Mercurial > repos > marpiech > norwich_tools_docking

comparison test-data/rdock/1sj0_ligand.sd @ 2:bd50f811878f draft

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planemo upload
author marpiech
date Mon, 29 Aug 2016 08:10:31 -0400
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1:4bc2bd0a402c 2:bd50f811878f
1 LIGAND
2 OpenBabel03061313403D
3
4 63 67 0 0 1 0 0 0 0 0999 V2000
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38 33.8424 -3.8019 24.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
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49 33.0771 -5.2015 21.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
50 34.5750 -4.8437 20.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
51 32.8000 -4.0120 20.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
52 32.4248 -4.9327 19.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
53 31.5970 -3.2410 20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
54 31.8950 -2.1972 20.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
55 31.1253 -3.6247 21.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
56 30.5570 -3.2640 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
57 29.7656 -2.5506 19.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
58 30.0729 -4.2549 19.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
59 31.1870 -2.9120 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
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62 32.4130 -3.8420 17.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
63 32.9393 -3.6069 16.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
64 32.0839 -4.8933 17.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
65 33.4340 -3.6740 18.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
66 34.2956 -4.3392 18.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
67 33.8078 -2.6408 18.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
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135 M END
136 $$$$