Mercurial > repos > bgruening > featurestein
view test-data/rxn_maker_output1.sdf @ 0:0eb24d808e75 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 11:31:14 -0400 |
| parents | |
| children |
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RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 1.5741 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 19 23 2 0 8 3 1 0 23 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.3157 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 0.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 0.2743 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -0.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 2 0 8 3 1 0 23 15 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 3 0 11 6 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 15 17 2 0 12 7 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 0.5286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.2226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 1.7258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6283 -3.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -1.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 -0.5644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1342 -2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 0.1494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.4962 -2.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.0993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 1.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -1.6031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 3 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -0.3079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8344 -0.0441 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 2.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 0.2400 -2.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -1.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 1.3015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 2.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 2.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -2.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -3.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 3.7478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 15 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.2426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.1150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 2.3580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 0.7891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 2.3334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.2941 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -1.8425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -0.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 2.2384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -1.5354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 1.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 17 18 1 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.4030 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.9703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -2.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 1.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 2.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -3.4992 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 1.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 -2.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -2.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -0.0252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 0.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.1993 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 -1.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -1.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 1.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 2.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4737 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 0.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 -1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 2.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -2.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -2.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -1.2547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 1.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 2.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.9861 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -0.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 -0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 0.1266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 1.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -3.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 2 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5935 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -3.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 1.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 -0.4874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 1.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 3.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 8.2464 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 0.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 2.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 3 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5880 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 0.9213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -0.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 2.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 0.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -2.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 1.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 0.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.5987 -3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 1.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.8707 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -2.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.7433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 3.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.7087 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -2.5285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -0.7158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -2.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 0.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 3.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.0250 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 1.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 2.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 0.4340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 -0.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 1 0 19 21 2 0 21 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 6.9637 -0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 0.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 -0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -0.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -3.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 1 0 19 21 2 0 21 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.7651 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -3.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -1.0371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 1.4797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 2.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 21 2 0 21 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.3084 -2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -0.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -0.7484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 3.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 21 2 0 21 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1522 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 1.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 2.8804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 0.5435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 1.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 3.3506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.8489 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 0.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -1.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 -0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 3.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0424 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 2.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 0.4001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 1.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 3.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -0.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 5.1639 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 21 1 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.8427 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 21 1 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.7728 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 2 0 20 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 2 0 20 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 6.6331 -1.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 3.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 1.0178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -2.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -2.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 0.3633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 5.5200 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 5.4631 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 -0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.8612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 3.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 1.0377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -2.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 0.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 12 7 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8607 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -1.7818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.1983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 2.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 1 0 18 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -1.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 3 15 16 1 0 16 17 1 0 8 3 1 0 17 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 3 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7616 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -1.1358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 1.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 2.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 13 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.3880 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 1.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -0.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -2.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -1.8141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.1451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 0.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 2.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 2 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 9 4 1 0 19 14 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1644 -3.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 0.9284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4747 -3.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -0.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 0.6880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 2.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 8.3757 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -1.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -1.3799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.9078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -2.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.6798 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -1.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -2.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 1.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8911 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.6843 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8458 -3.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -1.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.8333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 2 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 3 0 11 6 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 8 3 1 0 M END $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.3539 -2.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.0268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 1.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 15 14 1 1 15 16 1 0 17 16 1 1 17 18 1 0 19 18 1 6 19 20 1 0 19 21 1 0 8 3 1 0 17 13 1 0 21 13 1 0 20 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 18 19 2 0 18 20 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.5279 -3.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.8916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 1.1912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 6 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 15 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.5896 -2.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 1.0615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 1.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -2.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 13 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.9889 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 0.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 1.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 0.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 3.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 1 0 20 6 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.9905 0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -0.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 0.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 0.0674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -1.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 0.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 2.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 3.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 5 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1213 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.9161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 2 1 0 12 7 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8090 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -0.9235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 3.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 12 7 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -1.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 0.5573 -2.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.0522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 2.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 8 3 1 0 16 13 1 0 17 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 13 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 21 13 1 0 20 15 1 0 M END $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 18 17 1 6 18 19 1 0 8 3 1 0 18 13 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 1 0 17 19 2 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 1 0 16 18 2 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 1 0 17 19 2 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 2 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 1 0 16 18 2 0 13 8 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.1361 -2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -1.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4405 2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.0312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 1.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 0.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 2 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2910 -3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.7198 2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -1.3337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 15 17 2 0 12 7 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.0177 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -2.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -1.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.0067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 18 20 2 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.9204 3.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -0.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 0.5275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 1.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 13 1 0 19 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 1.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 17 13 2 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4337 -3.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 -1.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.8290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 2.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 0.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -2.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1722 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 0.2094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 1.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 2.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7860 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 0.1111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 1.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -1.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -0.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 1.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 17 19 2 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 15 13 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.1706 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M CHG 1 2 1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.3063 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M CHG 1 2 1 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 2 0 21 2 1 0 18 13 1 0 M CHG 1 2 1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.2768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 0.5286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.2226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 1.7258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 5.9785 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 2.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -0.6978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 0.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 1.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 3.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -2.9585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -1.0488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -2.0349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2263 -2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 1.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -0.7726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 2.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 3.8293 3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 2.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -1.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -1.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 2.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -2.4776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -3.1017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -0.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.8612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 13 8 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4715 -3.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -2.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 2.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.0183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -1.6904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 1.2872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2396 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -1.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 1.0715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 1.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.6620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -0.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 1.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -1.4480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.8812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -1.2288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -1.4147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9643 -3.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 -0.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 0.