54679939 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 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 11 12 12 13 13 15 15 16 16 17 17 18 18 8 10 19 11 27 14 9 14 20 10 12 21 9 10 9 11 13 15 16 14 22 17 23 18 24 19 25 19 26 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 2 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 -1.3171 6.1691 -4.415 -4.5904 -2.5154 1.2392 -0.42 -2.4568 -1.7926 -0.0534 -3.8668 2.5158 -4.5768 -3.9047 3.6957 2.5703 4.93 3.8045 4.9844 -2.0014 1.3703 -5.6616 3.668 1.6855 5.8489 3.8481 -5.3833 2.0631 -1.2808 2.1601 -2.6066 -1.5959 1.3162 -0.3704 0.7942 -0.415 0.8939 0.9023 0.6434 -0.2371 -1.5857 1.3874 -0.7505 0.7377 -1.4002 -0.6562 -2.4708 2.3265 -0.2315 2.4739 -1.3749 1.3165 -2.4854 2.0648 0.0006 -0.0004 0 0.0002 -0.0004 0.0002 -0.0003 0.0002 -0.0002 0.0001 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 0.0007 -0.0004 0.0008 0.0002 -0.0004 0.0001 -0.0006 -0.0009 0.0013 -0.0009 0.0012 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342598300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.2918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18335704991917072180 10616163 171 18412263921675851535 11315181 36 18273217486968249168 12107183 9 17761492487299210288 12236239 1 17967818240642875052 13167823 11 18410291432328035174 13288520 33 18411702088677210053 14251731 8 18409729521624791796 14341114 176 18411986840993802152 15042514 8 18408890663905841665 15196674 1 18410574002705840704 15352361 1 18410855494493174926 17492 89 18192432089803846675 17804303 29 18341895203420822625 17834072 33 18408325505817153148 17844677 252 18411707598962501960 1813 80 17240484710426181868 18186145 218 15574999511002214460 19141452 34 18409451358416175421 200 152 18201718461653045008 20261772 1 17917710253370958182 20281475 54 18410014368114192348 20374829 77 18408038503038035002 20645477 70 18412265013256680966 21065198 57 18412824689917664296 21267235 1 18409455803438288355 221490 88 18264212576535437904 23402539 116 18409726248843875140 23559900 14 18341324539922591176 239999 70 18272375270168239518 26918003 58 18201435848715761728 2871803 45 18260543442141362194 3004659 81 18333449825117720760 3268164 11 16515676724032214933 335352 9 18410573986143436245 3545911 37 18411139104137424348 4073 2 18113905991713715130 42 15 18410857650915073116 4214541 1 18410855443048824705 4921388 177 16515696584061166587 5104073 3 18413669119269163576 559249 180 18336824204153613971 573450 72 18335132085828363361 633830 44 16950289502584790737 67856867 119 18334858376817798660 7495541 125 17989202689989694792 77779 3 18410575097759165760 9709674 26 18262805188809109290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 360.91 12.7 2.21 0.59 7.78 0.23 0 3.92 0 -1.95 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 784.515 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 7 5 4 8 9 3 10 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.46 11 0.12 12 0.1 13 -0.14 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 0.37 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.53 4 -0.57 5 -0.49 6 -0.58 7 -0.57 8 -0.01 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 6 7 10 cation 5 1 7 8 9 10 rings 6 12 15 16 17 18 19 rings 6 5 8 9 11 13 14 rings 19 0 0 0 0 0 0 0 1 26