1021 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 14 15 29 16 30 15 16 9 11 22 13 27 28 8 9 12 10 11 13 14 17 18 19 15 20 21 23 24 16 25 26 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1.3739 -4.6648 1.4626 -4.2731 1.5954 3.5961 0.944 -0.1383 2.0177 -1.53 0.2683 0.949 3.4125 -2.4488 1.3003 -3.8647 -1.9724 -1.4895 -0.2495 -0.0331 1.6807 2.1711 3.7271 4.0872 -2.0459 -2.4965 4.5728 3.0572 1.5823 -5.5874 -3.4792 0.6043 -2.1978 -0.6493 2.0628 1.5117 0.1432 0.7382 0.9895 0.1784 1.9143 -1.1376 0.8913 0.6248 -2.2986 0.1038 0.482 -0.9176 2.6638 -1.3352 -1.1073 2.8462 -0.157 1.3835 0.2797 1.7203 1.4191 0.9944 -4.2252 0.2813 0.547 1.2924 -1.3269 -0.5584 -0.8572 1.675 0.0498 -0.6118 -0.1171 -0.7034 -1.1655 0.7869 0.3544 0.4377 -0.1173 0.3143 -1.662 -0.7373 -1.7477 1.2294 1.602 -1.1343 0.4069 -0.3558 1.3968 0.4599 1.9521 2.3691 -0.0548 1.2104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.937 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18187080689064491484 10980938 120 18409730655701834309 12346645 6 18410856555503091053 12553582 1 18048039571453132855 13380535 76 18261673782907316899 14178342 30 18337956791756988323 14251717 144 18334855043563837671 14252887 29 18187934945527873793 15207287 21 17676480683364765657 15279307 12 18271242828556979647 15502708 68 18411412917050507124 15527383 91 18195536895728440387 15906896 17 17764873880713055774 161256 15 18264210201555497948 16945 1 17895177944439887852 201361 129 18059859436940588313 20233049 118 12103571865961391120 20279233 1 17312820485886348707 20511035 2 17317058153359404236 20645477 70 18260258621775498767 20871998 22 18116998788640866117 23557571 272 16951396625126315469 2748010 2 17972585607012405636 276578 36 18202005442640594564 3250762 1 17830718873371806700 3421961 26 18191591852488018563 465052 167 17530966920682673744 581208 293 18408042926833309397 7364860 26 18201162052808188983 81228 2 17460878376193451357 81539 233 18333169483321462014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.83 6.55 2.71 1.2 8.19 2.56 0.13 -1.53 2.67 -2.59 -0.33 -0.26 -0.23 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 606.912 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 39 36 27 7 5 29 44 34 26 38 48 37 50 15 40 28 23 45 8 35 24 33 31 54 2 52 43 16 42 25 22 53 14 12 32 55 3 49 6 47 18 20 56 46 13 41 19 9 21 10 57 17 4 11 58 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 0.18 11 -0.3 12 0.24 13 0.45 14 0.06 15 0.66 16 0.66 19 0.15 2 -0.65 22 0.27 27 0.36 28 0.36 29 0.5 3 -0.57 30 0.5 4 -0.57 5 0.03 6 -0.99 7 -0.18 8 -0.18 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 3 15 anion 3 2 4 16 anion 5 5 7 8 9 11 rings 16 0 0 0 0 0 0 0 1 1