46948375 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 7 7 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 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 23 24 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 12 27 32 8 9 12 10 11 13 17 21 23 21 22 24 25 10 38 39 11 40 41 42 43 44 45 14 46 47 48 15 18 16 49 17 19 22 20 50 20 51 52 25 53 24 54 26 55 27 28 29 30 56 31 57 31 58 59 33 34 35 60 36 61 37 62 37 63 64 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 3.8926 -1.8533 2.6318 0.4303 0.8059 1.2001 -1.8717 2.1116 2.3578 0.6382 0.8781 3.4008 -0.976 3.6634 2.7862 3.0361 2.13 4.7906 4.1633 5.0404 0.2998 2.349 -0.0192 -1.3197 -1.0869 -2.2298 -2.4594 -2.8629 -3.322 -3.7253 -3.955 -2.6666 -3.7541 -2.4 -4.5751 -3.2209 -4.3083 2.7192 2.2246 2.6636 2.9758 0.3247 0.0323 0.2881 0.742 -1.6352 -1.1237 -1.2967 1.9134 5.4801 4.3731 5.9176 3.2759 0.4129 -1.4979 -2.6938 -3.5028 -4.2171 -4.6241 -3.9751 -1.5543 -5.4195 -3.0129 -4.9468 -2.3142 -0.383 -2.8167 -4.2627 2.825 4.6849 3.488 -2.4575 -4.1922 -2.8467 -4.5359 -1.9908 -4.6283 -0.6165 0.4108 1.7155 2.7784 -0.3389 1.9931 0.9658 3.9839 3.9355 1.9716 2.3171 4.2872 1.4184 0.1109 1.8982 -0.717 1.0702 -0.2374 -0.8158 -0.0407 -2.0279 -0.4776 -2.465 -1.6896 -2.996 -1.3905 -4.3537 -4.8458 -2.6555 -2.2052 -3.96 -5.5984 -4.0514 -5.6932 -4.4662 0.1848 -1.1319 3.0035 1.1816 4.2711 1.0676 5.2163 2.9135 -1.7425 1.4429 -0.8829 0.9155 -2.6339 0.1277 -3.4085 -2.0293 -1.7821 -0.1352 0.1212 1.2469 -0.204 -1.3744 0.1357 1.4451 -0.2889 1.5828 -0.1265 -0.7019 1.4108 -0.2544 -0.6024 -0.177 -0.5374 0.5191 0.5965 0.9447 -0.7303 -1.2572 0.5066 0.6654 -0.5334 1.4103 0.9821 2.5571 1.7007 3.2757 2.8475 -1.1675 -1.5703 -1.8042 -2.6101 -2.844 -3.247 2.1829 1.6491 -1.3278 0.339 2.6161 0.9304 -0.8498 -0.361 0.7526 1.1996 2.4459 -1.2122 0.7965 0.9394 1.5477 -1.701 0.9191 -0.9588 2.9078 1.3892 4.1694 3.4088 -1.1043 -1.4957 -2.9267 -3.34 -4.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC601700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.2131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11445158 3 17461748343214808741 11582403 64 15813679975432190287 12106331 60 17970348114790084778 12156800 1 15006347267035694418 12422481 6 17979671998747107289 12539773 59 17916604032998699075 12553582 1 18336280019345208932 12741549 16 13419102113070538263 13636023 20 17837444770639997215 15328829 1 17989210361286439131 17921350 177 17405712476203249022 20764821 26 18048621475049291122 238918 7 14448783567555240163 3380486 77 17973125639320827736 354706 35 17758661626809531653 463206 1 18196078057196841645 50150288 127 16761745450970477875 66674814 147 18194382601740082164 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 724.8 8.91 7.12 2.91 1.89 1.46 -0.14 0.96 1.64 3.41 0.52 -5.61 0.64 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1610.535 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.2 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 91 145 173 177 103 26 167 27 161 158 144 179 52 199 197 165 55 141 76 87 196 150 170 74 24 202 185 119 8 155 198 88 48 111 118 168 109 69 71 44 120 39 159 42 203 157 112 130 105 162 201 160 75 195 92 99 28 115 70 110 33 47 54 188 60 124 151 186 164 38 194 156 169 178 96 147 132 36 73 62 136 108 122 172 192 51 32 183 98 148 126 23 20 140 128 34 67 137 83 134 129 191 190 153 79 166 101 58 133 146 90 85 138 94 57 142 41 80 106 107 89 104 49 10 56 81 117 116 200 97 176 78 6 77 163 93 65 154 40 12 50 102 4 127 184 181 84 113 187 149 63 16 18 95 37 171 152 135 175 22 53 9 174 114 143 193 43 86 45 125 46 14 11 139 131 21 3 2 189 35 25 182 100 19 29 30 72 66 64 59 31 61 13 7 68 123 180 82 15 121 17 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.57 10 0.27 11 0.27 12 0.54 13 0.27 14 0.09 15 -0.15 16 0.05 17 -0.2 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 0.1 22 0.08 23 -0.18 24 0.14 25 0.47 26 0.03 27 0.08 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.81 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.06 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 4 cation 1 7 acceptor 3 5 6 21 cation 5 5 6 17 21 22 rings 6 14 15 16 18 19 20 rings 6 26 27 28 29 30 31 rings 6 3 4 8 9 10 11 rings 6 32 33 34 35 36 37 rings 6 5 7 21 23 24 25 rings 37 0 0 0 0 0 0 0 1 1