68787 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 17 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 18 18 19 20 21 21 22 22 23 19 12 15 7 10 15 9 12 18 15 38 39 8 11 24 9 13 14 12 25 26 16 17 19 27 20 28 21 29 22 30 31 32 33 20 34 23 35 23 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 7 4 8 11 24 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 -4.6876 1.3493 2.8762 1.0582 -0.6032 2.7502 0.2862 -1.1675 -1.544 0.5057 0.9837 0.4672 -2.1663 -2.893 2.2632 0.7393 1.8514 -0.8163 -3.4992 -3.8603 1.3736 2.4859 2.2471 0.2525 -0.4813 1.1277 -1.8877 -3.2278 0.0643 2.0897 -1.5512 0.1124 -1.158 -4.8931 1.1886 3.1711 2.7424 3.6142 2.2922 1.3964 -2.6734 -2.2646 -1.1005 -1.4165 -0.0329 0.1606 -0.0334 -0.694 -2.3145 1.2322 -2.1498 0.5988 -0.6395 -1.2061 2.5751 0.8473 -1.4394 0.6095 0 3.5497 1.822 3.1732 0.5615 -2.5267 -3.1867 1.1138 -1.1299 2.8817 -0.1858 -2.2137 -1.6807 -0.4601 0.0037 4.6018 1.5294 3.9322 -0.038 0.8658 1.8288 -1.6674 2.0012 1.1065 -1.5037 2.3744 0.9428 0.4962 -0.6968 0.52 0.0963 -0.9809 1.2686 -1.1021 1.8332 0.3533 -0.9176 -2.9502 0.8656 -0.3264 -0.4169 -1.6876 -1.4373 1.9659 0.9426 0.7477 2.1868 -2.0129 1.1471 -1.129 -3.1905 -3.4759 -3.3001 -0.6652 -0.2214 -2.4779 -2.0357 2.9068 2.2913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CB300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.7469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17169575083884698268 10382601 240 18188791512199280073 107951 10 17464570811296310452 11578080 2 17196015843630998016 11640471 11 18196923590181342225 12422481 6 17910951344983657138 12633257 1 18113901537853442561 12644460 14 18124628364841480881 13134695 92 18042664161772252672 133893 2 17679273485943915334 14817 1 16673639419156602790 14840074 17 18189032310210137280 14955137 171 18409451392860017930 15238133 3 17173781541006494717 16752209 62 17560520724481220421 16945 1 17967526887325630256 17357990 137 18342452685801521005 17980427 23 18199732705225488017 1813 80 18192995915804093466 19765921 60 17833262399927404225 20600515 1 16694451619819568727 20645476 183 18194394713590217519 20691752 17 18126839391919292639 20739085 24 18337947879335911106 21524375 3 18119538883771094157 23175994 123 17460301166626308195 23419403 2 16878485865831281270 25 1 18193018086145752540 2637199 183 18127155140998379869 266924 78 17826201237390425423 2748010 2 17693936298266053821 298252 57 17984729910636404204 3286 77 17386291991568719891 3797600 57 18051988201233898883 394222 165 18263938780865586761 5845 1 11487078535003413445 6442390 28 17318758002572670673 6786 2 17173535559137832454 68419 9 17909813659422692922 6992083 37 17982694645925614698 81228 2 17396415009835781385 9981440 41 16904119094338810232 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.52 5.49 3.49 2.43 6.2 1.06 0.17 2.94 -1.79 -3.07 0.75 -0.86 -1.19 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 12 2 5 10 3 8 6 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.36 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 0.3 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.66 5 -0.48 6 -0.8 7 0.59 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 6 donor 6 11 16 17 21 22 23 rings 6 8 9 13 14 19 20 rings 7 4 5 7 8 9 10 12 rings 23 1 0 1 0 0 0 0 1 2