42626417 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 15 8 8 8 8 8 8 8 8 8 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 1 2 3 4 4 5 5 6 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 2 3 6 7 13 15 12 18 16 29 30 17 32 17 18 14 27 28 13 16 19 20 21 15 17 22 23 24 25 26 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 13 16 19 1 1 14 11 15 17 22 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 -0.0618 1.089 -1.4192 2.0562 4.8917 -0.2479 0.248 -2.2681 -3.1024 1.2205 -3.7942 2.5357 1.4413 -3.1257 -1.8217 3.7883 -2.8524 1.4227 2.8017 0.5501 1.7801 -3.8008 -1.9638 -1.0267 3.6887 4.0243 -4.6935 -4.0041 5.6745 0.3938 1.1022 -2.0763 2.3888 1.2996 1.5274 -1.2288 -0.6841 3.1688 3.2874 -0.7989 -2.3967 -2.9598 -0.5707 -0.5645 0.3604 -0.0477 0.6378 0.214 -1.2225 -2.4104 -1.2931 -0.2186 0.8955 0.6419 1.2344 -0.0917 0.6889 0.9742 -0.9734 0.1949 -0.1597 3.8703 -2.8189 -1.5442 -0.1369 0.1982 -0.2985 0.8889 0.1522 1.2691 -1.2997 -1.7317 -0.3483 -0.4014 1.5296 -0.2826 -0.8031 0.3392 0.7376 0.0979 -0.5804 0.6701 -1.0594 -1.0644 -1.6964 -0.1804 1.6456 0.9268 1.0794 -0.6535 1.2675 2.1689 0.3929 1.5103 1.6408 -2.34 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A6D7100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.0219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18340763853437676456 11321824 6 18127114295843343367 12553582 1 18410007732579351331 12596599 1 17987255467402243855 14081887 123 18199170820466011368 14251751 93 18126849288146129766 14787075 74 18339359794622595896 15375462 189 18409452491912715979 19433438 48 18273215321961924827 20291156 8 18411139138544551067 20645477 70 17972307689012251743 21061003 4 18410289254858724525 2255824 54 18119821449922634133 23388829 49 18408888421184099668 23402539 116 18411416216007585022 23598291 2 18199764694400416589 34934 24 18337108952085314801 474229 33 18409167710650061170 81228 2 18119524328237879809 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 316.48 6.49 3.51 1.17 2.15 1.35 -0.06 -3.55 0.81 -0.08 -0.16 -0.72 0.17 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 597.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 33 95 109 57 94 35 61 65 32 29 62 72 83 51 80 40 98 117 74 10 105 67 18 88 110 44 42 2 20 15 38 3 21 25 47 78 93 77 120 24 118 108 113 34 100 8 76 23 70 79 28 106 64 89 82 36 119 43 17 37 26 116 96 49 55 30 99 9 60 84 69 56 103 31 53 104 46 45 27 86 19 101 87 107 111 114 11 71 90 91 7 54 73 75 16 85 12 39 115 41 58 102 50 22 13 48 68 66 5 52 81 14 4 112 92 6 59 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.51 10 -0.57 11 -0.99 12 0.28 13 0.28 14 0.33 15 0.28 16 0.28 17 0.66 18 0.66 2 -0.55 27 0.36 28 0.36 29 0.4 3 -0.55 30 0.5 31 0.06 32 0.5 4 -0.43 5 -0.68 6 -0.77 7 -0.7 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 cation 1 11 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 17 anion 18 2 2 0 0 0 0 0 1 1