606970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1 2 2 3 3 3 4 4 4 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 5 14 6 15 8 23 24 5 8 10 6 7 9 11 9 16 12 17 13 18 14 19 15 20 21 22 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 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 -1.0553 1.6598 -1.6335 -1.3697 -0.5307 0.8525 1.3944 -0.8226 0.5547 -2.7585 2.7881 -3.2888 3.61 -2.4004 3.0001 0.9808 -3.4674 3.2421 -4.3596 4.6891 -2.7532 3.5886 -2.6408 -1.1901 1.8995 1.5692 -2.9268 -0.4805 0.6565 0.4883 -0.8169 -1.767 -1.9346 -0.2909 -0.9656 0.9896 0.1503 2.043 1.3859 -2.9364 -1.1124 -1.9541 1.1554 0.0537 3.069 2.2976 -2.883 -3.8368 -0.0002 -0.0002 -0.0006 0.0001 -0.0001 -0.0001 0.0002 0.0002 0.0002 0.0001 0.0002 0.0003 0 0 -0.0001 0.0002 0.0003 0.0003 0.0004 0 0 -0.0002 0.001 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000942FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340766035202142856 10967382 1 18410856516690129604 11132069 177 18412538817010233840 11471102 20 18194396685238831565 12491281 212 18408893922942104544 13140716 1 18266459986823793194 13380535 21 18339654415976871022 13380535 76 18412542085253629142 13897977 150 18265613191351476693 14144814 61 18409729534631058504 14325111 11 18410855430132306784 15196674 1 18410855430068730436 15309172 13 18339088077347065913 15442244 35 18337386055022792386 15775835 57 18336551529575390280 16945 1 18410855455949427430 18186145 218 18199191693669647676 193761 8 17978229692450727813 20510252 161 18270403930700709152 20645476 183 17823439191488651014 20871998 184 18200318860702736095 21501502 16 18337951306946555614 21524375 3 18336826390328838891 2334 1 17978229687965674566 23402539 116 18342446080500561759 23402655 69 18197201561256180013 23463225 33 18190739735218354458 23559900 14 18271811195133612750 238 59 16237829890933429605 25 1 18266458702628636349 2748010 2 18123750021816036094 335352 9 18266458694197016054 528886 8 18411131416114147256 53812653 166 18341609266036226264 54173680 148 18265616657084376314 6333449 129 18410854377933598749 69090 78 18412541011738431023 7364860 26 17908705033790107151 81228 2 18120366816195257395 8809292 202 18408608084458144506 9709674 26 18343023311146616526 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 293.75 5.14 2.53 0.6 1.34 0.95 0 -1.73 0 -0.95 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 668.907 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.16 15 0.16 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 3 -0.9 5 0.31 6 0.31 8 0.1 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 1 4 5 10 12 14 rings 6 2 6 7 11 13 15 rings 6 4 5 6 7 8 9 rings 15 0 0 0 0 0 0 0 1 2