445555 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 15 15 8 8 8 8 8 8 8 8 8 8 8 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 2 3 3 4 4 5 5 6 7 8 9 10 11 14 14 14 15 15 16 16 17 17 18 18 19 19 6 8 9 12 7 10 11 13 16 17 14 28 15 29 18 19 30 31 32 33 15 16 20 17 21 18 22 19 23 24 25 26 27 1 1 1 2 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 14 4 15 16 20 1 1 15 5 14 17 21 1 1 16 3 14 18 22 1 1 17 3 19 15 23 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 4.0496 -4.2498 0.3623 0.3625 -0.657 2.9569 -3.1205 3.2559 5.0736 -3.5364 -4.2684 4.6875 -5.5833 0.5694 -0.7614 1.3358 -0.953 2.3084 -1.8322 1.1017 -1.5925 1.8653 -1.3529 1.7775 3.0532 -1.3977 -1.9074 1.2374 -0.4818 3.6987 5.8917 -4.0579 -4.9472 1.3628 1.0361 -0.5462 -3.6299 -0.8598 0.329 -0.105 2.1114 0.3899 2.1134 1.7843 2.268 0.5323 -2.418 -1.7334 -1.4237 -0.9413 -0.5609 0.2908 -2.6685 -2.4245 -1.9177 -1.6101 0.0297 -1.1901 1.0222 0.7797 -4.0177 -1.4084 2.845 0.7722 2.878 2.4723 0.0234 -0.0641 1.1213 0.3724 -1.707 0.6223 0.1395 -1.1702 -0.7639 -1.0367 1.3693 1.0363 -0.5336 -0.3504 -0.59 0.5219 0.6978 -0.2699 0.5818 -1.2737 -0.763 1.3448 1.471 -1.0226 -0.7668 -0.1083 1.5592 0.5452 -2.4905 -1.6476 -1.147 -1.3613 1.5368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CC7300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -25.2081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 11815894531363518461 12173636 292 18267302230311887462 122479 349 18188494687098526890 12596602 18 14635164437847967204 12633257 1 16008745853170214656 12824470 246 10879730757635427406 13955234 65 18192153698629856203 14123255 52 18411134757825524288 14142880 1 18044365261037383638 14252887 29 11169911684869177968 15342168 16 18187929520773091548 15534591 1 18339921622988185678 1741750 31 18339923826543545226 17834072 32 18339927112167341128 18785283 64 18188489056460296394 193927 3 10087641532734326604 19784866 34 18342739602617866625 20291156 8 9151178640436027648 20645477 56 18198628933237833792 21250096 35 9727637193637217285 21499 59 18412542098370659059 21524375 3 18413670214296075002 2255824 54 18053946147922891747 22620623 9 16414338156347490871 23227448 37 18196652019441342740 23559900 14 18049996697929362619 2838139 119 18412820274596507356 351380 3 9439407934098147577 394222 165 18341046307319408275 4028521 119 18130791200202593848 43658 37 18341890809647946096 474 4 18335424556042625313 633830 44 18130512920591711703 81539 233 18409729517435559859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.15 9.98 2.94 1.15 1.97 1.38 -0.12 -9.99 -0.46 -1.05 0.02 0.11 -0.25 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 640.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 66 32 44 25 51 21 6 33 67 68 45 4 55 7 65 3 43 23 58 22 63 70 18 50 38 9 11 40 61 16 24 69 64 48 17 15 10 56 42 62 19 1 36 41 29 53 14 46 20 60 52 31 28 57 26 39 12 49 34 13 54 27 30 59 47 5 8 37 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 1.51 10 -0.77 11 -0.77 12 -0.7 13 -0.7 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 1.51 28 0.4 29 0.4 3 -0.56 30 0.5 31 0.5 32 0.5 33 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.55 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 12 anion 4 2 10 11 13 anion 5 3 14 15 16 17 rings 19 4 4 0 0 0 0 0 1 1