360404 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 37 38 39 40 16 8 8 8 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 3 4 4 5 6 6 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 22 22 23 23 25 25 27 27 28 5 7 8 16 14 15 19 37 21 38 39 24 40 26 11 12 13 14 17 15 18 16 20 19 21 22 23 29 25 30 24 27 31 26 28 32 24 33 26 34 28 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 2.1778 -2.3604 -4.3185 -3.0785 1.916 -3.759 3.3153 0.907 -1.0896 0.3746 -0.6931 0.0143 1.7787 -2.007 -1.3892 2.6662 -0.4326 0.9919 -3.0402 2.1982 -1.763 3.9927 -1.4613 -2.7658 0.6437 -0.7648 3.5247 4.4218 0.5722 2.039 1.5122 4.7191 -1.2263 1.3775 3.8589 5.4547 -4.3207 -3.6007 2.7011 -3.3795 0.56 -0.5817 1.2503 -3.2021 -1.0329 3.9509 0.9402 1.254 -5.1291 0.1149 1.1383 -1.1932 0.4645 0.7352 -1.5672 0.6837 2.5152 -2.2831 1.668 0.5705 -2.8533 1.0138 3.4522 3.0285 -3.5704 -3.9506 0.9008 1.1225 2.8887 -2.067 0.4018 1.1907 4.5103 -4.3632 0.9853 1.3789 0.2781 -2.3827 -1.6159 4.841 1.9837 -0.0147 0.236 0.2068 2.2316 0.0347 2.8052 2.101 -0.045 -0.4953 -0.3593 -0.3835 -0.7415 -0.1257 -0.1367 0.305 -0.4576 -0.5005 0.0074 -2.0625 -0.0244 0.0269 -0.325 -0.0926 -0.3922 -0.1457 -2.3405 -1.2959 -0.6388 -0.6816 -2.8889 0.8142 -0.406 -0.4812 -3.3703 -1.5128 0.2755 0.2607 2.1036 -0.0636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00057FD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18126876856918684545 10319926 262 18270388517287378496 10411042 1 17618515710386462398 1100329 8 18050298260673481079 11370993 70 18266183837917934884 11578080 2 17414739840313432112 11640471 11 17749116594965845524 11725454 13 17273386496713217608 12160290 23 18271795878441523663 12553582 1 17976821209434418415 12716301 132 18342451590853775642 12788726 201 18044383952824745994 13009979 54 17824797157443023394 13134695 92 16904095458616191845 13140716 1 18049734206754884281 138480 1 17183914566646706359 13965767 371 17896599492710795916 14022347 108 17977389656771788407 14790565 3 18193865784569289101 14955137 171 17614310048345603827 15230672 131 18264501594699113086 16752209 62 18264764544289417703 16945 1 18338528545892141732 19591789 44 18266475216952131935 20600515 1 17838037566294913907 20642791 178 17758979020776612020 22149856 69 17977955584483536753 23366157 5 17682973084978780589 23419403 2 17274273875484786664 23526113 38 17703801297058117116 23557571 272 18127982021192926836 23559900 14 17614845107071256373 3052486 1 18265048205298460589 350125 39 17977114465474436037 394222 165 17749967573963407832 5265222 85 18339938086547079334 57527295 17 17202220511947532308 6442390 28 18340778056762863273 7364860 26 17761778360106335757 7808743 9 18410298033957149956 81228 2 18127411378652229111 84936 182 17911801275756108537 9841814 1 17110431442772559323 9981440 41 18336272232157759033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.12 6.21 5.35 1.76 1.64 4.87 -0.98 -4.45 0.55 -6.28 0.47 2.78 -0.56 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 1.49 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.01 17 -0.15 18 -0.15 19 0.08 2 -0.16 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.08 25 -0.14 26 0.54 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.5 4 -0.53 40 0.45 5 -0.68 6 -0.53 7 -0.65 8 -0.65 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 6 11 14 17 19 23 24 rings 6 12 15 18 21 25 26 rings 6 13 16 20 22 27 28 rings 6 2 10 11 12 14 15 rings 28 0 0 0 0 0 0 0 1 38