15437 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 3 10 7 20 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 25 26 27 3.0175 4.302 -1.5891 -2.6911 -0.4635 -3.8129 1.975 2.5285 1.9969 0.5795 2.003 -2.6962 -5.1497 2.5569 3.548 1.9034 3.0141 1.5289 1.4305 0.4903 0.9685 2.422 2.0635 -3.689 -5.5421 -5.1548 -5.7686 -0.7655 -0.6983 0.1367 0.0195 0.2992 -0.1612 0.6161 1.9511 0.5716 0.4282 -2.0659 -0.0002 -0.3312 1.9868 2.126 2.7873 0.537 1.4779 -0.2591 0.4141 -2.0327 -3.0188 -2.067 -0.1588 -1.2811 -0.3287 0.4871 0.6675 -0.0836 0.6631 -1.3561 -0.1555 0.6648 0.0274 0.5302 -1.5021 0.5976 -0.0682 -0.129 0.1437 1.6259 0.168 0.1962 -1.907 -1.9081 -1.9318 1.7007 0.274 0.2713 -1.1567 1.6726 0.5147 -0.9487 0.5197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C4D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.08 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18272649065010260213 14251717 144 18410856538307839234 14252887 29 17346607348072616486 14344429 50 18342178877832044188 14350558 41 18335424543115622850 15477762 27 18260831471211773250 17834074 16 18260272958086520427 18186145 218 18341890822485420613 20201158 50 18261114041236541002 20645477 70 18412825789471386215 20671657 53 18336549305183049768 20871998 22 18057328288744494678 21730867 7 18334855052037740664 22485316 2 18412260679634490731 2255824 54 18271247226402887288 23402655 69 10881397638674883315 23557571 272 17167858639196752071 23598291 2 17989198295800502533 42 15 18412265017219078987 522135 26 18410294713851698553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.81 8.56 1.45 1.05 10.28 0.18 -0.34 1.52 0.52 -1.86 0.13 -0.12 -0.14 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 99 50 62 9 96 47 91 89 30 31 100 8 97 26 88 25 11 69 94 90 17 29 86 76 81 60 14 80 39 74 16 41 93 87 58 95 10 101 70 66 71 43 78 23 4 42 92 20 72 28 27 61 77 12 5 52 53 36 48 75 83 55 51 18 79 15 21 85 65 33 84 49 68 38 54 34 32 82 37 73 56 35 2 6 44 98 57 63 45 46 22 59 7 64 19 67 1 40 13 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.11 10 0.33 11 0.19 12 0.78 13 0.3 2 -0.5 20 0.06 24 0.37 3 -0.09 4 -0.57 5 -0.51 6 -0.73 7 0.25 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 8 9 hydrophobe 13 0 0 0 1 0 1 0 1 2