59708 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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 9 11 5 6 9 11 25 26 7 14 15 10 11 13 8 16 17 9 18 19 12 20 21 22 23 24 2 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 6 3 10 11 13 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 -1.608 2.8869 -0.4043 1.3881 -0.6702 0.9318 -2.1787 -2.6618 -1.526 1.4522 1.8419 0.5481 0.9016 -0.1716 -0.3353 -2.4614 -2.6038 -3.5898 -2.7883 2.4413 1.6074 0.3684 -0.4176 1.0184 0.5273 1.9063 0.0129 -0.7536 0.0188 -2.0416 -0.3064 0.3256 -0.1961 -0.5715 -0.1295 1.6489 -0.853 2.8456 0.4157 0.3866 -1.3296 0.8421 -0.8294 -0.0575 -1.6538 1.8548 1.5683 2.9618 2.7413 3.7635 -2.1033 -2.9039 -1.9613 0.5572 0.0618 -0.6127 1.443 -0.401 1.5381 0.1423 -0.7505 0.1687 -0.0815 -0.1041 -1.4949 2.1251 1.6408 1.7533 2.3218 -0.1193 0.0401 -0.2602 1.2516 -1.1775 0.3996 0.2629 -1.1466 -0.4807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000E93C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.9374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12326174 3 18335138734653911448 12423570 1 12411154406944778584 13898156 1 17131559439231218029 14817 1 10864306494830403285 16945 1 18271544034365099235 20379382 53 18191331422565974505 20711978 78 18337403728390864877 20711985 344 17831302696813175146 21061003 4 18336274461398597418 21922407 69 17985566651964787979 23211744 41 17462261832256004361 29004967 10 18410297973521074538 369184 2 16199865072991384363 430814 3 17483151462130251521 528862 383 18268156546150372696 81228 2 17976256829494043632 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 225.25 3.4 2 1.35 0.54 1.22 0.14 -0.87 -0.47 -1.67 0.15 0.9 -0.1 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 448.71 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 4 32 34 24 13 9 36 17 39 19 40 16 15 3 5 26 29 25 20 35 14 33 27 37 23 30 18 12 38 31 11 28 8 7 21 6 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 11 0.57 2 -0.57 25 0.37 26 0.37 3 -0.66 4 -0.8 5 0.3 6 0.36 8 0.06 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 4 donor 5 3 5 7 8 9 rings 12 1 0 1 0 0 0 0 1 4