57395676 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 16 8 8 7 7 7 7 7 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 1 1 1 4 4 4 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 3 7 10 5 9 11 8 8 11 31 32 12 13 14 15 16 14 22 15 23 24 25 17 18 19 26 20 27 21 28 21 29 30 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 -4.3099 -5.0511 -4.2144 1.1718 1.3842 3.3279 -4.9178 2.7047 -0.1141 -2.695 2.361 -0.3571 -1.1614 -1.6475 -2.4518 2.5139 3.1969 1.9787 3.3448 2.1265 2.8096 0.384 -1.0012 -1.8205 -3.2533 3.6187 1.4558 3.8762 1.7124 2.9251 -5.6316 -5.058 -0.627 -0.0085 -2.078 1.6227 2.9449 1.8547 -0.0375 3.0809 1.0948 0.0362 0.9668 -0.1623 1.8224 -0.6917 1.2932 -0.4662 -1.139 -1.1791 -2.5248 -2.5648 -3.2376 -0.7303 2.8009 -1.6597 1.879 -0.5983 -0.6739 -3.0487 -3.1197 -4.3165 0.7004 -0.7141 -0.0129 -1.1031 0.0645 0.0361 0.0898 0.0282 1.4711 0.085 0.0244 0.0016 -0.0013 0.5779 -0.5405 0.5665 -0.5519 -0.063 0.9502 -1.1357 0.8906 -1.1954 -0.1822 1.1265 -0.9864 1.0287 -0.993 1.7942 -1.9446 1.6796 -2.0321 -0.2289 1.4345 2.2314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BC9DC00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18124034791360100231 11405975 8 18339361864707116401 11578080 2 17024288770201945228 11595378 159 15482673451109351539 116883 192 18339360734618917061 12107183 9 18054522305227263977 12363563 72 18265619766825327866 12553582 1 18268442238748473463 12633257 1 18341900649755955983 12839892 36 18123732399955539714 13140716 1 18123747827478320120 13533116 47 18201438108506830483 138480 1 18338797814978004654 14790565 3 17904770225240720772 14848160 33 18410289173133279975 14866123 147 17188409370207480297 15422964 175 18126561215693295158 15635459 17 18335145305658676498 15848702 151 18412546483917208315 17138139 8 16910570946791628895 17492 89 18411982472975600119 17818456 19 17415857799036604889 20281475 54 18343020004253666595 20645477 70 18409158931277959359 20832881 197 18116999888421591051 21054139 6 17913197947443705303 21197605 99 17833559264120687475 21285901 2 17968083257774471485 21315764 371 15984524711622450415 21421861 104 18270417021930014377 21452121 199 18264765468160540664 221490 88 18335422356956163723 2255824 54 18339929332607391316 23184049 29 18192993721107083268 23419403 2 17896853535809624846 23559900 14 18409440392963534232 3060560 45 18341336707812652892 31174 14 18409450280099562452 314173 41 18338522910963971646 3286 77 18187641354058232398 33824 294 18339361988764983772 3421961 26 18411135814255616930 460360 51 18263938652607449889 495365 180 18128243678684177273 5104073 3 18411142446381331475 5902787 121 18264203604543831282 59682541 52 18196905904486752055 621550 34 18263357156711003133 7364860 26 18411136952791384272 7399639 24 18192417787420742189 81228 2 17476926753670719072 81539 233 18263646336885007236 8272917 22 18342185495949379405 9709674 26 18334858333440415987 9841814 1 18336551521212406730 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.38 8.59 3.44 1.02 9.98 0.7 0.01 -4.32 -0.72 -3.91 0.22 0.14 -0.4 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 14 1 9 2 4 5 6 11 7 8 12 13 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.45 10 -0.01 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.42 32 0.42 4 0.59 5 -0.42 6 -0.34 7 -0.98 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 6 11 cation 5 4 5 6 8 11 rings 6 16 17 18 19 20 21 rings 6 9 10 12 13 14 15 rings 21 0 0 0 0 0 0 0 1 1