66422175 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 16 16 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 16 16 17 18 18 19 19 20 20 21 10 12 13 16 15 37 15 7 8 9 13 17 10 11 22 13 14 23 12 24 25 26 27 15 28 29 30 31 32 33 34 17 18 19 20 35 21 36 21 38 39 1 1 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 7 5 10 11 22 3 1 8 5 13 14 23 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 28 29 30 31 32 33 34 35 36 37 38 39 4.0477 -1.3496 2.36 0.9916 1.7223 -1.3242 1.7119 0.742 3.0551 2.3353 2.3268 3.7875 -0.6298 0.712 1.7987 -2.7268 -2.5297 -3.8973 -3.5414 -4.8828 -4.7092 0.6789 1.0483 3.0452 3.6761 2.3342 1.7512 2.0367 3.4197 4.7722 3.2562 0.6403 1.5788 -0.1679 -4.0397 -3.4161 2.0395 -5.7965 -5.4866 0.4115 1.2284 -3.8177 -3.0038 0.9018 0.7222 -0.3325 1.879 1.4978 -0.193 -1.499 1.8621 1.256 3.0742 -2.8185 0.4312 0.2446 0.0022 -0.3946 -0.6275 -0.8243 -0.6481 2.2759 2.3617 0.7809 -1.1531 0.4946 -1.4182 -1.5096 2.2729 2.6323 2.7597 3.7323 3.6984 0.1525 -0.5536 -4.7006 -0.9674 -1.316 1.466 1.475 -0.9475 0.6789 -0.7157 -1.0538 0.0918 -0.2425 -0.8795 1.4907 -0.6981 0.4107 -0.0763 -1.1977 -0.2194 0.8109 -0.5606 1.457 -1.3097 0.6926 -0.6729 0.2563 0.7343 -1.5511 -1.4351 2.0161 2.1107 -1.7541 -0.6421 0.1643 0.9779 -2.2458 -1.0811 -0.9974 2.5228 -2.377 -0.6648 1.1732 -1.2513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F5859F00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.3382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11118852 30 18342733056998263734 11578080 2 17986934281216456929 11595378 159 17275390889278328673 12363563 72 17749106643172764080 12553582 1 18335990821790095973 12596602 18 17346600828681552531 13083527 12 18116975729378257106 13140716 1 18124030397444740345 13533116 47 18272934908643879211 13583140 156 17703211954510095745 13836976 161 18116716403120688981 14178342 30 18342458187733722675 14252887 29 18408325475319826464 14341114 328 17346309457725652288 14787075 74 17559388261200224696 14844126 61 16603495529613543626 14848160 33 18113331999114473931 14863182 85 18409453596162721654 15375462 189 17989207053518153273 15422964 175 18335983056299184301 15635459 17 18113341903303803203 17138139 8 17411032334586803423 17349148 13 18408320012163617736 18981168 100 10158538042630239460 200 152 18187920724854661961 20233049 118 11023834976533685864 20291156 8 18197785401360621535 20645477 70 18187361069230366357 21285901 2 17822558452915805149 21315764 371 17774151456654043035 21731516 1 18050296868455217854 22224240 67 18129088078181764824 2255824 54 18192157203080465821 23557571 272 17241035518591466445 23559900 14 18195241122636874045 25222932 49 17386851792963519227 3060560 45 18336552728208934964 427121 178 17845930831643056618 6287921 2 17988361447172010198 7097593 13 17699018283648064867 7288768 16 16481299557013917568 81228 2 17753889411432843260 8272917 22 18408611374635078525 9709674 26 18119232970419906989 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 418.17 8.47 3.15 1.51 6.99 2.68 0.31 0.85 1.45 -3.54 -1.1 0.13 -0.24 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 860.477 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 242.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 118 92 80 158 78 79 116 66 34 58 44 119 110 131 126 27 45 132 29 136 128 115 154 63 93 104 81 121 139 125 15 30 42 84 5 142 105 21 148 54 48 88 134 62 59 41 129 49 117 32 13 103 98 144 53 106 72 51 38 146 60 150 100 102 107 95 77 28 97 64 143 12 47 6 7 145 96 4 138 24 149 57 76 71 56 39 109 137 99 90 127 52 61 91 89 159 55 9 70 36 40 147 65 37 10 2 135 122 83 20 157 123 33 130 19 156 155 86 16 152 68 124 73 101 153 23 35 120 75 8 114 111 1 85 113 141 18 69 11 108 46 22 67 31 140 26 17 112 151 87 50 82 25 94 133 74 14 43 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.46 10 0.23 11 0.06 12 0.23 13 0.2 15 0.66 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 3 -0.65 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.57 5 -0.81 6 -0.57 7 0.27 8 0.45 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 15 anion 5 2 6 13 16 17 rings 6 1 5 7 9 10 12 rings 6 16 17 18 19 20 21 rings 21 2 0 2 0 0 0 0 1 1