44528711 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 65 66 67 68 69 17 17 8 8 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 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 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 30 32 33 33 34 34 35 35 36 36 37 26 31 8 20 23 11 12 13 16 18 23 38 9 16 17 11 39 40 14 15 19 41 42 43 14 44 45 15 46 47 48 49 50 51 52 53 21 22 20 54 55 24 25 56 57 26 58 27 59 28 29 60 30 61 31 31 62 33 34 32 63 32 64 65 35 66 36 67 37 38 37 68 69 1 1 1 1 2 1 1 1 1 1 1 3 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 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 8 3 9 16 17 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -2.0798 -1.6386 -2.0686 -3.1248 1.9293 -3.246 -0.9175 -1.8405 -0.4803 4.6345 0.6485 3.0315 2.1263 4.3746 3.4357 -3.0041 -1.7917 -3.4639 5.9422 -2.2844 -1.9368 -1.6021 -3.3093 6.6984 6.3889 -1.8926 -1.5583 -3.6055 7.9013 7.5918 -1.7034 8.3478 -2.5655 -4.9278 -2.8474 -5.2097 -4.1697 -1.7825 -0.5108 -0.275 4.7131 0.684 0.4803 3.0723 2.8776 1.3161 2.1321 5.1796 4.3339 3.3735 3.569 -3.939 -2.8225 -4.3826 -3.6091 -1.3722 -2.4901 -2.084 -1.4899 6.3604 5.825 -1.4105 8.4897 7.9369 9.2834 -1.5356 -5.7458 -6.2392 -4.4056 -6.3741 -7.4751 -1.3187 1.3917 -0.9332 0.4923 6.5987 -1.5249 -0.9206 0.106 -1.5078 -1.848 0.3821 -1.2884 1.0244 -0.8844 -3.0391 0.6331 0.7015 0.0344 -3.9376 -3.5142 1.5176 1.5087 0.4419 -5.3109 -4.8874 2.8748 2.0566 0.9897 -5.7858 1.7973 3.7267 3.3123 5.0161 4.6015 5.4535 5.8894 0.1667 -1.086 -0.0227 -2.5896 -1.3703 -2.0395 -2.8143 1.0692 0.2989 -1.9789 -1.2696 1.2451 1.9871 -1.4285 -0.9233 0.0828 1.6723 0.6213 0.0286 -3.5935 -2.8358 1.7204 -0.1536 -5.2402 2.686 0.7938 2.2254 3.3803 2.6564 4.9418 6.4556 -2.0446 0.9662 -1.5528 2.3811 -0.1687 0.2281 -0.8159 -0.1419 0.2586 -0.6113 -0.5799 -0.4965 -0.7932 -0.0201 -0.3274 0.655 0.1226 -1.2108 -0.1264 -1.9544 -0.9347 1.4205 1.1716 -0.9764 1.1692 -0.6939 1.6612 0.6964 -0.5305 1.6151 0.6039 0.7653 0.3246 0.6163 -0.1269 0.1645 -0.2069 -0.5071 0.1365 1.3244 -1.7008 -0.4097 -1.6552 -1.5769 0 -0.5276 -1.8883 -0.3007 1.0746 0.7468 -0.8362 0.4655 1.7343 -1.4456 -1.5109 -1.8073 -3.0296 -1.9546 2.2612 -1.9872 1.8777 2.6788 -1.1918 2.6262 1.1131 0.3877 0.9029 0.1019 -0.557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A7744700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.7987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18268723713740735715 10675989 125 17838625452870569288 10816530 145 18114457967646146796 12788726 201 18338221786934635027 12988421 55 18189043210030188453 14068700 675 17977377566760876958 14856354 85 18339927125363414924 15131766 46 17770225960295517873 15400415 2 18194124019246027708 15664458 70 17691970363054234370 16114785 44 18341619213534301435 16990350 14 17905891371003596080 18393751 57 18264213521797839249 18470217 77 18053645139339253026 19246450 95 17903902372086428898 21033648 29 18336838472193421704 21133410 221 17773007943514335440 23522609 53 17677629695583021964 3418910 222 17833837449669134288 376196 1 18057607551243836318 4144715 1 18410299146944308802 44249763 50 17845919793809818288 4616759 239 18270386309341359728 5219985 13 18267587909644609005 550186 72 18051132789877487926 6086070 43 16241805657093426781 6376802 90 18413116056858497598 6695519 79 18053415148536479163 6700243 42 17695107587613855900 9555976 147 18262779870889809082 9831232 110 9115703456866029132 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 759.08 15.94 12.39 1.54 51.65 5.52 -0.07 -16.32 -2.97 -24.89 0.39 -0.54 1.16 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1618.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 420.3 Conformer RMSD 7 2009.12.17 1.4 Diverse Conformer ID List 6 2012.02.08 2 119 248 271 131 8 227 164 266 59 274 123 189 9 270 225 67 139 264 237 277 151 48 107 245 108 85 184 99 231 5 35 148 276 93 239 142 64 77 10 140 278 27 223 52 71 254 113 182 24 232 203 217 127 79 230 98 249 261 110 161 172 111 47 207 247 253 165 134 130 66 33 114 28 255 251 187 106 206 83 95 272 16 46 183 115 65 3 129 152 267 242 94 236 166 211 178 193 256 122 250 240 201 209 159 273 200 185 53 13 137 84 91 168 149 124 26 156 186 246 163 153 50 198 199 29 42 37 155 197 25 235 100 69 275 17 125 243 41 238 118 208 150 12 210 194 191 133 63 257 40 181 169 233 101 21 204 44 38 136 241 15 221 4 259 92 265 228 177 20 262 202 49 162 215 70 34 43 22 30 174 88 11 120 244 145 252 224 260 188 180 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25 29 30 32 rings 6 28 33 34 35 36 37 rings 6 3 6 8 16 18 20 rings 6 5 10 12 13 14 15 rings 38 1 0 1 0 0 0 0 1 1