70388614 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 41 42 43 44 45 46 47 48 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 7 14 8 15 9 16 20 23 48 19 20 45 8 9 11 12 11 12 13 24 25 17 26 18 27 28 21 29 30 22 31 32 20 33 36 37 38 23 34 35 39 40 41 42 43 44 46 47 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 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 1 1 1 1 13 10 26 17 33 20 2 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 41 42 43 44 45 46 47 48 3.8501 3.0576 1.9418 -4.321 -6.5952 -4.9245 2.5272 2.1319 1.5691 -0.1797 0.7785 0.2157 -1.6094 4.395 2.9617 1.4376 -2.6145 5.8597 -6.3578 -4.0266 4.3477 2.4319 -6.8769 0.4739 -0.504 -1.8198 4.2904 3.8597 2.3262 2.521 1.2804 0.4804 -2.4532 -6.7949 -6.6166 6.3104 6.4084 5.9815 5.0006 4.81 4.3096 2.6062 3.4002 2.0712 -4.5816 -7.9602 -6.3997 -6.9454 0.4052 -2.2438 2.3916 -1.7047 0.87 0.4654 0.0807 -1.2545 1.0839 -0.5831 -1.5863 0.7521 -0.9339 0.662 -3.0591 3.2727 -0.0801 1.0166 0.2761 -0.5498 -3.526 4.3934 -0.1485 -2.629 1.5528 -1.9692 -0.2259 1.4924 -3.9232 -2.5013 2.7419 3.6851 0.9527 1.2366 -0.4734 1.2203 0.1991 1.8989 -2.6719 -4.0874 -4.164 4.9397 3.9951 5.0949 1.3916 -0.2989 -1.0754 0.5663 0.4325 0.2684 0.7186 0.8157 -2.0567 0.2428 0.4926 0.4097 0.6371 0.6164 0.4717 0.699 0.6829 -0.8598 -0.8981 -0.2835 0.4387 -0.7158 0.2561 0.526 -1.2887 -0.5004 -1.1055 0.4144 0.8433 0.9406 -1.4925 -1.3332 -0.6761 -1.7338 -1.2308 0.0536 0.1522 0.548 1.011 -1.6911 -0.2365 -0.0788 -1.4958 -0.4701 -2.1761 0.4324 -0.8205 -1.2578 0.0046 -1.0687 -1.4397 -2.9115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04320B8600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.1503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194685861245203146 10673678 19 17751096892948821492 10693767 8 17917157100538912118 12838862 33 18341324583631659264 14117953 113 18339934809688051276 15081414 286 18337965518724533856 15475509 35 13326299113674990790 1601671 61 18409172125459755696 16988056 13 18334290976619090541 18222031 100 15913324685124765731 20645477 70 18341894048233226459 21709351 56 18338515365085870471 221357 26 18337387146023509413 22289505 5 18335136483822211124 23559900 14 18411136944227953779 29717793 49 18130503021040591647 3060560 45 18342463690145971886 3545911 37 18335421301137825843 4072396 5 18408876352974669562 46194498 28 18334573560097666229 59682541 52 18341890728450165471 59755656 215 18411419522573350720 60123966 16 18335688443624281093 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439 14.63 3.94 1.17 27.3 1.92 0.45 -0.76 6.74 -7.39 1.31 0.84 -0.13 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 880.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 5 2 7 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 0.03 11 -0.15 12 -0.15 13 -0.18 14 0.28 15 0.28 16 0.28 17 -0.14 19 0.3 2 -0.36 20 0.62 23 0.28 24 0.15 25 0.15 26 0.15 3 -0.36 33 0.15 4 -0.57 45 0.37 48 0.4 5 -0.68 6 -0.73 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 6 7 8 9 10 11 12 rings 23 0 0 0 1 1 0 0 1 2