71414417 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 16 4 8 5 27 15 5 6 7 17 18 19 20 21 14 22 9 10 12 23 13 24 12 13 15 25 26 28 29 16 30 31 32 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 1 5 6 7 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 1.7226 2.7197 -4.5055 2.6534 2.483 4.0624 2.4256 0.3977 -0.24 -0.3163 -2.3058 -1.5917 -1.668 2.1428 -3.7154 -4.2643 3.2284 1.5029 4.2372 4.1962 4.8372 2.5107 0.2871 0.1636 -2.0683 -2.2081 2.6206 2.0048 2.038 -4.5894 -3.5104 -5.1155 0.0515 2.2411 -0.8344 -0.1612 0.9704 -0.1188 -1.5102 0.0358 1.218 -1.162 0.0045 1.2023 -1.1776 -1.7389 -0.0115 0.9909 0.8701 1.0004 0.8185 -0.9192 -0.2278 -2.3773 2.1667 -2.0866 2.1408 -2.1203 2.9097 -2.7595 -0.959 1.8945 1.2362 0.5425 -1.159 0.3307 -0.2829 -0.0952 0.9301 -0.6953 0.5521 -0.8225 -0.4462 -0.8551 -0.1354 -0.1027 -0.5116 1.8406 0.2213 1.2311 1.7295 1.4145 -1.2358 -1.4333 0.0714 -0.1013 -0.451 -1.1636 0.1667 -0.5432 1.0298 2.1843 2.5836 0.7098 1.984 1.7524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441B29100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113622304269606177 10980938 120 18409163316128221626 12251169 10 18343015592852625220 12616999 72 16443074880545028982 12670546 177 10735577065415458489 12932764 1 18335129886778636628 13221675 6 18410572881598239166 13296908 3 17385997322020062759 13533116 47 18114739340176547699 13581323 91 18411416189588850494 13675066 3 17822295656841567137 14144814 61 18412261722931761543 14178342 30 18043523030698500458 14289901 80 17603307050891740285 15375462 189 18261391109645007434 15775835 57 18411140229561183322 16945 1 18271512101103951030 18186145 218 18202002105762397941 20233049 118 15769779013980822954 20279233 1 12829496938783502996 20559304 39 18337666417534265178 20645477 70 17531516586592827251 21503847 285 18201446860890732488 22445834 79 18261104128372757418 2255824 54 18259989314098200836 22854114 111 18334853922392698544 23402539 116 17346595249213014949 23557571 272 16128664055031611025 23559900 14 17417259727437233975 31174 14 18409720764329159852 474 4 18116995700765712812 581208 293 17458343043812565698 7364860 26 18341892987686956110 81228 2 16412061063075773606 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.66 7.54 1.72 1.23 4.81 0.18 -0.36 0.16 -1.45 -0.87 -0.44 -0.39 -0.28 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 642.454 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 179.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 156 133 147 109 150 16 149 137 144 134 152 160 60 163 104 141 122 165 154 102 143 15 96 119 166 157 115 170 71 153 158 139 92 54 128 151 140 79 155 97 73 68 48 168 131 169 94 27 162 132 70 93 76 110 127 65 83 164 146 161 142 56 86 67 91 171 69 125 159 103 29 136 118 117 148 49 108 82 124 116 28 129 167 107 100 74 114 77 81 99 72 75 50 26 80 130 113 101 105 39 61 120 87 145 11 46 111 13 66 22 126 95 35 85 89 90 43 4 20 138 52 84 25 123 38 121 63 98 6 135 47 42 40 62 88 64 31 19 57 78 23 44 2 59 112 14 17 53 3 24 106 32 45 12 30 21 41 18 10 58 5 34 51 55 33 37 9 36 8 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.3 15 0.42 16 0.06 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 4 0.42 5 0.28 7 -0.29 8 0.08 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 6 8 9 10 11 12 13 rings 16 1 0 1 0 0 0 0 1 2