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 2.3162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 18 20 2 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3754 -3.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 -0.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -0.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 0.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -1.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 1.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -1.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 15 13 1 6 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2467 1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -0.7279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -2.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 3.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.5002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -1.7799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 2 1 0 12 7 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4833 -2.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.1658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 1.8352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 0.1358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -1.6332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 2.5105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4038 -3.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 -1.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 0.7806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 2.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 0.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -1.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -2.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 2.5105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0385 -2.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -1.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 1.0156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 2.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 1.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 2.6892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -1.8646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 1.1214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 2.3645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8344 -0.0441 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 2.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 0.1834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 2.3470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7392 -3.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 0.6218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -0.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 0.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 0.0815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 2.2578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8586 -3.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 0.6629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 2.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 0.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 2.2095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 2.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8523 -3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 -0.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 0.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 0.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 2.1038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 2.0023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.2426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.1150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3800 -3.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 -0.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 0.8954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -0.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 1.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 2.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 2.3580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 2.2384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 2.5425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7352 -3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 -0.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -2.2688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 2.8881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7266 -3.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 -1.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 0.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -2.3593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 2.4448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 2.2933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1598 0.5091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 0.7891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2859 -3.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 -1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6813 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 0.9044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 2.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 2.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3908 -3.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -2.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -1.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 0.6775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 3.0163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 3.6007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -0.0525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0257 -2.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 -1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 1.1062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 2.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -0.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 0.8302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.1156 -2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.2941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -1.8425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 0.6898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2726 -3.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -1.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3131 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.9268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 -0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4404 0.6310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0872 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -2.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.6915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 1.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 3.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 3.6807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.5012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 1.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -1.5177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -1.5354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 3 0 11 6 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 8 3 1 0 M CHG 1 14 1 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 8 3 1 0 M CHG 1 12 1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M CHG 1 20 -1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M CHG 1 20 -1 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.7542 -2.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 1.3001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 2.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 -0.7196 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 0.6208 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6012 -1.3929 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 8 3 1 0 M CHG 2 18 -1 19 -1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M CHG 1 20 -1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 4.8959 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -0.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -1.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -1.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -2.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6186 1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 1.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 2.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -6.5632 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 0.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 0.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 0.5857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 2.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -0.7088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -3.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 6.3858 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -1.2738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 -0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 2.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 1.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.1450 2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 1.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 -0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5111 -1.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -0.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -0.8103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5531 0.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 3.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.2987 0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 0.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -0.8691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -2.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 0.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 1.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 3.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 0.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -6.2087 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 1.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 -3.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 0.3279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -3.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 9.7998 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -0.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -0.9512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9816 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2279 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 1.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.8633 -2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 -1.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 1.1306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 0.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -3.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.5576 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -0.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -1.6452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -1.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 0.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 -0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 1.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 2.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 4.0186 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -2.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -1.2081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -2.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -0.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 2.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 2.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -0.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -6.6421 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 0.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -0.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -4.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 0.0882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 8.8166 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3851 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 0.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -1.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 -0.9310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 -2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 1.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 3.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -1.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.4607 1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 0.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -1.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 -1.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -0.7669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -2.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 0.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 3.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1796 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 -2.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -2.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.4200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -2.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 1.7526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -0.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -1.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 0.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9191 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 0.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -2.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -1.2301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 -2.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 2.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 3 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6040 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -0.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 0.4363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 0.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -2.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -1.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 3 0 12 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -4.0983 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 2 3 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.5549 2.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 1.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -2.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -0.5651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 1.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 3.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.5460 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.0547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -2.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 0.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.2243 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 2.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 -2.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -3.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -2.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 3.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 4.6425 -1.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -1.0821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -2.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 0.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 2 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.6155 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 2.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.4055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 1.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -3.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 4.6127 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 2.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -2.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 -1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 3.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 6.3788 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -1.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 0.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -1.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -2.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 1.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 2.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 3 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.2066 -3.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -0.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 0.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 0.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.8928 -3.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -1.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 0.7572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 2.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -0.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -0.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 1.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 2 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.8945 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -3.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 0.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 2.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2245 1.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 0.4620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 1.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 0.3668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 6.8922 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -1.0822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 1.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 2 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2130 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 2.0693 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -0.4954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 1.8201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 3.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -6.5702 2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 1.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -0.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -3.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 0.2358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 1.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 0.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -3.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 9.1971 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6174 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 -0.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -0.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.5579 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -2.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 2.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 1.2232 -1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 3.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 0.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -2.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 12 7 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.5836 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 0.2413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -2.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 2.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 2.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -0.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 1 0 17 19 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.6833 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -2.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -3.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -0.4931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 1.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 3.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 2.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 2 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.8742 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 1.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -1.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -2.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3861 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 3.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 -1.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 2 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.2394 -2.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -0.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 -0.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 0.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 2 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 3.