458522 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 8 7 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 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 3 4 17 5 6 15 7 8 16 9 18 19 20 21 22 23 24 25 26 10 11 12 27 13 28 14 29 14 30 31 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 2 5 6 15 3 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 0.0674 -2.1096 -1.1316 -3.3337 0.1061 -1.7079 -3.0309 -4.363 1.4014 1.3733 2.5729 2.5838 3.7833 3.7886 -0.8421 -3.8077 -1.7172 -2.2018 -2.4159 -0.9048 -3.9636 -2.4329 -2.5145 -4.5869 -5.3027 -4.0076 0.4582 2.5833 2.5887 4.7217 4.7311 2.1035 0.1829 0.4107 -0.4 1.0189 1.3685 -1.7411 -0.5592 0.2786 -1.0967 1.0003 -1.7887 0.3083 -1.0862 -0.4993 0.2648 -0.4464 2.2304 0.8822 1.7736 -2.2751 -2.3915 -1.6328 0.4057 -0.9623 -1.2405 -1.6766 2.0857 -2.8747 0.8551 -1.6249 -0.7145 -0.5357 0.5166 0.0118 -0.1341 1.5511 0.6741 -1.1027 -0.087 -0.054 -0.079 -0.0102 -0.0352 -0.001 1.0436 0.7413 -1.2364 1.0863 2.2296 2.179 0.8912 0.0254 1.6326 -1.5714 -0.7097 -1.8841 -0.1006 -0.0999 0.0071 -0.0271 0.0311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006FF1A00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.1304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18343580720227878043 11806522 49 18341891930623776246 13296908 3 18259988179857530411 13705890 14 18114463456418671642 13764800 53 15338289926102969073 14251717 144 18410290332879639534 14252887 29 17846227669375082054 14289901 80 16845576391943032290 14350558 41 18335708277223934871 14943859 89 10737287943709114125 15375358 24 18261105296561579419 15375462 189 18059575862099344491 15477762 27 18335138756033776261 15757776 16 18335415759986721258 17834072 14 18333725836220888625 18186145 218 16805321093780939605 19107657 46 18409451405312844343 19422 9 18130514028814534718 200 152 18272646853096619999 20201158 50 18334575758830803659 20279233 1 17458348533049561594 20281475 54 18338805490184821894 20645477 70 18410851058024547807 20671657 53 18409730681545699109 21501502 16 18267309737898617160 21501925 9 18411694375090052322 221490 88 18044102477558099459 22485316 2 18412258454387835311 23402539 116 18409722941745417870 23559900 14 18337666511923442464 26918003 58 18410851075114473195 2871803 45 18334854987565992294 305870 269 10879720848829637292 3286 77 17988917856390633200 57005193 9 18410283731330659435 581208 293 18409729573628486504 6430166 295 9583524196231922718 76465 3 18115859703654365242 81228 2 17459190677131299564 8809292 202 18114749325247679355 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.26 7.49 1.83 0.97 1.7 0.03 0.15 2.99 -0.98 -0.19 0.16 0.84 -0.2 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 562.075 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 21 4 11 27 2 18 10 22 16 20 7 23 9 14 13 1 25 24 26 17 15 6 5 19 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 17 0.36 2 -0.9 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 4 0.27 5 0.42 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 1 2 donor 3 4 7 8 hydrophobe 6 9 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 2