19920780 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 16 8 8 8 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 2 5 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 2 3 4 7 34 6 7 10 11 12 8 9 13 11 14 15 19 20 21 16 22 23 17 24 18 25 26 27 28 29 30 31 18 32 33 1 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -0.2081 1.0326 -1.4367 0.0416 -1.2761 -1.2355 -0.0893 1.1553 1.1965 -2.6053 -0.008 -2.4913 2.3597 2.4411 -3.1202 -2.9715 3.5873 3.628 -3.3628 -2.6176 0.0166 -3.2953 -2.3018 2.4459 2.4971 -2.3501 -3.9099 -3.5675 -2.22 -3.8888 -3.1806 4.5126 4.5839 1.1205 -2.371 -2.9644 -2.7923 -2.6466 0.1082 1.4913 -0.6212 0.0252 1.4315 -0.5763 2.1499 2.2972 -0.6933 2.078 -0.9908 2.7614 -0.0349 1.3481 0.0745 -1.3887 3.2325 1.7845 3.1886 -1.7417 3.1584 -1.3749 -1.7424 -0.1361 3.3934 3.3501 1.9222 -0.5974 1.8609 -3.9464 -0.2711 0.6043 0.3743 -1.6721 -0.0082 0.1413 -0.0826 -0.0075 0.1449 -0.0864 0.2175 0.2243 -0.0806 0.2199 1.2872 -1.1471 -0.004 0.1461 -0.5363 -0.8205 0.3321 0.7575 0.8382 -0.3226 0.3354 1.9631 1.1837 1.8063 -1.6332 -1.0445 -1.8172 -0.0898 0.1988 0.5998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012FF78C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.5536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 17978509732860817440 1100329 8 17758957017765104355 11132069 177 18126565854241955624 11680986 33 18122629344605230259 12382932 28 18053387874860976896 12553582 1 17545601618280390674 12730499 353 18119243962017171149 13132413 78 17403466658935745037 13140716 1 17691405634620874848 13380535 76 18193831553157135165 13464514 151 17978228257868510141 13897977 150 18194681471239759885 14790565 3 15885475537652653097 15042514 8 18193841676411123170 15309172 13 18342185508807758315 15490181 7 18412536635045534522 16752209 62 18338504322371673864 16945 1 18266738176340692368 193761 8 18194403294892507883 19591789 44 18411143532216934698 20510252 161 18343586273663394368 20645476 183 18114198431715493620 20645477 70 17764859205179395349 21160774 45 18266737063986263501 21501502 16 18194114119287316299 21524375 3 18412823573078104037 22182313 1 18341906138539115526 23184049 59 18196389219246036619 2334 1 18412263943287805512 23402539 116 18199178667012467303 23419403 2 15654065099929057327 23559900 14 18271531884852191390 238 59 17395816944446325349 25 1 18121209883889999645 2748010 2 18411984637227342404 34934 24 18049998097634500728 350125 39 18409739486012715704 352729 6 18339643330550755232 559249 180 18335981979285675242 6992083 37 17837787972802432123 7364860 26 17909827630924881052 81228 2 17836916072676116921 8809292 202 18193841659573612594 90525 40 18411136935242139484 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 356.67 5.07 3.69 0.93 1.63 1.21 0.15 -2.38 -0.39 -1.4 0.47 -0.5 0.25 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 757.346 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 0.14 11 -0.15 12 0.14 13 -0.15 14 -0.15 17 -0.15 18 -0.15 2 -0.68 21 0.15 24 0.15 25 0.15 3 -0.65 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.14 6 -0.14 7 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 11 rings 6 8 9 13 14 17 18 rings 18 0 0 0 0 0 0 0 1 1