51407476 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 12 5 21 2 1 12 2 11 13 22 1 1 13 3 12 14 23 1 1 14 1 15 13 24 2 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 -1.6243 -1.3811 -4.0801 -3.0071 0.4424 2.5793 0.6768 0.8995 3.0131 4.7872 -1.0541 -1.8349 -3.2342 -3.0003 -3.2603 1.1525 1.3429 2.4749 3.4224 1.6854 -1.2371 -1.7731 -3.6926 -3.6103 -4.3003 -2.5974 -1.2618 -4.0921 -3.1837 1.5478 -0.0787 1.3933 5.0954 5.4563 0.182 -0.419 -0.5267 2.6141 -0.9363 -1.5598 1.4422 -3.2176 2.0523 0.4487 -1.0192 -1.2611 -0.8637 0.2793 1.684 0.1986 -1.9652 -0.2094 0.7729 2.3038 -1.8079 -2.2942 -1.7 0.121 1.7998 1.9356 0.4791 -1.2837 3.5006 -3.9957 -3.4611 3.3383 -0.5053 1.1803 1.104 -1.799 -1.3877 1.1984 0.3719 0.2503 -0.0613 0.7149 -0.4162 -0.3309 0.5461 -0.7431 -0.3097 0.6793 0.1577 0.1011 0.4523 0.0296 -0.2405 -0.3172 1.2843 -1.096 0.2335 1.5771 -0.1619 -0.6745 -1.4502 -1.9977 0.8398 0.785 0.8249 -0.4636 -0.2001 -0.5281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 03106A7400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.273 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18408325488484140752 10980938 120 18335423417739128970 11471102 20 18333724719751113294 11578080 2 17627470966095566849 11582403 64 12600877470754334147 11640471 11 18130520625736888161 12236239 1 18059858384916148047 12553582 1 17758674447361256290 13132413 78 18340772559199534052 13583140 156 16733818852036586168 14790565 3 18262252079375401652 15309172 13 18114744940106824490 15442244 35 18267304218459239104 15775835 57 18343028778592420409 16752209 62 17560786728896281063 16945 1 18409171029826402779 18186145 218 18337675320927408918 18219364 16 18113623425329858307 200 152 18341604971306235711 201361 129 18337114470912412402 20510252 161 17832147495057464882 20645476 183 18273492377755047719 21501502 16 18338513036981474409 21524375 3 18114742745595048122 22094290 62 18194686968982326913 231179 274 17531234093655457372 23402539 116 18342176657650352900 23419403 2 13484693667212625226 23557571 272 17131836473385798673 23559900 14 18267033941802725524 23598291 2 18199181802476081063 238 59 17682355343763840990 25 1 18260830401585562002 2748010 2 17760660556824541642 34934 24 18339362942253329752 350125 39 17756158034949307746 352729 6 18119818164272672226 474 4 18333452053541239185 77492 1 18131914862173025267 7832392 63 18267869376200144777 81228 2 16821053735138161594 8272917 22 18410013196078653063 84936 182 18343297098063334800 90525 40 18060701680359597871 9981440 41 16834574966664718576 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.91 2.67 1.04 0.57 0.07 0.22 -2.35 0.95 0.44 -0.59 -0.87 0.04 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 3 11 9 5 10 1 7 4 6 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 4 0 0 0 0 0 1 6