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 0.9281 -1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 3.3913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 -2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 3.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.9190 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -1.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 0.4744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 3.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 2.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 12 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.9362 1.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -1.2271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -0.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -2.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -2.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -3.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -1.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9328 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 0.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.6234 -3.2165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 2.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 1.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 3.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -2.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 1.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9971 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4301 -2.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 -1.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3130 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 1.1397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 2.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 0.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.3935 -3.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.4906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2655 -1.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 3.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.2504 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 2.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 3.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -1.0169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -2.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -4.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -1.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1488 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6249 2.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5987 0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.3215 -2.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 -1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 0.9958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 1.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -0.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9196 1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8289 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.9507 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -2.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -5.0309 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -3.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 0.1368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -3.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 8.1481 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -0.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -1.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.0033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0263 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 1.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5597 -3.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -1.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 0.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 1.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 3.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -3.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.7439 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.3808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 0.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -2.6894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 2.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 0.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.5266 -3.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.6784 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 0.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -5.2316 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 2.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -0.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -0.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -3.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 0.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -1.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 0.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -3.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 7.0242 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0082 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -1.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -0.9009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 0.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 3.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6455 1.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.2412 -3.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -1.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.5155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 0.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 4.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4471 -1.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.5636 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 0.1956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 3.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1577 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5985 -3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.0066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -4.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.7498 -3.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 0.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.3319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 -0.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -4.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.1460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 1.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 0.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -0.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6499 -3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1686 -2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 -1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 3.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 3 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 2 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1326 -3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -1.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 3.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1504 -3.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.0701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -0.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 -1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 10 12 1 0 4 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 21 23 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 2 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 10 12 1 0 4 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 21 23 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 2.2823 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 1.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 1.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 3.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 4 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 6.2876 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 -0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -1.2174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -0.8943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 -1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8957 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 3.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 2.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 21 23 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.3915 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -3.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -0.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -3.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.7189 2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 1.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 0.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 1.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 3.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 -0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 2 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 2 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 0.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 2.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.5442 -3.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -1.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.9104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 1.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 2.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -1.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -0.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.8771 1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -1.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -2.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 -0.8768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -2.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 0.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 1.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 7.1517 0.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -0.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 0.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 1.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 3.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.7351 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -0.9032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5848 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 1.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 3.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 8.2362 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -1.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -2.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -0.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 -0.8278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 3.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.0322 -3.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -1.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 0.8234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 2.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 2.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 -1.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6169 -0.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.3013 -3.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 -1.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.8999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 0.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 0.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2740 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.7899 -3.0796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6165 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 0.8466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 2.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9840 1.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 -1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 -0.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.1940 -3.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 -1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -1.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1667 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 0.8668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 1.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 0.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -1.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6721 0.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8693 -0.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 9.5855 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1823 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -1.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -2.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -0.8578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -2.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 -0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 1.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 3.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 10.1664 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9943 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -2.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 -0.8537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -2.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 0.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 1.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 3.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 2.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7262 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5456 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 2.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -2.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9116 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.3611 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8021 -3.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -1.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 0.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 2.1054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 0.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 2.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2727 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -1.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2830 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 0.9502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 1.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 2.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5085 -3.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -0.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 0.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 1.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 2.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0324 -3.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 -0.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3254 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.6489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 2.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 2.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 -1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -0.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 2.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -2.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 0.4100 -2.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -2.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 1.2407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 0.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 -2.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 4.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 15 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3172 -2.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -2.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7843 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 1.0814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 1.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -2.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 3.7054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 16 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.7659 -3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 2.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 3.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 0.9006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -3.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -3.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -2.0819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 1.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 23 2 0 23 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.3343 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9428 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 3.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.3314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 1.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 -0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 23 2 0 23 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 2.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.6628 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 3.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 2.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 3.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 0.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 0.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -2.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.3980 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 0.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 1.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 0.2635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 1.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 3.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.2941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -1.8425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1773 -2.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -2.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 1.1979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 2.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 2.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -1.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 -2.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 16 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.1657 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 2.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 3.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 1.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -2.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 22 1 0 22 23 2 0 23 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -8.2977 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7043 -0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 0.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 1.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 0.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 -1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 22 1 0 22 23 2 0 23 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 0.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5890 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 3.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.1607 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 1.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -0.8192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -2.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8358 -3.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 0.8060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 2.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7214 -2.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7728 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.9154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 2.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -0.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 0.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 0.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5291 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.9628 1.3473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -2.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.8158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 3.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.3647 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -0.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.1517 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.2334 -3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4945 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.2615 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 1.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.4563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -3.4351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.1927 -3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 0.