10518 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 33 34 35 36 8 8 8 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 15 16 18 15 18 35 16 18 36 7 10 15 16 8 13 9 19 20 11 21 22 17 23 24 12 25 26 14 27 28 14 29 30 31 32 33 34 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 0.3212 1.0765 3.5194 1.9058 2.2762 0.5022 -0.9119 -1.1259 -2.137 0.5845 -3.5944 -4.0017 -1.8989 -3.3389 0.8877 1.2972 2.0115 2.6265 -1.4353 -0.1929 -2.009 -1.922 -0.011 0.2445 -4.2287 -3.8107 -3.8056 -5.0879 -1.7331 -3.8857 -3.4429 2.4386 2.6679 2.0403 2.1583 2.8023 -0.2391 1.3599 -2.0939 -1.1438 -0.3622 0.6969 0.3385 -1.0685 -1.8784 2.1367 -1.5121 -0.1208 1.2451 1.0202 -0.2508 0.6147 2.5149 -1.2574 -1.0294 -1.6393 -2.9366 -1.7985 2.2763 2.8676 -2.2456 -1.6146 -0.0228 -0.0285 2.259 1.9429 0.8773 1.871 2.4823 3.541 -1.7885 -0.4291 2.3537 -2.1144 -0.3533 0.9742 -1.2044 0.1356 -0.2264 -0.7238 0.0882 0.6604 -0.1824 0.2962 -0.1244 -0.4715 1.2587 -1.1574 0.996 -0.205 -1.7767 -0.7301 -0.1739 1.1609 1.5727 -0.0856 0.3311 -1.253 1.3713 0.1693 0.2197 -0.2369 -1.5537 1.7709 0.1211 1.3793 1.7181 -2.0712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000291600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.6217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18342459274286673340 10922049 32 17910389825238936688 11471102 22 15626215771851475762 11578080 2 17534030057389268028 12326174 3 14996268232637784513 12423570 1 15098352441717171208 12592029 89 18057038223901946072 13134695 92 16773217518660190377 14648413 74 18342733057056195097 15219456 202 18129660940666653161 16752209 62 18262502707859386935 16945 1 18193264209246233985 17804303 29 18411983516514944487 18186145 218 17748819740022185175 20233049 118 18264765450685714125 20600515 1 17489316243580794866 21501502 16 17916577786485071215 22802520 49 18265061395507335603 232386 152 18412826867418396543 23419403 2 16106892676375991075 23559900 14 18199181785939815950 2748010 2 18337094761729575205 3060560 45 16225764155298837559 528886 8 16660653903528269832 568465 68 17131833140333213759 5845 1 12363416798774521728 7364860 26 18270396212692093568 74978 22 18342454859492666751 81228 2 17271184015755966664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 342.86 5.43 2.31 1.45 3.82 0.33 -0.09 -1.91 0.3 -1.13 -0.2 -0.81 0.24 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 12 4 3 10 9 11 6 7 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 13 -0.29 14 0.14 15 0.57 16 0.57 18 0.69 2 -0.57 29 0.15 3 -0.57 35 0.37 36 0.37 4 -0.49 5 -0.49 6 0.26 7 -0.28 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 15 16 18 rings 7 7 8 9 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 5