22333444 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 46 47 48 16 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 22 22 22 23 23 23 24 24 24 12 17 9 13 18 22 18 19 21 48 17 19 35 19 20 38 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 21 36 37 23 39 24 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 6 20 23 39 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 46 47 48 -0.4022 -4.3202 0.2914 -1.9652 2.323 6.1923 1.3424 3.6295 -4.7277 -3.6727 -2.2881 -2.0476 -3.1019 -6.0521 -4.9824 -1.0864 0.0159 -0.9919 2.4109 4.8909 5.5554 0.4573 6.6047 1.9245 -3.7459 -3.8713 -2.8172 -3.2908 -6.435 -5.9304 -6.813 -4.0634 -5.4228 -5.6619 1.5828 5.5192 4.6994 3.6315 4.8121 0.1031 -0.1245 6.1589 7.0979 7.3895 2.5207 2.2969 2.0883 6.6006 1.8386 1.9519 -2.5533 -2.824 2.0119 -0.0751 -0.1228 0.1101 0.6968 -0.3958 0.1212 1.4761 2.5256 0.3257 0.8425 -0.6344 0.1762 -2.0718 0.7872 0.7891 1.1061 -3.9752 2.1985 -4.3052 -0.6941 -1.2821 3.3334 2.9628 -0.6362 0.2696 1.0929 1.049 -0.0688 1.6793 -1.1096 0.1292 1.7071 -0.9039 1.4176 -4.3565 -4.4309 3.1317 2.3945 1.8917 -3.8383 -3.9118 -5.3861 0.1406 0.1449 -0.6502 0.0573 -0.2438 0.4959 -1.0439 0.2889 0.5877 -0.0623 -0.3746 -0.1609 -0.0831 -0.1435 -0.7435 1.4467 -0.0387 0.1326 -0.0873 0.4599 0.774 -0.5612 0.0189 -0.4071 0.1934 -1.4288 0.2375 -0.8251 0.8423 -0.3871 -1.8315 -0.5591 2.0043 1.8652 1.6443 0.281 1.3818 1.3404 0.5357 -1.3041 -0.9451 0.8275 -0.0498 -1.3654 0.2932 -0.5976 1.145 0.1689 -1.8997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154C80400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.855 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122059807116553693 10411042 1 17617377728610391883 107951 10 18412548747291672886 11578080 2 17606670319791316253 11963148 33 18335129943532265603 12236239 1 17749104508969870896 12592029 89 18411416168214481483 13140716 1 18196093459619588481 13257819 101 17096627865092006095 13540713 4 17971479490716698277 138480 1 17763176947534676690 13911987 19 18336535075941204573 14251757 5 18194691586609967250 14790565 3 18411140203944847608 15042514 8 18192997234691265203 15183329 4 18341615902235562564 15575132 122 18040149595975924156 15927050 60 18412824690039665855 167882 2 18265331707700727754 18785283 64 18191300481980712226 19591789 44 18267298914760314347 21236236 1 18341048639939862119 21267235 1 18340488963083816765 22849339 104 18267602371469635598 23366157 5 17900259706489056002 23402539 116 18271516580892231157 23559900 14 18129375067976163448 249057 3 18335706066344731076 266924 87 18194394503327165813 3004659 81 18409168780402691036 3298306 158 18343865507284224942 3411729 13 18261951830257584379 474229 33 18409445899670763841 5104073 3 18193000310272731345 5265222 85 18265624358677987604 5385378 56 18340494352497517003 5486654 2 18412822499927396533 59755656 215 18411980234769481919 59755656 520 18060425715941861675 6669772 16 18273219668648560406 7364860 26 18196646290171260619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 13.41 4.02 0.86 12.21 6.05 -0.1 -10.05 2.05 1.83 0.01 -0.15 -0.18 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.678 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 53 63 72 50 69 52 73 74 42 22 10 60 51 54 65 28 71 55 46 40 20 49 19 62 68 70 34 76 39 61 14 6 18 66 59 64 4 43 5 30 35 75 27 12 67 26 47 25 29 21 56 23 8 17 37 33 48 58 57 38 36 11 31 3 45 32 2 16 44 24 7 15 41 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 22 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 24 1 0 1 0 0 0 0 1 7