71536950 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 4 11 15 20 20 5 6 21 7 22 23 8 24 25 9 26 27 10 28 29 12 30 31 32 33 34 13 14 35 36 37 15 38 17 39 16 17 18 40 19 41 20 42 1 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 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 4 1 5 6 21 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 40 41 42 -1.4593 2.6813 4.6699 -2.2153 -3.4631 -2.5459 -3.1118 -3.2902 -4.3697 -3.518 -0.1024 -4.0296 0.6079 0.5707 1.9904 2.678 1.9582 4.1203 4.7673 4.0615 -1.6435 -4.0965 -4.0506 -3.1236 -1.6122 -2.4553 -2.5603 -2.7246 -4.2652 -5.0377 -4.9162 -2.5659 -4.0546 -4.1114 -3.3859 -3.5122 -4.9429 0.1051 0.018 2.4628 4.6594 5.8437 -0.2745 1.1104 1.7609 -0.4951 0.3953 -1.9921 1.8785 -2.4502 2.7478 -3.9524 -0.4017 4.2166 0.4162 -1.3524 0.2685 -0.6734 -1.4895 -0.7734 0.0278 1.0328 -0.2202 0.0909 0.2667 -2.2785 -2.565 2.1958 2.0304 -2.1443 -1.9539 2.4235 2.6272 -4.4922 -4.2218 -4.2895 4.5813 4.3757 4.8197 1.1736 -1.9918 -2.2356 -1.5057 -0.0409 -1.0716 0.8961 1.828 0.1215 0.0767 0.2005 -0.093 1.4557 -0.1071 1.5126 -0.9659 -0.3036 -0.0897 -1.7367 0.0008 -0.7598 -1.6354 -0.6151 0.2348 1.0513 1.017 -0.7662 0.9924 -0.6886 0.1273 0.7262 -1.0283 2.3436 1.5109 -0.9135 0.8355 1.5044 2.4276 0.6568 0.5032 -1.255 -0.3086 0.5044 -2.4201 -2.2442 -1.2059 0.3483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443913600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.0357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18409442571192753954 11552529 35 18187081814419789035 11796584 16 18190471472084045862 12403259 118 18339630252850001704 12500047 106 18336271128556762159 12507560 40 18271807951483874686 12549972 3 18267602220528809203 12633257 1 17676481740021984260 12788726 201 17752233779471632139 12892183 10 18336821009167502730 12930653 34 18408320003537233867 13583140 156 18272371983785294594 13675066 3 18272654575621969582 14178342 30 18187088355765867479 14289901 80 18187937226081804002 15806764 133 17844833475967563612 15842332 3 17096674130152833207 16988056 13 11229115854650472059 17980427 26 17833254330305782725 18186145 218 16916795136335012542 20645477 56 18341901740783007837 20645477 70 17131556033522567630 21033648 29 17917416649364301768 21065198 57 18410293601397276462 21065199 12 18341051908193748650 212916 134 18116153273205999717 21304303 282 18116406217163324023 22182313 1 18059588991597876660 23557571 272 18411149025691155085 23559900 14 18264780874224530422 376196 1 17984132665817517621 495365 180 17488163916655718996 5104073 3 18413386545118454658 56616090 46 18265899046930955477 59124914 9 17620481212128079025 59755656 520 18189332377804671607 6049 1 18057632951854153735 84936 182 17545326272649727545 90127 26 18273495693495692916 9981440 41 18130209489779302059 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.98 10.3 3.97 1.49 3.83 0.41 0.05 4.89 3.38 -8.9 1.43 0.96 -0.63 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 809.254 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 144 15 22 68 187 200 103 197 106 95 26 171 13 87 31 248 21 19 227 132 194 201 61 241 135 51 251 120 238 137 153 66 36 69 189 159 243 185 122 58 146 67 191 40 100 177 158 141 131 92 223 195 89 226 210 233 60 232 163 237 151 168 81 2 225 109 188 71 108 179 32 99 41 10 105 180 117 220 27 55 193 7 123 110 90 70 244 143 208 206 62 205 23 152 213 202 73 16 161 74 5 235 198 181 167 224 165 30 219 236 85 113 18 127 116 217 59 65 93 128 186 6 166 63 242 86 209 240 178 121 17 126 43 44 124 12 133 96 46 119 98 75 229 54 183 4 216 215 228 246 49 102 56 182 8 80 162 79 221 3 118 11 107 84 33 142 149 9 164 218 14 39 211 52 57 130 76 50 78 148 42 77 38 35 239 97 249 196 234 136 101 172 83 45 34 20 138 160 230 156 147 214 222 48 173 29 140 24 125 250 150 25 176 145 91 114 139 104 129 155 192 199 231 207 169 174 157 47 111 37 28 115 72 88 53 212 64 82 252 170 190 112 203 134 175 184 204 154 94 247 245 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.36 11 0.08 13 -0.15 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.18 19 -0.14 2 -0.23 20 0.71 3 -0.57 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 42 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 10 hydrophobe 1 12 hydrophobe 1 3 acceptor 6 11 13 14 15 16 17 rings 6 2 15 16 18 19 20 rings 20 1 0 1 0 0 0 0 1 1