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.6569 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -2.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -0.7787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 0.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 3.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.8403 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -1.2559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -2.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 0.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 1.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 2.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 1.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 2.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 2.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.6581 -2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -1.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -2.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 2.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.8031 -3.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -1.4360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.8737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 2.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -1.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 1.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3508 -2.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 -1.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 1.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 1.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 0.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.4183 3.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -1.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -0.9931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 1.3525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 2.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -2.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -3.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 2 3 17 18 1 0 18 19 3 0 17 20 1 0 20 21 3 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0371 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8524 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 2.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 0.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -0.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 3.3853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 4.1853 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -1.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -3.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -1.3028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -2.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 1.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.6092 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -1.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -0.8704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 0.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 3.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -0.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.5528 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 0.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -0.5947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 0.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3722 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 3.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 1.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -1.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.7518 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 1.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -1.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -1.0416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 1.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 -1.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -1.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 15 13 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0104 -3.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.6717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -1.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 2.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 1.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0382 -3.2631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 0.6964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 0.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 2.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 15 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -1.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5858 -4.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4954 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 2.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -0.4732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 3.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 9 4 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 0.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 1.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 2.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0698 -3.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 -0.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 0.7683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 0.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 2.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 1.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 2 0 21 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1925 -3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 -1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 19 22 2 0 8 3 1 0 22 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -8.7059 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -0.7876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 3.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 1 0 22 23 2 0 23 4 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -1.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 0.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 19 23 2 0 8 3 1 0 23 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -1.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 15 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0675 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -1.1004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 3 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 3 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 9 12 2 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6445 1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -2.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 2.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -1.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 1.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 2.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 3 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 2.0224 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 3 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -7.5023 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 0.4979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5820 -2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 1.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 2.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -1.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -3.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 2 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.7286 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -2.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 1.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5158 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 13 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 13 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 13 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.2870 -2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 1.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.1674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 0.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 1.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.0909 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 1.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -1.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -1.1468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 0.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 2.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 2 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8302 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -2.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0344 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 1.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.2597 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 1.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 2.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 1.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1461 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -1.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.8752 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -1.4429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.0495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 0.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 1.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 2.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 2.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.3334 2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -1.3113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7003 -2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 2.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.7223 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -1.2850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 1.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 2.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.1897 -2.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7801 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 0.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -1.0660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -2.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 1.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.1799 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 2.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.3672 2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 8.5861 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -1.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.1398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -2.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 1.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 2.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 1.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 1.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0745 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 0.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 0.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2231 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5546 -0.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -3.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 10 5 1 0 20 15 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7416 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -1.2303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 2.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 9 4 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.2890 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -2.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 2.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 0.7361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -1.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 2.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 21 2 0 21 4 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 12 7 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 12 7 1 0 24 15 1 0 24 19 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3662 -2.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.9585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 2.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 1.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.6277 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 1.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 2.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -1.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -0.9889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 2.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6127 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 1.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -0.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -0.7957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 3.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 2 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.4484 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 -1.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -2.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 0.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 0.1838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 3.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 22 2 0 22 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6694 -3.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -0.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 0.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -1.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -2.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 2.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2920 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 1.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 2.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -1.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 1.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 1.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 17 22 2 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -7.5570 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -1.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -2.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 0.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 0.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 3.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 23 2 0 23 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 7.1393 -0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 2.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 2.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -0.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -0.1461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 -0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -3.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 0.6898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3669 -2.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7536 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.2030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 2.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -2.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 16 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2456 2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 -0.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -0.6669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -0.6119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -2.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 0.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.5977 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -1.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 -0.8287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -0.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 0.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 3.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -7.1243 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -2.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 0.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.6080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 2.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -3.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.2335 -3.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 -1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1430 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 0.6746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 3.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.4082 -3.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2430 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9691 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 0.8559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 2.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 2.3819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6311 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7713 -1.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.2306 -2.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 -1.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0842 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 1.0180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 2.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -0.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 1.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 -2.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -0.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.4374 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4472 1.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 0.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 0.5401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -0.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -0.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -3.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.1843 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -1.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -1.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -0.8544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 1.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 3.1134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.0023 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 1.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.8897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.7005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -2.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 3.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 1 0 19 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.7357 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -0.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -0.7241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -2.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 1.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 3.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 3 17 1 0 17 18 1 0 14 9 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.1017 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -1.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -0.9809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 2.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.4014 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.2995 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -1.1306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 1.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 3.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 4 19 1 0 19 20 1 0 20 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.5970 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -0.8646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 3.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 7.6151 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.8462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7157 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 3.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -1.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 4 20 1 0 20 21 1 0 21 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4203 -2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.6908 -2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 -1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6174 -1.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.3487 -2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 -1.