15051751 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 8 8 8 8 8 8 8 8 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 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 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 23 24 24 25 25 26 28 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 41 10 15 15 49 21 27 19 22 29 27 28 29 13 14 19 16 20 27 30 56 29 31 57 14 15 42 16 43 17 44 45 18 21 46 20 22 23 24 47 48 25 50 51 52 26 53 26 54 28 55 32 33 34 35 36 58 37 59 39 60 40 61 38 62 38 63 64 41 65 41 66 67 1 1 1 1 1 1 2 1 1 2 2 2 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 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 13 9 14 15 42 3 1 14 9 13 16 43 3 1 15 1 2 13 17 3 1 17 15 18 21 46 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 1.376 0.4426 2.0695 -2.7755 -1.489 2.941 -0.8738 -3.4219 -0.6659 1.0098 4.2739 -3.3629 -0.9437 -0.8343 0.1766 0.38 -0.1944 -0.2207 -1.5707 0.3945 0.7919 -0.8637 -0.9102 0.3505 -0.8943 -0.2882 3.1006 -0.3249 -2.8442 5.5618 -4.6755 6.6226 5.7389 -5.0052 -5.6081 7.8936 7.0099 8.0872 -6.3006 -6.9035 -7.2498 -1.9167 -1.7242 0.1059 1.0951 -1.1877 0.8205 0.4958 0.3755 0.1736 -1.3164 -1.1169 0.8249 -1.3997 0.1697 4.205 -2.7228 6.4828 4.9554 -4.2737 -5.4151 8.7325 7.1623 9.0768 -6.5704 -7.6437 -8.2585 -2.2262 -1.8608 0.3513 -5.1717 1.7643 2.1149 0.9224 0.4911 -4.2459 -2.3714 0.7712 2.5565 -2.8503 -3.782 -1.8586 -3.6764 -0.4053 -0.2807 -5.1027 -1.2786 0.6295 0.7962 -5.9744 -1.1808 0.8848 -0.1011 1.1778 -0.0057 1.5089 1.3392 2.6997 0.7815 2.4433 3.8351 1.7026 1.3421 3.0039 2.4532 3.9769 1.8445 2.9818 -2.5293 -4.1246 -3.823 -4.47 -0.1812 0.5789 1.6475 -2.7777 -5.8277 -5.7293 -7.0227 -1.9475 1.728 -0.8157 -0.0363 3.3194 -0.0839 2.924 4.6164 0.796 0.9134 3.8693 2.8897 4.8622 1.0703 3.0922 0.3431 2.4692 0.6728 1.3622 -0.7757 1.839 -5.7232 -0.8384 0.9867 -1.0115 0.4611 0.263 0.7957 -0.3605 1.063 -1.2391 0.6367 -0.8801 1.5924 -1.6645 1.2042 -1.5042 2.6256 -3.0612 -2.8953 -3.672 1.0663 -5.1229 -0.4741 0.5897 0.7671 -0.1062 1.4087 1.4905 0.528 0.0202 1.535 0.8407 1.9878 1.0252 1.755 1.1423 -0.8686 -2.29 -0.9903 1.0455 2.2987 0.9258 2.7854 2.6459 3.6106 2.3936 -3.6701 -3.3605 -5.6855 -0.1536 0.4698 -0.7481 1.9761 1.6774 -0.0268 -0.5203 2.1735 0.9391 2.5561 0.8448 2.1421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABE700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.0071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18342175544479402493 10985338 8 16914528836443327929 11331351 85 17685776122149337162 11445158 3 17753591465730994594 11763715 3 17107934430401210042 1200032 147 17202771393359564009 12156800 1 18046653323043782094 15064986 266 18270399525172552128 15347590 135 18200611250135793769 15406563 42 18410580552926860281 16090146 7 18042111210597869735 16114785 44 17630027502502105634 17980427 26 18196357126976243815 19319366 153 18269827614888736329 21756936 100 18271514390622583360 21772528 278 18410288129667548252 21927370 108 16662042750371684786 255183 313 17749103404983544500 3411729 13 17916871184291716397 3552219 110 17390789230270487580 4408954 64 17465395509115183235 469060 322 16589404566664365798 508180 173 16917058988850243376 5223283 242 9943221776507831513 59755656 520 18410284822610971112 6698420 124 18412827967531807800 6703917 75 18410302427439395896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 776.88 15.92 7.02 4.04 16.35 10.6 8.23 -31.27 -12.41 -7.16 -7.36 -1.71 1.32 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1711.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 412 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 165 251 255 116 277 8 218 125 26 260 69 232 31 303 301 278 64 212 259 78 206 224 127 157 271 172 254 231 281 114 58 243 56 297 57 183 146 111 248 241 219 230 257 247 102 133 11 174 77 272 72 34 220 38 141 132 216 51 209 276 155 142 300 92 128 262 24 266 192 113 123 245 79 119 226 284 179 84 99 240 148 203 178 120 194 289 17 139 208 70 62 121 294 160 71 14 60 292 22 229 101 54 207 49 104 167 223 217 210 95 131 13 202 93 198 103 170 296 89 283 309 256 195 196 149 30 295 152 267 52 27 135 48 87 249 2 94 130 180 150 88 279 154 268 164 193 187 237 222 291 299 151 28 3 91 6 110 134 190 293 235 147 273 233 23 311 234 239 213 43 228 246 302 253 176 5 298 312 290 215 98 53 55 136 265 181 287 83 47 126 32 264 29 108 42 204 242 37 74 80 238 269 15 156 109 199 159 304 12 137 261 82 280 138 185 214 81 263 67 46 189 19 117 153 166 274 186 161 197 285 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11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 15 17 18 20 rings 6 18 20 22 24 25 26 rings 6 30 32 33 36 37 38 rings 6 31 34 35 39 40 41 rings 7 1 9 10 13 14 15 16 rings 41 4 0 4 0 0 0 0 1 4