2607070 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 22 22 22 24 24 24 20 23 11 24 21 23 7 21 33 8 13 14 10 11 19 25 26 10 17 22 27 18 15 16 23 15 28 16 29 30 31 18 32 34 35 36 37 21 38 39 40 41 42 43 44 45 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1.2128 -4.8871 -0.7993 2.1977 -2.4174 5.9528 -3.6391 7.2409 -4.7967 -3.6005 -4.8425 3.5441 4.7419 5.9594 3.5375 4.755 -6.0157 -6.0386 7.7737 -0.0848 -1.1317 -4.7726 2.2881 -6.1779 7.9923 7.1118 -2.6961 4.724 6.8963 2.6194 4.7826 -6.955 -2.5108 -7.0225 7.9562 8.7173 7.0641 -0.2272 -0.186 -4.4682 -5.7559 -4.0721 -6.0245 -6.7194 -6.755 -0.6593 -2.025 1.0107 -2.7388 -0.6927 0.6279 0.0213 1.3772 2.1232 1.4056 -0.6638 -0.7746 1.3201 -0.7655 0.6189 -1.4668 1.4473 0.0538 1.7322 -1.2616 -0.1691 3.613 -1.5053 -2.6288 0.7859 2.2955 1.9939 2.4058 -1.3162 1.1997 -2.5522 1.9941 -1.7053 -0.4008 0.8322 2.2799 2.3614 -1.9129 -1.8329 3.944 4.0443 4.0169 -3.7123 -2.3512 -2.4255 -0.0534 0.128 -0.0821 0.016 0.026 -0.2192 0.0208 -0.2814 -0.0433 -0.0369 0.0724 -0.1006 -0.2234 -0.1558 -0.1641 -0.0965 0.0082 0.0661 1.1043 0.0032 -0.021 -0.1045 -0.0408 0.1781 -0.8197 -0.8679 -0.0796 -0.2707 -0.1499 -0.1697 -0.0475 0.0025 0.0707 0.1034 1.701 1.0171 1.6521 -0.866 0.9324 -1.1026 0.1117 0.6342 0.2193 1.0889 -0.7304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0027C7DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260836973323349137 10087517 78 18186801361972505181 10411042 1 18121782988311978099 10595046 47 18408602548234886843 10835480 77 18409726223517442861 11101153 10 18336548334636953477 11315181 36 18333450963468748559 11724838 91 18261390105013251534 11991303 11 17060051583896005566 12107183 9 17614839617991977403 12236239 1 18409449176509491966 13073987 5 18334858303069800243 13167372 99 18337108969586846312 13631057 29 18341048614565937731 13668630 136 8286206059038265456 13785724 45 17689150111609315634 14251732 16 18409730685566320606 14251764 18 17968093157937546268 14461889 52 18335421318138977394 14528608 73 18411420605015781758 14598715 104 18201705263683294920 14933364 13 18411984645917101020 15183329 4 18411419488261280184 15419008 145 18188195517558839456 15778101 99 18339646633892009889 16989713 51 17631161065185259863 17844677 252 18410864243721384525 18608769 82 18341893055768097019 20281389 69 18335702711120678280 20511986 3 18041271068155865263 21130935 74 18335417942273713522 21236236 1 18410013243581730043 21315763 129 18409450297195275924 21315763 28 18409448072465578494 23559900 14 17981889644711685695 3246875 12 18411979195914877810 34797466 226 17988932141082581661 3663271 9 18259981561513465754 4073 2 18186527604651176874 4214541 1 18410013196268167253 4325135 7 18410011078538444023 5104073 3 18041563533442359515 59682541 35 18336273426743989755 67856867 119 18188779456447451469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 22.4 2.95 0.67 14.05 0.69 0.06 7.52 1.65 -3.7 0.09 0.48 0.12 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 194 213 21 198 85 121 165 208 64 168 133 206 103 94 129 203 226 18 86 145 162 169 177 190 238 174 185 87 111 93 210 155 73 140 233 146 204 100 237 236 176 81 222 207 104 224 17 181 69 170 141 164 205 137 26 232 90 148 89 239 27 231 183 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Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 6 12 13 14 15 16 rings 6 7 9 10 11 17 18 rings 24 0 0 0 0 0 0 0 1 2