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2279 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9816 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 0.9512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 11.7784 0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5781 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 -2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6361 1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 11.1106 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1104 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 10.2455 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -7.1717 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8007 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 0.3599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -0.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 -0.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 3.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 1 0 21 23 2 0 23 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5693 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 1.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 0.5080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 3.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.1868 -2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 -1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 1.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 0.4121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -0.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 2 0 21 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.4533 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -2.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 0.4404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -0.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -0.8718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 3.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1328 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 2.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1328 -1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 4.2625 2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2135 -2.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -1.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.8525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -2.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6683 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 3.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 8.4557 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -0.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -0.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -2.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 0.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 0.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 3.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.4288 -3.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -1.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 0.8986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 1.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 16 15 1 6 16 17 1 0 18 17 1 6 18 19 1 0 20 19 1 1 20 21 1 0 20 22 1 0 18 23 1 0 8 3 1 0 22 14 1 0 23 14 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 8 3 1 0 22 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 3.7420 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.6698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 2.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 21 1 0 21 22 1 1 21 2 1 0 22 4 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8191 -3.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -1.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 0.6026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 0.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 3.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 8 3 1 0 23 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8746 -3.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 -1.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 0.7036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -0.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 0.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.6671 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1692 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 2.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -1.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 3.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -1.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -2.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 21 2 0 21 22 1 0 22 23 1 0 21 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -7.3828 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5187 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -0.6515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -0.5162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -2.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 3.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -3.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.4010 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 -2.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4466 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 2.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.8340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -2.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 0.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 3.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 -1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 9 23 2 0 23 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7292 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 -0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 3.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5889 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 -1.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.9690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 2.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6074 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5027 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -0.3788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 0.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 3.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 9 4 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2709 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -7.1299 1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -0.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -0.5801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 0.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 3.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 -2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 4.6111 -3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -2.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 0.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 0.7347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 -0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -3.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 2.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 3 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 2 0 20 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3547 -2.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 1.1109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.8287 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -1.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 -0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 -1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 21 2 0 21 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.2484 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 0.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 8 22 1 0 22 23 2 0 23 5 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8691 -3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 -1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.2684 -2.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -1.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0877 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -0.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 21 2 0 21 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 8 3 1 0 20 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 2.4343 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 0.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 -0.6418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 19 14 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.1512 -3.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 -0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 0.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -0.1446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 -1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -0.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8476 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 14 1 0 23 18 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.6854 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 -1.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.7508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 1.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 3.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 0.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3571 -3.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 -0.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 0.6729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 1.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 -0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 8 3 1 0 21 14 1 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 14 1 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4624 -3.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -1.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 1.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 0.7339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 2.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.4812 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -1.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -0.7670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 1.1829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 3.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 6 20 1 0 20 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.8143 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 0.6275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 2.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 0.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 23 14 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 23 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 5.9446 2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -0.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 1.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 3.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -3.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2238 -3.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -1.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 2.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 1.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 3.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 2.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -2.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 3 0 11 6 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 8 3 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.2549 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 -2.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 2.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 0.7482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 1.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 2.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 2 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 8 22 1 0 22 23 1 0 23 5 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3861 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 -2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5988 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 16 2 1 6 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 19 22 1 0 22 23 1 0 13 8 1 0 23 16 1 0 M END $$$$ RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9444 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 -0.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -0.1189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -3.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 15 14 1 1 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 17 23 1 0 8 3 1 0 22 13 1 0 23 13 1 0 21 15 1 0 M END $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -3.0500 -3.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -0.1955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -1.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 15 14 1 6 15 16 1 0 17 16 1 6 17 18 1 0 19 18 1 1 19 20 1 0 19 21 1 0 17 22 1 0 8 3 1 0 21 13 1 0 22 13 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4479 -3.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 0.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 2.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -2.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 2.9117 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -0.4277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -3.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 9 22 1 0 7 2 1 0 19 14 1 0 22 4 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9054 -3.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -1.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.9635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 1 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 1 19 20 1 0 21 20 1 1 21 22 1 0 8 3 1 0 21 13 1 0 22 18 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 1 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 1 8 3 1 0 21 13 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 17 16 1 6 17 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 20 22 1 0 19 2 1 0 13 8 1 0 20 17 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 19 20 2 0 19 21 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 6 8 3 1 0 21 13 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.1972 -2.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -0.6797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -1.8406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 3.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 8 3 1 0 23 13 1 0 22 16 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 18 17 1 1 18 19 1 0 8 3 1 0 18 13 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 1 8 3 1 0 21 13 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 19 20 2 0 19 21 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 6 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 6 8 3 1 0 21 13 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 6 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 17 16 1 1 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 20 22 1 0 19 2 1 0 13 8 1 0 20 17 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 6.2249 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 22 1 0 22 23 1 0 23 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 0.3801 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -1.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -0.9338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -2.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 0.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 0.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 17 22 1 0 22 23 1 0 23 2 1 0 12 7 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.6525 -3.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -1.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 0.8784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 2.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 2.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 2.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0406 -2.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -1.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 1.0242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 2.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 1.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 -2.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4118 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -1.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.9991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 2.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 3 1 0 13 8 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1911 -2.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -1.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 1.0077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 1.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 2.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2078 -2.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 -1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 1.0213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -0.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 1.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.1552 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.8301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 3.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 12 7 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 0.1939 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -1.0337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -1.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -1.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 21 20 1 1 21 22 1 0 8 3 1 0 21 13 1 0 22 18 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 2.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7955 -2.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -1.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -1.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 1.0762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -0.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 17 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.4815 -2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.2140 -3.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 1.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -0.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 8 3 1 0 22 13 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 3.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 23 1 0 8 3 1 0 23 13 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.6912 -2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4539 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 2.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 3.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 8 23 1 0 23 2 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 5.3107 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -1.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.6365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 0.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 0.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 -3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 19 23 1 0 23 2 1 0 15 10 1 0 M END $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0087 -2.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.0358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 1.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 15 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 2 1 0 15 10 1 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.4829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.6393 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 0.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 2.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 0.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 -1.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 13 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 7.5242 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -0.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -0.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -0.2200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 -0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -2.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -3.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 8 3 1 0 21 16 1 0 11 6 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 21 13 1 0 20 15 1 0 M END $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 16 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 12 7 1 0 M ISO 3 1 12 2 12 15 12 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M ISO 1 13 12 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M ISO 4 13 14 14 14 15 14 18 14 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5160 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 1.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -1.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -1.2594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 1.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 12 7 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 9 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 12 7 1 0 24 15 1 0 23 18 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 12 7 1 0 24 15 1 0 24 19 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 12 7 1 0 17 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 3.6722 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 0.