69773945 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 8 7 7 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 15 23 6 13 10 13 9 21 29 13 20 31 7 8 9 11 10 12 14 16 15 24 18 25 17 26 17 19 27 28 19 30 32 22 33 34 35 36 37 38 39 40 41 42 43 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 -3.9882 1.0531 3.0916 -0.8515 3.12 0.3873 -1.0423 0.9994 -1.6293 2.3958 -1.8346 0.2821 2.3826 -3.0086 -3.214 3.0439 -3.8011 0.9554 2.3378 2.5091 -1.3586 3.5612 -5.3911 -1.3883 -0.798 -3.4972 4.1255 -4.8648 0.1558 0.4052 4.1237 2.8711 1.9887 1.7724 -2.0757 -0.5359 -1.8305 4.0891 4.3058 3.0984 -5.8516 -5.8341 -5.6144 -0.6311 -1.1385 0.1068 0.0467 -2.2323 0.0315 -0.1334 1.2711 -0.1244 1.2572 -0.3043 2.48 -1.0283 -0.2864 -0.4662 2.4789 -0.457 3.6861 3.6852 -3.5139 0.6662 -4.605 -0.789 -0.3133 2.5113 -0.2942 2.5055 -0.5791 -0.0069 4.622 -2.1485 4.6224 -3.5678 -3.6922 0.0213 0.8556 1.6296 -4.5957 -4.4738 -5.5887 -0.9073 0.1037 -1.6986 -2.033 -0.068 -0.385 2.5128 -0.2086 -0.0873 0.0794 -0.25 1.3448 -0.3996 -1.0557 -0.2668 -0.2201 1.4749 -0.9256 -0.5647 0.3397 -0.4334 -0.5825 -0.0431 3.6958 -0.0974 -1.8264 -2.0481 -0.1521 2.445 -0.6835 0.5128 2.4115 -0.4468 -0.3223 -0.7131 0.9202 -0.835 4.2131 4.3931 3.4756 -1.057 0.6952 0.0284 -2.8128 -1.372 -1.2585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428AA7900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193833739301212150 10693767 8 18202003248703955558 11578080 2 17629451182310860937 11582403 64 16957273746731573757 11640471 11 17557180373216693353 11725454 13 17316175198462087933 12236239 1 17702956940662968869 12363563 72 18045506318127049938 12553582 1 18265912258704564630 12730499 353 18189896611863734503 12788726 201 17324918158159235530 13009979 54 17775293711617175683 13134695 92 18335703810452627174 13140716 1 18195534907628009208 13911987 19 18189071922619454156 14844126 61 17398669000600239610 15042514 8 17400088474258173158 15842332 3 17988658384367946987 16945 1 18337959007517189676 17138139 8 17125621123048640559 17539 30 17689144618018031174 1813 80 18128548058879798222 18219364 16 17901963150616627536 18915476 22 18262523718306648839 20101258 96 17904499406820942190 20505436 4 17340737107010540009 20645477 70 18261946435841769239 2255824 54 18340493360697629606 23419403 2 13705912138282380467 23526113 38 18113610145227629935 23559900 14 18336820987149327730 23598288 3 17109355626985361246 23598291 2 18059871553048442660 23728640 28 16895111319352281458 238 59 18262798613061055260 266924 78 18193018099262269091 3380486 145 17980771441696921992 495365 180 18120923164652692925 57527295 17 17678168292175049315 59025328 239 18197473186991555870 59682541 52 18265593486642910439 621550 5 16448466881098199899 633830 44 17840339870281262884 70251023 43 18192145997363025754 77492 1 17774736345358252265 81228 2 17755580439379057064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 7.34 4.46 2.08 6.86 1.75 2.34 3.99 -3.71 -8.75 -0.99 3.05 -0.23 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.752 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 8 13 12 17 15 18 16 11 10 5 9 3 4 1 7 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.31 11 -0.15 12 -0.15 13 0.72 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.37 21 0.37 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.62 30 0.15 31 0.4 32 0.15 4 -0.87 5 -0.87 6 0.31 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 4 2 3 5 13 cation 6 2 3 6 8 10 13 rings 6 7 9 11 14 15 17 rings 6 8 10 12 16 18 19 rings 23 0 0 0 0 0 0 0 1 17