1714530 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 13 13 13 14 14 14 9 11 28 12 6 8 9 9 12 14 7 15 16 11 17 18 10 13 12 19 20 21 22 23 24 25 26 27 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 0.1456 -4.7828 3.6787 -0.1818 1.9372 -1.5828 -2.5239 0.3387 0.5944 1.6128 -3.9863 2.515 -0.5506 2.7858 -1.8821 -1.6772 -2.4119 -2.2504 2.0298 -4.145 -4.3089 -0.8523 -1.4399 -0.0329 3.8021 2.3328 2.8217 -5.7077 -2.1663 -0.3963 0.6241 0.1382 -0.8226 0.0159 -0.1346 1.4067 -1.0348 1.5764 -0.2426 0.424 2.6117 -1.9998 0.8445 -0.8797 0.6991 -1.0256 2.5595 -1.1107 0.6611 2.7418 2.5509 3.5344 -1.7479 -2.6635 -2.5318 -0.462 0.5367 -1.0776 -0.6694 0.4561 -0.0713 0.8626 -0.3252 0.2129 0.3244 -0.1599 0.0897 -0.3269 0.3728 -0.2247 1.5114 1.4903 -1.0277 -0.9059 -0.3515 0.7373 0.6163 1.4171 -0.2594 0.0842 -0.5366 -0.9682 0.7314 -0.7847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A296200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.9793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18118419349205848156 11471102 20 18408039611139571383 12251169 10 9439407917086661205 13380535 76 18337114557328904898 14251717 144 18410570695570668239 14576447 43 18201150061681673911 14617773 55 18058182626021374248 14911166 2 18337963384463209468 14993402 34 18202004351945709471 15477762 27 18341610460221659799 15757776 16 18413669114763004031 16945 1 18337690688484086720 18186145 218 17676490506250331451 193761 8 17976827480207457320 20201158 50 18334017206744194617 20606313 2 18408882953621900183 20645477 70 18410290285941350759 21256008 61 18130505327084367893 21501502 16 18194410995922129768 21634736 98 17913476120128895303 21637258 2 15913332347277674836 221490 88 18121502616302910667 2334 1 17690575495105137040 23402539 116 18341611503861822060 23402655 69 18410006624957811061 23419403 2 17321774822298547456 23559900 14 18196953269502889796 25 1 18261109690655969155 2748010 2 17834976526123586864 276578 36 8574422153748387219 3060560 45 18337942493758099623 528886 8 18410293652672990760 63268167 104 18411987974353225291 77492 1 17775016686700792105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 260.54 6.2 2.23 0.81 5.89 0.46 0.02 -1.68 2.24 -1.13 -0.24 0.34 -0.03 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 523.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 153.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 9 6 10 8 5 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.57 10 -0.14 11 0.28 12 0.62 13 0.14 14 0.3 19 0.15 2 -0.68 28 0.4 3 -0.57 4 -0.47 5 -0.42 6 0.3 8 -0.03 9 0.69 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 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 6 4 5 8 9 10 12 rings 14 0 0 0 0 0 0 0 1 1