38771 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 16 16 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 3 7 3 8 4 15 5 6 9 12 10 13 8 16 17 18 19 11 20 11 21 14 22 23 24 25 26 27 28 29 30 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 -2.2289 -2.2197 -1.3291 0.1103 1.1436 0.4052 -3.7813 -3.4301 2.4718 1.7334 2.7667 0.8545 -0.6831 4.1867 -1.4193 -4.3705 -4.3678 -4.3264 -3.1162 3.281 1.9712 0.3008 1.7778 0.2952 -1.3865 -0.2202 -1.1254 4.5445 4.2935 4.8325 0.3316 0.254 0.8305 0.369 1.3057 -0.994 -0.104 -0.7845 0.8796 -1.4198 -0.483 2.7704 -2.0169 -0.9387 1.9165 -0.7663 0.8066 -0.8398 -1.8187 1.6058 -2.4806 3.0332 3.3609 3.0843 -1.9571 -2.9985 -2.1552 -1.0921 -1.8775 -0.2026 -1.4783 1.5126 0.0274 0.0098 0.0332 -0.0298 -0.6553 0.652 0.0168 -0.0463 -0.0229 0.0758 -0.0548 -0.0404 0.0583 -1.2964 -0.4897 1.2799 0.5129 0.0368 -0.0734 0.9833 0.0897 -0.8118 -0.8774 -0.2417 0.9317 0.9825 -0.5945 -0.5313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000977300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.6508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412547604407715834 108231 29 18410013225905690120 10967382 1 18339080505298597776 11132069 177 18341043081951448834 11471102 20 18410849984282301397 11543360 7 15936708011792285142 11680986 33 18196650911550432800 12032990 46 18410579448751012182 12236239 1 17632576046323199407 12423570 1 14297629070056922797 124424 183 17967247572722867754 13380535 21 18047760578697902844 13690532 89 18411417293664678566 14251717 144 18411979178502984431 14993402 34 18412826876045273630 15219456 202 18187081801735087309 15309172 13 18412832373677499371 15375462 478 17775008963985746257 15775835 57 18335987583231553205 16945 1 18411984684392445544 17844478 74 18040157327111429621 18175812 5 17967817175865337231 18186145 218 18343302595589506397 18534176 82 16950570947791746177 193761 8 17906733953344596622 200 152 18202275901548417511 20201158 50 18260829272098833987 20645477 70 18412536617934218119 20671657 1 18195817481589405092 21061003 4 18408892814998901497 21130352 189 18408040723362242056 21501502 16 18123469646372188766 21639500 275 18268704085935514469 22112679 90 17131835404097489793 221490 88 18192152805028458859 2334 1 17834957851120292194 23402539 116 18200588099591686534 23493267 7 17313662633782492664 25 1 17971740087408938605 2748010 2 18195524796779265252 3286 77 18335706087122877781 5084963 1 18130782365227902073 57812782 119 18040992960127513995 63268167 104 18411699923771125769 7364860 26 18198624522106421696 74978 22 18268994348225135814 77492 1 17632580469923431305 81228 2 17977666403284924848 8809292 202 18114186371125826363 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.81 5.95 2.02 1.06 0.44 0.78 0.02 -1.59 -0.17 0.9 0.04 -1.04 0.08 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 592.292 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.46 10 -0.15 11 -0.14 12 0.14 13 0.14 14 0.14 2 -0.46 20 0.15 21 0.15 3 0.6 4 -0.14 5 -0.14 6 -0.14 7 0.23 8 0.23 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 5 1 2 3 7 8 rings 6 4 5 6 9 10 11 rings 14 0 0 0 0 0 0 0 1 1