69739110 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 16 8 8 8 8 8 8 8 8 7 7 6 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 2 2 3 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 21 22 23 23 24 24 26 26 27 27 28 29 15 19 12 17 20 40 20 21 22 25 45 28 29 25 16 21 37 19 22 38 13 16 30 14 31 32 15 18 17 33 34 35 36 19 20 23 25 24 39 26 41 27 28 29 42 43 44 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 12 2 13 16 30 3 1 23 21 39 24 26 41 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -3.0269 0.5689 -3.0849 -4.6507 3.6771 -5.5941 -8.0793 9.2928 -7.9313 3.0287 -5.2594 0.6444 -0.7024 -1.8236 -1.6198 1.7741 -0.3051 -3.1732 -3.9375 -3.7138 3.8851 -5.9885 5.118 6.0512 -7.4452 7.3005 7.7534 8.2721 8.9694 0.8719 -0.8396 -0.7008 1.6041 1.8494 0.1617 -0.409 3.2863 -5.775 5.2248 -3.4661 5.9092 7.268 8.3852 9.6908 -7.5282 -1.5206 -0.0638 3.3157 2.4304 1.5567 -2.6914 -2.6105 -1.583 -0.375 1.2277 -0.3836 0.9772 1.7251 0.7417 -0.5792 1.9186 -1.1449 0.9833 -0.1631 2.2565 1.1018 -1.587 0.3348 0.1214 -1.4323 -0.6291 -1.2508 -0.8597 -1.817 0.5133 2.3208 2.4031 2.3318 2.7484 -1.7081 -1.8032 0.8061 0.4388 -0.0392 4.1722 0.5112 -1.2908 -0.5923 -2.3884 -3.3649 -0.5666 -1.5141 -0.1751 1.2145 1.2401 -0.1872 0.4435 0.9194 0.892 -0.9693 0.2302 -0.5207 -0.4564 -0.3738 -0.7158 -0.9124 -1.1344 0.0115 -0.0481 0.4163 0.12 0.1497 -0.2176 0.7218 0.5426 0.5038 -0.6843 1.4499 -0.3795 0.4493 -1.3677 0.4039 -1.9128 -0.2013 -0.3189 -2.0022 -1.8571 0.5355 -1.23 0.1137 1.7271 -1.6492 2.491 -0.9451 0.1438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428226600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846499278753969240 10076449 9 11386372530787651413 10299344 5 18259988150742136796 10319926 262 18201430377296847816 10533779 47 17203342087149855542 11387372 6 18261672661831772838 11409948 41 14707753015684136514 11456790 92 17346885567332183947 12592606 108 18186519904227897734 12838863 1 18270959172364883415 13668630 136 17458340874848611442 13673619 4 17894344489104163196 13947934 56 18260824899611747580 14420673 8 18413107230678870910 150020 25 12324247153140045098 15064986 96 17488747762253296934 15183329 4 17167861942564594914 15198563 99 15791995789161238655 1818759 1 17967256407349477890 19427546 20 9511452325876092873 19841028 212 18040996301823008792 2026 5 18187642462893693514 20982279 24 17676785257277475411 21150785 3 12612748029909705375 21267235 1 18334295375018132516 21304304 249 18261113010238804438 21987483 16 17840299244834378515 23522609 53 17970375666963610516 23569943 247 17824813439927916978 23576562 1 13262978362905348811 3383291 50 18409729582024132578 3504750 166 18272363226552817543 406291 66 18334011734988008187 445580 126 13398632753877327010 4616759 239 17418104239195685683 5104073 3 17988092075760604059 559249 180 18408601439880052060 9831232 110 18270124492852449734 9896288 288 18340488842360658577 9953998 17 17060618919290889263 9980921 221 14201937022677781567 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.74 28.1 2.76 1.1 36.36 0.67 0.04 -22.43 9.87 -3.87 0.13 0.87 0.03 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 13 42 34 18 50 53 23 10 52 55 44 40 29 45 35 17 30 39 46 21 5 38 26 36 49 32 47 24 28 20 33 11 16 37 25 14 12 27 9 15 54 48 31 41 43 19 2 22 51 7 8 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.3 17 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.1 25 0.72 26 -0.05 27 -0.15 28 -0.01 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.28 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 7 9 25 anion 5 1 14 15 18 19 rings 5 8 26 27 28 29 rings 6 2 12 13 14 15 17 rings 29 1 0 1 1 0 1 0 1 8