38884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.0391 0.6268 -0.4213 -0.8652 -1.7679 -1.4645 1.4462 -3.5815 1.8687 2.6758 0.3975 4.1696 -0.447 -0.153 4.9816 -2.2032 0.0575 -4.1868 1.9525 2.5519 -5.6768 2.238 2.0458 2.3327 2.512 4.347 4.5187 4.6787 6.0463 4.8519 -0.7502 0.8447 0.4302 -4.1364 -3.7405 -4.0315 1.1608 2.3206 2.769 2.167 3.0555 3.2805 -6.1452 -5.8731 -6.1615 -2.464 -0.966 -2.5102 -2.8216 2.3607 -0.0174 -3.4759 0.9605 1.5419 1.7764 1.3882 1.8947 2.4656 0.1606 2.0873 1.1087 3.8462 -0.3058 -3.7197 -3.1751 -0.1351 0.6424 2.3523 2.6833 0.9448 2.7412 0.9915 2.9991 2.1708 1.2397 4.5781 4.1266 3.9345 1.8087 -0.7601 -0.9917 -4.1399 -2.79 -4.4482 -3.0925 -2.2447 -3.9917 -1.1023 0.5283 0.2978 -0.0371 0.2589 -1.4142 1.0422 0.2441 -0.0007 0.0888 -0.2619 0.8056 -0.4732 0.516 -0.1715 0.4982 0.2609 -1.4423 0.0066 0.7625 -0.5321 1.4654 -0.8587 -0.7575 1.3158 1.5217 -0.9844 -1.1708 0.5019 0.3426 -1.9668 -1.2028 -2.123 0.6489 0.0575 1.7877 -0.2576 -1.4243 0.3089 2.0916 1.9089 1.4415 -1.8789 -0.5807 -0.8502 -0.9644 -1.6066 0.1241 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000097E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.2751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17988635303134811631 12553582 1 17980760429453632467 13083527 12 18192697965126853691 13140716 1 18195787773268522442 13257819 37 18116729593133839364 14251757 5 17760104191051068020 14790565 3 18339651156335122729 15420108 30 17985579794860854011 16752209 62 17977938309169114274 19591789 44 17978508960056796059 20028762 73 17768810115498631031 20600515 1 17034681207794270809 20645476 183 17896882251681812588 20645477 70 18339343190552901183 20871999 31 18050569848340187908 20905425 154 18128535959882675724 21452121 199 18195229032604506081 23366157 5 18044098951616594816 23419403 2 17608976068013830251 23557571 272 16978985403144561830 23558518 356 17977668610766201025 23559900 14 18052522284342864953 25147074 1 18058167216327932649 266924 87 18338798914231864917 2748010 2 17619621823268013873 283562 15 18343309162405631144 3060560 45 18267008622131719333 3084891 72 18340768260047956248 3178227 256 18266468783623989593 3759504 43 18042403719192049956 43471831 8 18410854339379516336 59554788 191 17978779117551952487 81228 2 17404569469261629587 9925002 15 17627186214064116430 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 398.49 7.53 5.42 1.12 4.1 4.19 -0.06 -3.88 -3.94 -3.99 1.21 -0.6 0.42 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 777.994 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 243 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 35 72 83 34 86 43 53 96 90 42 50 58 54 31 106 25 11 103 29 20 79 62 87 46 104 2 59 38 13 84 24 9 63 93 100 36 19 80 107 99 41 60 56 98 69 74 73 68 89 7 27 70 52 33 82 18 95 88 92 94 91 30 61 78 28 85 65 75 101 47 26 37 39 6 14 57 71 8 21 45 102 48 44 16 81 12 105 4 97 76 51 66 22 10 40 15 3 49 64 17 67 55 32 5 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.62 11 -0.14 13 0.17 14 0.39 16 0.72 17 0.14 18 0.37 19 0.36 2 -0.27 20 0.36 3 -0.65 34 0.4 4 -0.65 5 -0.62 6 -0.62 7 -0.85 8 -0.87 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 4 5 6 8 16 cation 6 5 6 11 13 14 16 rings 21 0 0 0 0 0 0 0 1 3