70635180 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 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 16 16 18 18 19 19 20 14 33 17 34 14 17 6 8 9 7 14 10 11 13 21 22 12 17 15 16 12 23 24 25 26 27 18 28 19 29 20 30 20 31 32 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 31 32 33 34 -0.6227 4.1358 -0.7836 4.3683 1.5783 0.1876 -0.5904 2.4181 2.1912 -2.035 0.0224 1.4132 3.0506 -0.4434 -2.6912 -2.7716 3.6412 -4.0839 -4.1643 -4.8204 3.1957 1.8454 -0.5675 1.8759 2.285 3.6302 3.7272 -2.1322 -2.2759 -4.5949 -4.7379 -5.9048 -1.0469 5.1124 -2.4002 1.5477 -2.4075 0.5893 -0.4295 -0.5282 0.6241 -1.6633 0.8214 0.5563 1.8751 1.9738 -2.0608 -1.8442 0.4341 0.613 0.9571 0.3688 0.5475 0.4255 -1.5302 -2.5174 2.7847 2.9561 -2.245 -2.9816 -1.2934 0.388 0.7074 0.2735 0.5914 0.3744 -3.2828 1.6339 -1.0115 -0.9778 1.2558 1.0701 0.1781 0.1379 0.0252 0.2991 0.1054 -0.0177 -0.0474 -0.0073 -1.0296 0.215 -1.2425 1.1654 0.1434 -1.2843 1.1237 -0.1011 1.059 0.6757 -0.1346 -0.0614 -1.7911 -0.9067 -1.4159 -2.1742 2.1287 -2.2379 2.0449 -0.1335 -0.9541 -0.9444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435CEAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573976835933616 11132069 177 18410005546240375065 11471102 20 18409728443551148605 11680986 33 18339092544113339442 12236239 1 17847059970150633281 12403814 3 17531521078890917485 13140716 1 18194117649772124160 13380535 21 18337683004666307226 13380535 76 18410851088252569546 13583140 156 16660635276086451576 15219456 202 17967812709199718893 15309172 13 18408322198607945665 15536298 74 18201720609157649038 15848702 151 17845095056418570583 16945 1 18412263964968324864 17349148 13 18339910567979378952 17980427 23 18044923817946506932 1813 80 17555748611640760654 18186145 218 18337956692608737063 19422 9 17775001241950961655 200 152 18272079497161095141 204376 136 18333450967014642635 20602899 9 16630536162477338110 20645477 70 18339069381512578199 20739085 24 18194425310694952945 22182313 1 18269014109728874118 23184049 59 18410294683454605105 23227448 37 17751089221746749652 23402539 116 18131626794326770996 23557571 272 16298660595030560061 23559900 14 16154274884060325402 25 1 18410007749706433957 2748010 2 18338530715246706438 34934 24 18337103562159645816 42630746 31 18411697668976566287 474 4 18413389839084069937 633830 44 18338802195828712039 69090 78 18412539929132398339 77492 1 17775001272163640009 81228 2 17541647757429516043 8272917 22 18340209571050122253 9981440 41 16406719781970769681 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 8.08 2.29 1.15 2.38 1.09 -0.05 -2.21 -0.36 -1.74 -0.11 0.58 0.16 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 4 3 6 7 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 11 -0.15 12 -0.15 14 0.63 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.65 20 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 34 0.5 4 -0.57 5 -0.14 6 0.09 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 14 anion 3 2 4 17 anion 6 10 15 16 18 19 20 rings 6 5 6 7 9 11 12 rings 20 0 0 0 0 0 0 0 1 1