1208619 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 16 8 8 8 8 7 7 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 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 2 3 6 11 15 24 28 8 9 15 21 39 10 13 15 29 30 12 31 17 18 14 19 16 32 16 20 33 22 34 23 35 36 37 38 40 41 42 24 43 44 25 45 25 46 26 47 27 48 28 49 50 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 -2.6971 -3.1371 -3.0311 1.4486 4.7222 -0.9857 1.6247 -0.3016 -0.4989 -0.2897 -3.3848 0.3661 0.3148 0.9963 0.9496 0.9707 -3.5773 -3.7126 0.38 1.7049 3.0266 -4.1179 -4.2533 3.8453 -4.4559 3.879 4.8656 5.3485 -1.0436 -0.6358 -0.7618 0.2966 1.4564 -3.3242 -3.5584 -0.0959 1.4065 -0.1682 1.1246 2.5191 1.0088 2.1494 3.1738 3.3066 -4.2758 -4.5152 -4.8764 3.2797 5.1842 6.0972 -0.1788 -1.2563 1.1912 -1.3902 -1.1346 -0.3373 -2.4856 0.8917 -1.5827 1.2668 -0.4924 2.443 1.6436 3.2194 -1.791 2.8197 0.5669 -1.789 2.8514 4.4825 -2.8268 0.32 -2.0357 -1.7426 -0.9811 -1.2424 -0.2281 -0.2016 -2.4419 -1.569 0.6556 1.3368 3.4126 1.5869 -2.6239 3.8289 2.8929 2.1415 -2.7709 4.2784 5.1998 4.9663 -3.7695 -2.9729 1.141 -3.049 -1.1733 -1.5529 0.4051 0.3906 -1.5522 -2.42 -1.8965 -2.0789 -0.3097 -1.28 -0.0371 -0.8999 -0.6688 0.4287 0.0512 0.7922 -1.88 -0.1803 -1.0307 -1.5163 0.9175 0.3987 2.2288 0.1848 -0.1207 2.1794 1.6606 0.511 2.5509 1.7707 1.742 0.4544 -1.0753 0.4169 1.191 -2.9215 -2.2868 0.6469 -0.2775 2.357 2.6074 2.8581 0.7999 0.8878 0.6314 -0.6919 0.4154 -1.1691 2.8726 1.9508 3.5336 2.6144 2.5574 -0.0512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012712B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.8895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 12031780370838275906 10675989 125 16819367088285254877 10764073 3 15768671745605394616 11578080 2 12678637415613996759 11763715 3 15766365210549102943 12147406 95 13917423240429462241 12422481 6 18059583421078125472 12633257 1 18338536221647949107 133893 2 18267009742901418935 14020679 6 18188204274606499433 14068700 675 16699449153744948351 14251757 17 12252488659843915392 14787075 74 17895203233233895426 14840074 17 18202846543508723480 14955137 171 18200328691888014726 15163728 17 13470696957284400203 17980427 23 17846222108067400385 1813 80 18336271171358637920 18785283 64 18118693342170375744 19315092 285 18126570252821892379 20600515 1 18115594716444713245 20642791 268 18201456769659995539 21304303 282 16593901324171795268 21421861 104 18196120856641236353 23559900 14 17241036717404202503 3380486 145 18269824346481420935 35225 105 17188120203086735131 392239 28 18408601440333934410 394222 165 17841747232632926497 44802255 64 11599422764192174418 469060 322 18198035068025621346 6669772 16 11459292240266989606 81228 2 17691979158867713829 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.64 9.38 4.14 2.46 2.35 3.85 0.18 -6.76 5.63 3.16 0.23 -1.84 0.12 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.319 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 119 131 269 194 8 91 266 54 249 167 111 13 183 52 47 265 224 57 56 251 113 164 279 271 127 51 178 237 130 220 143 105 259 125 168 128 36 253 185 212 134 267 268 126 182 217 170 114 44 223 231 226 48 163 55 104 80 50 142 216 256 155 149 35 74 244 72 154 277 61 222 123 66 65 28 201 221 218 195 258 239 162 219 189 152 187 133 146 43 166 252 255 95 2 261 10 121 214 129 181 165 34 245 106 20 235 208 171 204 60 67 243 276 174 11 207 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OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 5 24 26 27 28 rings 6 11 17 18 22 23 25 rings 6 8 10 12 13 14 16 rings 28 0 0 0 0 0 0 0 1 2