8038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 7 4 5 6 9 10 11 12 13 14 15 16 17 8 18 19 20 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.5748 2.11 -1.8292 -0.4903 -2.07 -2.9741 1.8318 2.847 -1.8019 -0.3519 -0.4727 -3.0311 -2.0817 -1.2903 -3.9318 -2.8294 -3.0455 2.7958 2.6685 3.8483 -0.3627 1.2342 -0.118 0.5497 -1.3441 0.8807 0.1124 -0.9522 -0.4644 1.4295 0.8722 -1.8115 -1.0723 -2.0983 0.4183 1.7433 1.2484 -1.2389 -1.817 -0.5639 -0.2333 0.4227 -0.3271 -0.0014 0.5562 -0.1724 0.0209 -0.2656 -1.3681 -0.6417 1.0471 0.3165 1.6172 0.4079 -0.4339 -0.8313 0.857 -1.3189 0.3783 -0.0583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F6600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.5423 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18191017005174130113 12932741 1 18410292527365172278 12932764 1 17845657069868394652 14325111 11 18410854377801677981 14390081 3 18413383250498814161 19973954 147 18410013277261051377 20201158 50 18342739563805151990 23552423 10 18113621217669260198 29004967 10 18343304803049637800 3248919 1 18261664969338792444 5460574 1 9151174259437354565 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 4.84 1.26 0.68 0.5 0.15 -0.01 0.1 0.14 -0.18 -0.17 -0.05 0.03 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 276.373 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 4 0.28 7 0.66 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 3 3 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1