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.9114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 7 1 0 22 17 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 7 1 0 22 17 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 12 7 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8131 0.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.1379 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -1.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.3815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 2.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.4917 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 1.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -2.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 0.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 0.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8269 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 1.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 2.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 1 0 19 21 2 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.2988 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -1.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5361 0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -0.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 0.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -3.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 10 12 1 0 3 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 21 16 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 8.3373 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 0.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 2.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 21 1 0 21 22 2 0 21 23 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 7.5864 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 9 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 16 18 1 0 13 8 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9840 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 -1.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4891 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 0.8656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 1 0 21 23 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 3.5009 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 -1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 20 22 1 0 14 9 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 5.5896 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 -1.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.0984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 1.1858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 2.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 20 1 0 20 21 2 0 20 22 1 0 17 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 2.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 9 1 0 22 17 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 1 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0127 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 12 7 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 12 7 1 0 24 15 1 0 23 18 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 12 7 1 0 24 15 1 0 24 19 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7553 -2.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -1.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 1.1017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 1.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 6 18 19 1 0 19 20 1 6 20 21 2 0 20 22 1 0 8 3 1 0 19 17 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 8 3 1 0 23 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1058 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -1.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 17 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 12 7 1 0 17 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 12 7 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.4610 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.8951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 0.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 0.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 18 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 7 1 0 22 17 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 7 1 0 22 17 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M CHG 2 19 1 20 -1 M END $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -0.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 M CHG 2 19 1 20 -1 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3915 -2.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -1.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 0.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 2.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -0.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 0.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -0.2454 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 7.7761 -1.1894 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 2 0 8 3 1 0 M CHG 2 17 1 18 -1 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 1.4185 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.2758 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M CHG 2 16 1 18 -1 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M CHG 2 16 1 18 -1 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M CHG 2 16 1 18 -1 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.9459 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2684 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 15 1 0 M CHG 2 21 1 23 -1 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0229 -3.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 0.7749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 2.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -2.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 1.4147 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 2.6927 2.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 1.6280 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 14 1 0 M CHG 2 20 1 22 -1 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 1.8433 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0409 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 3.1628 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 14 1 0 M CHG 2 20 1 22 -1 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 1.5741 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 1.4901 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8967 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 8 3 1 0 23 15 1 0 M CHG 2 20 1 22 -1 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.3157 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 0.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 0.2743 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 7.0167 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -0.9470 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0304 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 1 0 22 23 2 0 8 3 1 0 23 15 1 0 M CHG 2 19 1 21 -1 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -0.8325 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -2.3300 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 M CHG 2 18 1 20 -1 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.2048 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -1.0157 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 M CHG 2 18 1 20 -1 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -0.7289 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 M CHG 2 19 1 20 -1 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.5011 -2.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -0.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.4586 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.8946 -2.4659 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2242 -2.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -0.3471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 0.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 3.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 M CHG 2 12 1 13 -1 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 1.2046 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 M CHG 2 18 1 20 -1 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 1.8234 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 M CHG 2 12 1 20 -1 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M CHG 1 17 -1 M END $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 1.6539 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 9 12 2 0 8 3 1 0 M CHG 1 10 1 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.5035 2.4448 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 8 3 1 0 21 15 1 0 M CHG 2 19 1 20 -1 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.6406 2.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9351 0.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -5.6127 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -1.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -1.2131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -2.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 1.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 2.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 1.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 7 20 1 0 20 21 2 0 20 22 1 0 5 23 2 0 23 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9593 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -0.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -0.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 3.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 21 1 0 21 22 2 0 21 23 1 0 6 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.4736 -3.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0313 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 0.8708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -0.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9263 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 4.7520 3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -1.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5051 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 0.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 -3.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 4 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 2 1 0 16 11 1 0 24 19 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 4.9519 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 1.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 1.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 0.8499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -0.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3069 -1.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -3.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 15 10 1 0 23 18 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.6436 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -1.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.8218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 0.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 1.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 3.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 0.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 2 2 0 17 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.0230 -3.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -0.1898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -0.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -0.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -2.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -2.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 15 1 0 23 18 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.6768 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -1.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 -0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 2.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 3.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 2.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -0.4587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 1.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 3.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 10 22 1 0 22 23 2 0 22 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4132 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -0.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 1.1663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -2.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 2.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 2.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 0.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -1.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -3.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 2 0 16 17 1 0 17 18 2 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 22 2 1 0 13 8 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 2.6250 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -1.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -0.4512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -3.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 3.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 0.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 2 1 0 13 8 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3696 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 0.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -0.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 -0.2715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 3.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 -2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 8 20 1 0 20 21 2 0 20 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0311 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.4286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 2 1 0 13 8 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.3349 -3.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 0.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -0.5220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -1.4278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 -1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -3.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 22 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3636 -2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7676 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.7956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -2.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 0.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 1.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 2.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 0.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 1.0438 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 2 1 0 16 11 1 0 M RAD 1 23 2 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 5.2776 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -1.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -0.5719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 0.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 -3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 0.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 1.0469 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 2 1 0 15 10 1 0 M RAD 1 23 2 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6767 -2.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -1.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 1.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 1.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 3.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -1.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6321 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 0.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.1224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -2.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 0.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -5.3346 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 -0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 0.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 0.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -1.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 -0.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 2 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8023 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 0.4227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 1.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 3.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -2.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 -1.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 1.0997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 2.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -0.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 0.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 1 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -8.4723 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 0.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -2.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 0.5450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 3.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 9 22 1 0 22 23 1 0 23 6 1 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4507 -2.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3705 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 1.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 0.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6191 -3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 -1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5209 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.5481 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.5768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -2.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 0.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 3.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -0.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 0.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 3 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 15 10 1 0 22 18 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.4829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6347 -2.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -1.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 1.2640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 2.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -0.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 2.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 1.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 0.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 -0.4734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 0.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 2 1 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.9445 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4451 -0.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 1.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.3674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 3.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 1 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6216 -3.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -0.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.4367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 1.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 0.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 -0.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 8 3 1 0 20 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8589 -2.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 1.0687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -1.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 22 13 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.5528 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 1.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 0.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 1.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 -2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 15 10 1 0 22 18 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 4 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 7 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 4 1 0 18 13 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7760 -2.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 0.8959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 1.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 4.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 1.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -1.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 17 12 1 0 23 18 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 23 1 0 8 3 1 0 23 13 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 6.9895 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -0.