24524882 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 46 47 48 49 50 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 2 2 3 3 4 5 5 6 6 6 7 8 8 8 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 23 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 9 11 19 20 21 29 22 9 12 10 22 36 31 9 13 14 15 16 12 17 18 15 32 16 33 34 35 23 37 24 38 21 25 22 39 40 26 24 41 42 28 43 27 44 28 31 45 30 46 47 48 49 50 1 1 1 1 1 1 2 2 1 1 1 1 3 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 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 46 47 48 49 50 6.1051 -3.8073 -4.9501 -1.3424 5.5973 -0.4872 -10.0797 3.625 5.0436 0.8838 7.4452 6.9746 3.1025 2.7769 1.732 1.4063 8.8143 7.9094 -5.0834 -2.8602 -5.6513 -1.4863 9.7182 9.2738 -5.8111 -6.9468 -7.6745 -7.1067 -4.7079 -3.4113 -9.0017 3.7023 3.162 1.3368 0.8139 -0.7903 9.1684 7.5733 -3.0699 -2.8627 10.7823 9.9916 -5.3841 -7.3925 -7.662 -5.5367 -4.6337 -3.458 -2.5765 -3.1999 -1.5546 -0.4154 2.0039 0.4112 0.8765 -1.3174 -0.2526 -0.5476 -0.2822 -1.0611 -0.486 0.7756 -1.644 0.2917 -1.9007 0.0351 -0.7453 1.8124 -0.3714 -1.1937 0.8422 -0.5937 0.2983 1.5613 -1.5544 0.8729 -0.3101 -1.5238 2.7419 3.5092 -0.2783 -2.32 1.1502 -2.7551 0.729 -2.1342 -1.7289 2.803 -1.2092 -2.2166 0.1188 2.3608 -2.506 1.8207 -2.4542 3.4395 2.0727 4.1834 2.8231 4.0971 -0.5375 1.1906 0.4148 1.384 0.1583 0.0298 -1.3081 -0.0774 -0.1133 -0.0053 -0.3496 0.0271 -0.7636 0.6449 -0.7274 0.6809 -0.5233 0.2369 0.6816 0.4886 0.2943 0.6943 -0.3094 0.0658 0.5527 -0.222 -0.3507 0.0368 -0.7815 -0.6335 -0.8789 -1.3654 1.1901 -1.2714 1.2607 -0.4967 -0.8161 0.5303 -0.5884 0.8805 -0.4383 0.2279 0.8573 -0.5161 -0.0558 -0.9433 -1.6479 0.228 -0.4554 -1.531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0176385200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122909729172074058 10076449 9 17489870444944148105 100830 39 18408605850958924073 10299344 5 11312057647255670618 10674148 151 11167938052675102086 11315181 36 18272937124968356003 11409948 35 17096076989041350882 11477941 20 18409158919026437589 12082328 90 17274827909070277281 12089408 11 16773805783610017410 12664476 115 18342735217393343513 12758862 11 18411138082035240779 13811026 1 18410577279913671604 14118638 360 18114460059310660779 14251764 46 18409730672945253755 14344974 52 18260828242013636055 150020 25 18413386527453547921 15183329 4 18334013861049178019 15247644 1 13973969805023189348 15289351 153 18334852776296041298 15328684 2 17386552575651410800 15352257 5 10447928360858460404 15399244 5 18342165640658858424 15419008 47 18273208694875458273 15461852 350 18060700619450155479 15840311 113 18334580179370217868 16120349 18 18272651273340641232 16758388 162 18410002227449318506 1754911 235 18272931635192945479 17686467 74 18334858359558080729 1818759 1 12967130522988110029 18608769 82 18412824694222992685 20105231 36 12319736973148121469 21057603 95 18334865988302317733 21150785 3 17275386503641958711 21267235 1 10737279157129400466 21792961 116 18131637759921480042 232437 2 8718827587482679961 246663 6 12103848964129238578 335352 9 17846501456935183170 395649 100 18338515343960096631 4073 2 18188497981798119754 4325135 7 18201719557397206807 437795 83 18130790001717503009 44280117 145 18202001071477191567 44389302 135 14418119748600912424 45377200 153 14333119819406178423 4874694 18 18187364341532171099 54039377 194 14836402549864375553 5937810 71 18201162040757445561 636775 8 15985100856501024783 6691757 9 16443074906504445593 67123 10 18342739632503490614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.26 35.54 2.33 0.95 9.65 1.88 0.01 5.52 -7.52 -1.65 -0.48 -0.9 -0.03 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1317.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 60 4 9 32 79 28 7 11 42 19 23 5 8 22 35 33 80 77 38 52 14 50 15 69 40 12 6 72 44 31 68 62 78 54 45 67 66 34 55 1 51 37 48 61 39 17 73 36 43 3 18 49 47 74 71 41 65 53 76 21 13 10 70 57 46 64 59 75 29 58 26 30 16 25 56 24 20 27 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.12 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.34 21 0.08 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.07 28 -0.15 29 0.28 3 -0.36 31 0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.56 8 0.05 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 9 11 12 rings 6 11 12 17 18 23 24 rings 6 19 21 25 26 27 28 rings 6 8 10 13 14 15 16 rings 31 0 0 0 0 0 0 0 1 4