36 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 22 11 23 11 12 24 12 7 8 11 13 9 10 14 12 15 16 17 18 19 20 21 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 11 13 3 1 8 1 6 12 15 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.6959 0.1282 0.33 -2.0405 -2.9528 0.5067 1.9281 -0.6864 2.1552 3.0137 0.3173 -2.0037 0.4481 2.0603 -0.5715 1.9571 1.5088 3.1884 2.9157 2.9624 4.0127 -1.3862 0.008 -2.9013 0.7864 -2.1691 -1.8077 0.6695 0.0272 0.0976 0.5839 0.8925 2.0616 -0.2456 -1.3759 0.4794 0.172 0.4543 1.9569 2.2645 2.708 2.3565 -0.1847 -1.3001 0.1139 1.3844 -3.1096 0.3996 -1.7483 0.9827 -1.2477 1.6461 -0.3246 0.2458 -0.1526 -0.3377 0.1816 0.5506 -0.101 0.3051 1.3415 -1.2345 -0.1041 1.2394 -0.4194 -0.0321 1.6399 0.2618 0.2809 -2.0822 0.7312 2.0312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000002400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.2055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18113622304554513925 12423570 1 13140256952749794660 13024252 1 14347167192494208204 13380535 21 18191036805538009788 137420 1 15904392166449961794 15775835 57 18336261331657297036 16945 1 18411145709770589442 17834069 17 18264786508683324904 18175812 5 17894912944651665541 20653085 51 15984560990999780536 21028194 46 18342737437870031032 21061003 4 18120378653209527650 21922407 69 17845374349804842435 23235685 24 18343298171942093912 23419403 2 13565648582346274404 430814 3 17846500305134978457 5084963 1 18411688894416422408 528862 383 18269265772978542694 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 217.61 3.58 1.9 1.2 0.15 0.64 0.11 -1.18 -0.73 0.67 -0.02 -0.49 0.03 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 419.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 46 30 11 50 44 36 22 49 53 39 55 59 41 51 43 20 48 27 35 29 4 58 17 33 16 34 54 57 52 8 10 18 60 47 13 56 31 14 26 24 12 23 32 7 19 15 45 42 37 40 38 3 28 9 21 25 6 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 11 0.66 12 0.66 2 -0.65 22 0.4 23 0.5 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.06 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 11 anion 3 4 5 12 anion 3 7 9 10 hydrophobe 12 2 0 2 0 0 0 0 1 1