5745724 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 17 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 21 14 8 16 20 39 7 12 18 6 8 9 10 7 15 22 11 23 14 24 12 25 26 13 16 13 27 28 29 30 19 17 31 17 32 20 33 34 35 36 21 37 21 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 5 6 8 9 10 1 1 6 5 15 7 22 2 1 7 4 6 11 23 1 1 8 2 14 5 24 2 1 14 1 17 8 31 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 3.2018 1.9882 3.5329 -3.1907 -0.3587 -1.2559 -2.3487 0.9766 -1.2019 0.2162 -1.7415 -2.4653 -0.4051 1.4224 -0.4497 1.5251 0.7882 -4.4155 0.3106 2.2486 1.6224 -1.7597 -2.991 0.8975 -1.5056 -0.6138 -1.5934 -2.4375 -2.1995 -3.1143 1.123 -0.8976 1.3125 -4.2322 -4.9641 -5.0852 -0.1274 2.1589 3.865 2.5589 0.3854 -1.9862 0.1186 0.7179 1.3445 0.2835 1.4297 0.4203 -0.5474 -1.0454 -0.3987 -1.4224 2.4653 1.8289 -0.6988 2.3207 -0.6362 -2.5596 -1.8164 -2.7626 2.2347 0.7117 1.9623 1.3735 -0.1125 -0.9019 -1.8833 -1.4538 -0.361 3.4582 1.8134 2.6979 -1.6994 -0.2255 -0.5576 -3.2824 -3.6547 -2.8268 -0.2349 1.2102 0.562 0.4427 0.6639 -0.4149 -0.7669 0.9948 1.9198 0.1191 -1.3343 1.6071 -0.7536 -0.0758 -1.593 0.5159 -1.4335 0.1992 -1.1321 0.1628 -0.6586 -0.0088 -1.5491 1.9517 2.3733 2.6782 -2.4133 -1.2292 1.467 2.4911 0.2831 -2.5816 -2.3073 0.0156 -0.6556 1.0632 -1.815 -0.9736 0.2026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057AC3C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.2499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18265899236273461219 10948715 1 18125167279614782653 11578080 2 16230040126192046301 12035758 1 17904759982080888401 12403814 3 18266166250032184042 12423570 1 18048562006536471777 12592029 89 18191032393920768545 13140716 1 18200297931290465170 13172582 1 18200585904483830362 133893 2 17972916693272500529 13681431 1 18117866354791550581 141345 1 10820787188916058477 14142880 1 17696746658486848632 14181834 199 18411429418230462551 144361 1 17756950718118319973 14817 1 15308634847634776593 15309172 13 18193842775801314553 15881359 60 18125126417221900187 16945 1 18199165442871602561 17357779 13 18124015854848818487 1813 80 18198358259608494262 19591789 44 17979358890876714014 19868273 325 18048321037459405750 21029758 27 18338517426580839550 22182313 1 18194375841857353024 2334 1 18055053604881157502 23419403 2 17968079894276859157 23559900 14 16950287291119556850 2748010 2 17981583997621421094 576247 118 17973752206161064283 7364860 26 18410579508495458445 81228 2 17543369154161714896 8272917 22 18341060670280070665 84936 31 18339375139822968965 90525 40 17758401055501628508 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 417.32 4.66 3.13 1.54 2.36 0.86 0.13 -0.08 0.87 -3.1 -1.11 0.45 -0.27 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 935.633 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.29 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.43 15 -0.29 16 0.08 17 -0.29 18 0.27 19 -0.15 2 -0.36 20 0.08 21 -0.15 3 -0.53 32 0.15 33 0.15 37 0.15 38 0.15 39 0.45 4 -0.81 5 0.14 6 0.14 7 0.27 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 4 cation 5 2 5 8 10 16 rings 6 10 13 16 19 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings 21 5 5 0 0 0 0 0 1 3