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.0510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7655 -0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 8 3 1 0 21 16 1 0 10 5 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1885 -3.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -1.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.7383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 -0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 3.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.4837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 8 3 1 0 21 16 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 1.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 8 3 1 0 21 16 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3173 -3.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.7119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 1.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 3.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -3.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -1.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9067 -3.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -1.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 0.8461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 2.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -2.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 15 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 1.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 17 13 2 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9231 -3.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 0.6630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 2.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 1.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -1.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 15 19 2 0 19 20 1 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 15 22 2 0 8 3 1 0 22 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -1.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5147 -3.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -1.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 0.6663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 2.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 1.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 2.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 2.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 -1.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 2 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 19 21 1 0 15 22 2 0 8 3 1 0 22 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 19 21 1 0 15 22 2 0 8 3 1 0 22 12 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8765 -2.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3759 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 1.0606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 -0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -2.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 8 3 1 0 24 16 1 0 24 19 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7824 -3.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -1.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 0.2770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 1.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 0.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -3.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 3.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 4.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 14 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 8 3 1 0 24 12 1 0 24 19 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5252 2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 0.3117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6662 -1.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -3.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 3 0 12 4 1 0 22 17 1 0 12 7 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 5.8195 2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 3.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 0.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 0.5066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -0.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 2.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 2.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 0.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -3.0782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -3.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 5 1 0 16 11 1 0 24 19 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 0.3264 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 4.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -0.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -0.0561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 2.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 3.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 12 24 1 0 24 2 1 0 24 6 2 0 21 16 1 0 M END $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.3378 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.2541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -0.2435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 3.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 -1.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 23 1 0 23 24 1 0 24 2 1 0 24 6 2 0 19 14 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8822 -2.9132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 -1.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 1.0195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 2.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 1.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -2.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 15 1 0 23 18 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9267 -3.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 -0.9766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.2036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -1.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -3.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 3.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 12 1 0 23 18 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3674 -3.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -1.3892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 2.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -1.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 22 14 1 0 22 18 2 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0598 -3.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 -0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3344 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -0.0327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 1.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -1.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -0.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 -0.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 12 1 0 22 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7415 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 22 14 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6775 -3.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 0.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 2.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 0.2266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -2.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 12 1 0 22 17 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 1.9471 3.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 1.1493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -0.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 -0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 15 1 0 22 18 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9920 -3.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -0.1233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 -1.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -0.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -0.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 17 21 2 0 21 22 1 0 22 23 2 0 8 3 1 0 23 12 1 0 23 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -0.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 21 17 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5162 -3.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 1.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.0971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 -2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 0.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 12 1 0 22 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 1.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 8 3 1 0 22 14 1 0 21 17 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.8355 -2.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -0.2044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -1.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -1.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 2.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 2.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 8 3 1 0 22 12 1 0 22 15 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 5.8044 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 0.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 3.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 1.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -2.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -0.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -0.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 1.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 2.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 0.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -3.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 1 0 22 23 2 0 22 2 1 0 10 6 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1586 3.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 1.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 1.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 0.4843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 3.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -2.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -1.1555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 2 1 0 13 8 1 0 21 17 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 0.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 15 22 2 0 8 3 1 0 22 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 12 2 1 0 21 16 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 3 0 12 2 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.5525 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5292 0.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -0.2023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -0.3366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -1.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 -1.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 3.4778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 11 2 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 5.5437 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -1.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -0.5602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 0.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 0.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 -3.3871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 0.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 2 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7856 -3.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -0.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 0.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 3.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5982 -3.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 0.0745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 1.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -1.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -0.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 2.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 8 3 1 0 20 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8351 -3.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -0.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 0.3786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 0.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -1.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 15 19 1 0 19 20 1 0 8 3 1 0 20 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3534 -3.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -0.8260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 0.4182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 0.3964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1917 -3.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 0.3739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 8 3 1 0 18 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -0.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 8 3 1 0 19 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 17 18 1 0 17 19 2 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 15 13 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 17 19 2 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 15 13 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 8 3 1 0 16 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 8 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M ISO 2 12 14 14 14 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M CHG 1 17 -1 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 3 1 0 M CHG 1 16 -1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M CHG 1 20 -1 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.6218 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -1.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -0.2691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.0514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -2.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 1.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 2.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 4 18 1 0 18 19 1 0 19 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 13 8 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0458 -2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -0.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -0.0390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0770 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 14 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 3 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 13 8 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 12 7 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.6819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -2.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 14 9 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 12 7 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.9430 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -0.3096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -1.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -1.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -2.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 2.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 0.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 3 17 1 0 17 18 1 0 14 9 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.8170 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -1.8671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 -2.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 -1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -3.2344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.3504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 2 0 5 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 7.7957 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 0.3681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 1.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 1.6105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.7675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 0.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 6.1759 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -0.2325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -1.0840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 0.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4803 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 1.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 4 19 1 0 19 20 1 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0841 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -0.5754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 3.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4298 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 8 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 1.2342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 2.1166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 0.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8973 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 0.9313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 2.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 1.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.5689 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -0.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 -0.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 3.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 7 2 1 0 20 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3101 -2.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 1.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 2.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1835 -3.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -0.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 2.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 19 22 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3590 -2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -1.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 1.1608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 2.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 1.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.0406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 0.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0602 -2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -1.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 1.0696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 1.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 0.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 1.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 18 21 2 0 17 22 2 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -1.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 8 3 1 0 22 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2519 -2.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -1.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.2130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 2.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 2.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -0.6012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 -1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 17 20 2 0 16 21 1 0 21 22 2 0 8 3 1 0 22 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0240 -2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 -0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 1.1230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 2.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 5 21 1 0 21 22 2 0 22 2 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.1871 -2.6643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 1.1410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 2.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 1.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 1.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4813 -2.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -1.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 1.0813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 -0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 0.7698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9095 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 18 16 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 13 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 9 12 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.9279 -3.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 0.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -0.3626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -0.6688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0140 -3.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -0.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -0.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -0.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -1.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -0.0390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 3 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -0.0474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 0.8703 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 1.7767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -0.5378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 0.