22544 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 17 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 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 9 11 12 13 5 11 5 6 8 7 9 14 10 15 16 17 18 10 19 20 21 22 23 24 25 26 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 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 -4.644 3.3157 1.1194 -0.9282 -0.2506 -2.2883 -0.923 -0.2246 -2.9658 -2.2831 1.9326 4.0814 4.0586 -2.8226 -0.4001 0.3123 0.4848 -0.9251 -2.7981 1.542 4.2268 3.5642 5.0635 5.0943 3.604 4.07 -0.3117 -0.2819 -0.0818 1.0373 -0.1219 0.9788 -1.3391 2.3527 -0.2388 -1.3978 -0.2696 -0.5075 0.1813 1.881 -2.2474 2.5589 2.3576 3.1806 -2.3534 -0.4661 0.4378 -1.2059 -0.938 -0.174 -0.1856 1.2755 -0.5455 -0.2279 0.7453 0.0671 0.4354 -0.237 0.5019 -0.0086 -0.1717 0.1977 -0.2466 -1.4457 0.9356 -0.5263 0.7895 0.9235 -0.8425 -0.1637 0.2532 -1.2631 -1.9778 -2.1122 -1.2241 0.9197 1.8618 0.9617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000581000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.1629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18335993037887621892 12032990 46 18411985792789602003 12251169 10 10303807666512951878 13024252 1 17167868560497345899 14115302 16 17968382337463223951 14911166 2 18335131012714247751 14943859 89 14779265319524266791 14993402 34 18335136497192234351 16945 1 18334563660340122795 187816 3 18259985972339285779 19422 9 13614244776238733086 200 152 16773796970046754518 20201158 50 18343585139791690006 20279233 1 18202846565284435210 20645476 183 17386010606280524011 20645477 70 17060062510730649134 20871999 31 18408604730130904125 21029758 11 18342168990743813609 21119208 17 17603304851483460422 21293036 1 18261107474352474671 21501502 16 18124881148698298818 22213442 358 18268709583277011649 22485316 2 17060335231952060951 228727 97 18040719134392703208 22926399 37 16805616883804358012 23048698 100 16443067184205824914 23402539 116 18339631283071985943 23557571 272 18271805701269515600 23559900 14 18410573990295750954 2748010 2 17973717275698402539 537710 114 18114180830506867645 7364860 26 18054506073871001809 77492 1 17385439904169031162 81228 2 18338529529598336784 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 259.44 7.79 1.55 0.95 3.18 0.77 -0.16 -1.69 -1.87 -0.68 0.06 0.85 -0.12 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.42 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.18 10 -0.15 11 0.44 12 0.37 13 0.37 14 0.15 15 0.15 19 0.15 2 -0.79 20 0.06 3 -0.63 4 -0.14 5 0.18 6 -0.15 7 -0.15 8 0.14 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 3 2 3 11 cation 6 4 5 6 7 9 10 rings 13 0 0 0 0 0 0 0 1 1