9576957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 14 14 15 13 14 10 4 7 13 22 13 15 8 9 12 8 10 16 11 17 11 18 19 20 21 15 23 24 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 3 -1 4 7 10 8 2 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 3.4241 -1.7288 0.2213 1.1044 2.9842 -2.7026 -0.9926 -1.4128 -3.7076 -2.0461 -3.4354 -3.1852 2.4195 4.7405 4.3172 -0.7025 -4.7319 -4.2043 -3.6385 -2.3718 -3.9335 0.8133 5.7275 4.9466 -1.5285 2.6416 0.788 -0.2337 0.9135 -1.3109 0.4008 -1.0152 -0.277 1.4646 1.0304 -2.7275 -0.1572 -0.6297 0.6407 -1.8276 -0.5928 1.7842 -2.909 -3.4505 -2.9367 -1.0593 -1.0585 1.4134 -0.3948 -0.1121 -0.4016 -0.5301 0.3304 0.1186 -0.1947 -0.1013 0.2695 -0.0378 0.202 0.2221 -0.1759 0.2379 0.5679 -0.181 0.4461 0.3178 1.2027 0.0965 -0.5502 -1.0447 0.3358 0.9882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009221FD00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.1577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342453703999063380 10616163 171 18410576193013288726 11132069 177 18408605850800590557 11615757 297 16774077397151503058 12251169 10 18409449167893047284 12500047 106 18264202513400696044 13214271 11 18272086123572647759 14289901 80 18335423473995755520 14866123 147 16472352375769884746 15042514 8 18335991934745859835 15219456 202 18130228159933442662 15653759 3 18413669110705569560 17804303 29 18412269414949208868 17834072 33 18186809106146283724 17834074 16 18412265000034207742 19050596 39 18410292527750307024 200 152 17560791135332169133 20279233 1 18273219676963668166 20281475 54 18259702281597430302 20361792 2 16515406269999471534 20510252 161 18271245998058156193 20645477 56 18337393721281043845 20645477 70 17059777689979644414 20871998 184 18273218625076579903 21065198 57 18340768152763080752 21065199 12 18342736317279108306 21637258 2 15936984058394233249 21650355 55 18410293648842324809 22485316 2 18334855013446422882 22943178 12 18272650104682294838 2297311 6 18342472434356573412 2306618 200 18201726124096280177 23402539 116 18343295973351173519 23557571 272 18272662241695474909 23559900 14 18341047433101167420 26918003 58 18272084981369913730 2838139 119 14619402793172364315 42 15 18409167684484540494 4214541 1 18411136892572021864 5104073 3 18413668011473530354 573450 72 18187635878312345338 69090 78 18343298137360796623 77779 3 18411983555322435906 9709674 26 18342742871051477806 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.73 9.13 2.24 0.69 7.65 0.31 -0.01 1.77 -1.35 -2.24 -0.03 0.16 0.03 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 606.983 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 6 5 4 1 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 0.56 11 -0.14 12 0.14 13 0.46 14 -0.11 15 0.08 16 0.15 17 0.15 18 0.15 2 -0.57 22 0.4 23 0.15 24 0.15 3 -0.49 4 -0.44 5 -0.57 6 -0.14 7 0.44 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 5 13 cation 5 1 5 13 14 15 rings 6 6 7 8 9 10 11 rings 15 0 0 0 1 1 0 0 1 4