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.1138 3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 2.6163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.7666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 0.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 -1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -3.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.9528 3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 2.4694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -2.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -1.2881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1333 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 1.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 4.8920 3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 0.2658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -2.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -1.1854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -2.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 2.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 2.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -4.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 20 2 0 19 21 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 2.7260 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 1.7315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.1241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 -2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 2.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 4 17 1 0 17 18 2 0 17 19 1 0 14 9 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 2 15 1 0 15 16 1 0 15 17 2 0 12 7 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 1.1922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.7261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 2 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 0.8764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.8897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 22 2 0 22 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 5.5201 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -1.2706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 1.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 0.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -0.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -3.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 2 0 20 21 1 0 21 22 2 0 22 3 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 1.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 21 1 0 21 22 2 0 22 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 8 3 1 0 21 15 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 20 21 2 0 8 3 1 0 21 13 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 7 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 3 1 0 20 15 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.8511 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -2.3896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.4089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 3 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 2.0478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 2 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1326 -3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -1.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 3.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.5976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.6142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 8 3 1 0 21 16 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 4.7258 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.6372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -2.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -0.7139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 1.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 5.8846 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 0.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -0.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.0710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.4997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.3178 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 2.1531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 0.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 0.0582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 1.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 1.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -3.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 3 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.1607 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 1.3319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -0.8192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -2.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.8731 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -0.6395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 1.7820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -0.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 0.6949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.0959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -3.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 2 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 3.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.7602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 1.7798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.3522 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -2.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -0.3553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -4.7198 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -2.4365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.1673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 1.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -2.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 20 1 0 20 21 1 0 20 22 2 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.2617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 8 3 1 0 22 17 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M ISO 1 13 14 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 18 20 1 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -0.0408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 2.2003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.1722 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -3.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.7354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 3.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 1.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -1.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.5776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -2.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 0.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 1.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 3.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 4 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -1.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 1.4909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 1.7039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 0.1045 -2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -1.8880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 0.5607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 8 3 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.5299 -2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -1.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 1.1055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 2.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 1.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 3.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 1.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -2.2540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -0.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1220 -3.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -1.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 0.8251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 1.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 1.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -0.5227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -0.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -2.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 8 3 1 0 19 14 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4974 -2.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -1.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.0303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -0.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 1.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 0.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.8516 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 1.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 1.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.5425 -2.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 1.2461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 2.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 2.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -0.5128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 8 3 1 0 19 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9577 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 -1.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 6 2 2 0 18 13 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 1.7108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.5041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 8 3 1 0 17 13 2 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -1.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5890 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 21 17 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8401 -3.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 0.9129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 1.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -1.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -0.7379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 8 3 1 0 20 16 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 8 3 1 0 21 17 1 0 M END $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 13 20 1 0 20 21 2 0 20 22 1 0 8 3 1 0 19 15 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 3 1 0 18 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 3 1 0 19 15 2 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 8 3 1 0 21 17 2 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 8 3 1 0 21 17 2 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.8807 -2.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 1.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.6414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -1.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -0.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 2.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 1.5859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 8 3 1 0 22 13 1 0 21 16 2 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.6243 -3.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -0.5462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -1.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -0.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 8 3 1 0 17 13 1 0 22 15 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0459 -2.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.0513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 2.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 1.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 3.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -0.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 1.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 22 14 1 0 21 16 1 0 M END $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7415 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.0719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 8 3 1 0 22 14 1 0 21 16 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.8732 2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -1.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -1.5326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 3.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 2 2 0 19 14 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4324 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 1.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 0.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -0.8176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -2.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -0.7081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -1.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -1.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 1.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 2.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 6 2 2 0 19 14 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.8691 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 1.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 0.5717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -0.5710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 6 19 1 0 19 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0782 -2.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -1.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 1.0868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 2.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -1.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 8 3 1 0 18 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 8 3 1 0 17 13 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.4062 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1401 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 8 3 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -3.9037 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 0.8753 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 -3.3224 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 0.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 -2.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.3275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 2.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 5.6369 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -0.0134 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 4.8491 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -1.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -0.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 3.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 7.9637 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 0.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 0.6279 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 4.2381 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.8566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -2.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 1.0915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 19 14 1 0 M END $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 4.2087 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 -0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 0.0651 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.1226 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -0.7217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 1.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 3.2407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 18 13 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 16 11 1 0 M END $$$$ RDKit 2D 25 25 0 0 0 0 0 0 0 0999 V2000 6.4130 1.5635 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 2.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 1.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -2.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 0.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -3.7808 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -2.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -1.2584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 2.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 2.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 3 0 23 18 1 0 M END $$$$ RDKit 2D 25 25 0 0 0 0 0 0 0 0999 V2000 4.6032 3.2715 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 0.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 0.6169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 -0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 2.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 2.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -2.5373 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -4.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 10 23 1 0 23 24 1 0 23 25 1 0 20 15 1 0 M END $$$$ RDKit 2D 25 25 0 0 0 0 0 0 0 0999 V2000 3.1182 4.0704 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 3.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -2.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 2.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -0.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -3.3098 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -3.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 8 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 18 13 1 0 M END $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3482 0.4549 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 8 1 0 M END $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6954 -0.3113 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 3 0 12 7 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.8429 -1.6883 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 3 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2517 -0.1494 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 3 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 3 0 15 10 1 0 M END $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.5180 -1.3305 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 21 2 1 0 17 12 1 0 M END $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -7.0936 -0.3463 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 3 0 5 19 1 0 19 20 2 0 20 2 1 0 16 11 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.8638 -1.2788 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 2.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 0.3700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 2.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3026 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 5 22 1 0 22 23 2 0 23 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 7.8249 -0.6567 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.5724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 0.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -0.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3890 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 -0.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 3 0 5 22 1 0 22 23 2 0 23 2 1 0 19 14 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 0.3625 -2.5481 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 -1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4685 -1.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9504 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 3.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -0.2647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 0.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -3.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 5.5580 3.4592 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 2.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -1.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -1.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -1.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -1.1578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 0.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 1.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 2.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 3 0 20 15 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1577 -1.8781 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 6.3728 0.0408 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6543 -2.1510 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 0.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8579 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2325 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -0.0599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -3.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -6.0026 1.6746 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 1.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -3.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 8.6686 0.8376 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 17 12 1 0 M END $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9020 0.8100 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 3 0 14 9 1 0 M END $$$$