53223380 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 18 18 18 12 11 18 17 28 17 7 16 7 9 10 8 14 17 12 19 13 20 12 13 21 15 22 16 23 24 25 26 27 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 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 -2.8831 -4.2289 2.6107 0.6712 1.7312 -0.1065 1.3302 2.1966 -0.8188 -0.7795 -2.8773 -2.2042 -2.1649 3.5623 4.0135 3.0659 1.7331 -4.8515 -0.3096 -0.2378 -2.6235 4.2983 5.0732 3.366 -5.926 -4.5126 -4.7232 2.2905 -0.309 0.0431 2.7275 2.2032 -1.8978 -0.4412 -0.6102 0.4664 -0.4562 -0.2637 -0.1161 -0.2938 -0.101 0.2051 -1.1066 -2.113 1.8434 0.22 -0.5938 -0.2498 0.0325 0.9996 -1.3346 -3.1528 0.331 1.1392 -0.6617 3.652 -2.2541 0.1209 0.4266 -0.6366 0.1771 0.091 0.081 -0.0189 -1.1082 1.2997 0.11 -1.0987 1.3093 -0.0205 0.0766 0.1724 -0.1204 1.3926 -2.0591 2.2427 2.283 -0.1083 0.0745 0.2495 1.2136 1.8823 2.0297 0.3539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1FD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17703784834448581983 11471102 20 18408041814489462194 11640471 11 17774170130966175977 12236239 1 17846781797492037930 12553582 1 18267579118374516534 13134695 92 18409161091794247788 13140716 1 18264766743834503594 13538477 17 17418089940420907191 14115302 16 17203891863963169667 15219456 202 17894909641684502526 15375462 478 18201164260653494361 15775835 57 17988086719615015857 16945 1 18410284822615894798 17980427 23 17059756893573942720 1813 80 18057620767522539038 18186145 218 18410848884544015062 18785283 64 17897174717532750276 19049666 15 17677038036870246461 19422 9 18059571438351712023 20510252 161 16370724803555208125 20645476 183 17917995018308311855 21041028 32 18339083679000322520 21486144 27 18187365479961293243 21639500 275 18338227279964613140 22112679 90 17418374726664350913 2255824 54 18342175605029963350 22854114 111 18341615961642372793 23175994 123 18114468855635778326 23184049 59 18413109446148902502 232386 152 16630515263192478655 23526113 38 17679279915346628742 23559900 14 16298658387491339346 23598291 2 18131345353725201285 25 1 18335421330822950836 2748010 2 18047196529723282146 3286 77 18187091645852792875 350125 39 17687194492628410192 474 4 18197774603849847400 6049 1 17749102275438879005 7615 1 17774708857546387613 77492 1 17846777429299190894 81228 2 17759239592653933920 8272917 22 18270132218522635883 84936 182 17771900799386386064 9981440 41 17195424735756317080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.57 7.61 1.91 1.28 4.48 1.04 0.36 -0.93 -1.39 -2.64 -0.06 1.56 -0.09 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 744.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 9 7 12 4 11 10 8 2 3 5 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.19 10 -0.15 11 0.08 12 0.19 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 0.63 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 17 anion 6 5 7 8 14 15 16 rings 6 6 9 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 1