11536596 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 8 8 8 7 7 6 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 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 9 13 18 32 21 6 12 25 22 7 8 9 11 13 14 23 24 11 12 15 22 16 17 20 26 18 27 19 28 21 29 19 30 21 31 1 1 1 1 2 1 1 1 3 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 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 25 26 27 28 29 30 31 32 -2.1849 5.8098 -6.0287 0.2989 2.3025 -0.5984 -0.0077 -1.9498 -1.018 2.2459 1.3304 1.6911 -2.7983 -2.6102 3.6388 2.5273 -4.1344 4.4619 3.9075 -3.9442 -4.8062 1.8668 -0.6273 -1.3071 -0.0573 -2.0233 4.1057 2.1054 -4.7614 4.5382 -4.4273 6.2237 -1.9534 0.7556 0.744 1.3511 -3.662 0.2986 -1.0593 0.4312 -2.166 -0.0951 -1.2641 1.1961 -0.7468 1.7358 -0.227 2.3214 -0.655 0.9011 2.1733 1.8537 0.6543 -2.5874 -3.1441 -2.2439 2.2967 2.6415 -1.2059 3.3209 -1.5193 3.0579 2.8208 1.6358 0.4667 0.2646 0.0179 -0.1957 -0.1475 -0.1179 -0.1374 -0.033 -0.3249 -0.0011 -0.0658 -0.0939 0.192 -0.1127 0.1189 -0.0789 0.2311 0.1404 0.0388 -0.0929 0.042 -0.1107 -0.0296 -1.3819 -0.2239 -0.2118 0.1962 -0.1529 0.4197 0.0531 -0.1716 0.2624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B008D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.0755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762619486687057926 10608611 8 18409166589109754445 10616163 171 18337391655169561899 10967382 1 18410575054619439396 11370993 70 18410854386402194649 11578080 2 16662315196931299278 11680986 33 18336558126698099411 12107183 9 17621888587085187137 12173636 292 18195522829789855836 12236239 1 17703790293504937333 12403259 226 17973723576151636445 12592029 89 18410577288324336458 12838862 33 18339342133010459224 13140716 1 18338229492031175696 138480 1 17978510828141314078 14466204 15 18411694396707872608 14790565 3 18264213689517997780 15196674 1 18338236071493564689 15442244 35 18124035628767459449 15475509 35 16733549286777308779 15536298 74 18341333284169803687 1601671 61 18408603660894991692 16945 1 18410578404699445430 17492 89 18411138009544022575 18681886 176 18339357582640650576 19591789 44 18195808698254190434 19784866 170 18335142011423879118 19784866 9 18412824685812263560 200 152 18060698407831901205 20157964 124 18411133603033118805 20645477 70 18130791101170400550 21033648 29 18057310890011665208 21267235 1 18337117850988266834 21279426 13 18268150847229950604 21421861 104 17896311420695330586 21452121 103 18336825295043567779 21859007 373 17170377521610086485 23227448 37 18341049726323702935 23366157 5 18113903706596135618 23402539 116 18343014536575832125 23558518 356 17829606515564958776 23559900 14 18268425733199613379 335352 9 18410856560346626278 34934 24 18412259540904070671 350125 39 18336828701417259868 3545911 37 18409731759571921173 4214541 1 18409448124031624745 42630746 31 18342176643873959494 474 4 18409731780788203944 5104073 3 18408604785675088803 5265222 85 18194131935424032052 59755656 215 18409732833197571068 6138700 20 18338803317490792838 7364860 26 18340207388837672110 8272917 22 18412547578543174550 9709674 26 18409173199159751811 9981440 41 18265048205362232586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 10.33 3 0.62 3.31 1.89 0 -5.01 0.78 -1.81 -0.16 0.02 0.01 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 960.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.03 11 0.04 12 0.1 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.53 20 -0.14 21 0.54 22 0.49 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 4 -0.6 5 -0.56 6 0.1 7 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 1 6 7 8 9 13 rings 6 10 12 15 16 18 19 rings 6 4 6 7 10 11 12 rings 6 8 13 14 17 20 21 rings 22 0 0 0 0 0 0 0 1 11