59094909 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 49 50 51 52 53 16 8 8 8 8 7 7 6 6 6 6 6 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 1 6 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 22 23 24 25 25 26 27 27 29 29 9 11 28 52 28 30 53 30 8 9 10 12 13 27 11 14 15 18 31 32 17 22 28 33 20 21 25 34 19 35 19 23 24 26 36 37 38 39 40 23 41 24 42 43 44 45 46 47 26 48 49 29 50 30 51 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 12 7 22 28 33 3 1 15 9 35 19 16 40 3 1 27 7 50 29 30 51 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 44 45 46 47 48 49 50 51 52 53 -4.1777 7.1624 5.5881 2.8356 3.3722 -4.3931 4.5084 -5.6896 -3.4756 -4.0622 -5.7725 5.325 3.1151 -6.8453 -2.087 0.3591 -7.0114 -4.3235 -1.0968 2.2466 2.6057 6.3393 0.8686 1.2277 -8.0832 -8.1635 5.1447 6.0287 4.8271 3.6272 -4.6625 -3.0276 4.7001 -6.8175 -1.7693 -7.0823 -5.3679 -4.0733 -3.7083 -1.3859 2.6286 3.2661 7.1348 6.8237 5.8595 0.2292 0.8483 -8.9937 -9.1371 6.0884 5.4498 7.5781 2.0184 0.0964 2.557 1.8212 -3.4211 -2.6179 0.1796 0.1217 0.244 0.0986 0.1994 0.2099 1.2724 0.2141 0.335 0.0213 0.3966 0.2652 -1.1449 0.493 0.0825 0.437 0.8464 0.1738 0.5284 0.3905 0.3561 -0.9863 1.8827 -2.2838 -2.7686 0.9746 0.5086 2.0718 0.3704 -0.494 0.2389 -1.4554 -1.0971 -1.9252 0.9954 -0.0817 0.533 0.2172 1.718 0.2853 0.0853 0.6989 0.4628 0.4008 -0.7447 -3.0319 2.9614 -3.7623 1.7214 -0.4528 -1.9077 -0.61 1.4558 -0.776 0.0033 -0.3181 0.1627 -2.1855 1.0684 0.4249 0.2012 -1.1069 -0.0426 0.5926 1.7222 -2.8473 0.7994 -0.8825 1.4804 1.4729 -0.6867 1.6761 -0.4589 0.933 -0.5095 -0.7653 -0.4376 0.2732 -2.6782 -2.3628 0.8446 -2.1908 -0.9444 2.8048 -2.7598 -3.9116 -2.3873 1.7207 -1.8869 2.3382 1.0571 1.928 2.2826 -1.56 2.6807 -1.0481 1.4145 -0.9916 -0.9167 -1.2439 -0.1879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385B77D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.931 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16950282944206581624 10299344 5 17703792513797236017 11181472 205 18057615274433739537 11315181 36 13470408903272146043 11719270 70 14562526280121735376 11796584 16 16630239298600767279 12236239 1 17632577137239637483 12516196 113 17676207970422304845 13150687 139 18271258196735480830 13533116 47 18201156559645491322 13835254 42 18335702676740620756 14118638 360 18342743974931971433 14251764 18 17489587862098087321 14840074 17 18201718444842240031 15183329 4 16988844969451458481 15276724 80 18343022173186641385 15352257 5 18335143086021005859 15419008 47 17312817199746803733 15537594 2 18060697295166268375 1577012 14 17561365063649227849 18608769 82 16081087117398457673 20157964 124 18334297565588661860 220451 1 17989202655439915655 22061861 79 18187645752442515651 23081809 10 17988647359302962401 23516275 137 17559420022478851055 23522609 53 17702407137573325649 24771750 20 17462868788307899493 3004659 81 16487254387436036441 3044373 193 17167584895388150596 335352 9 16415478260539453121 34797466 226 17822014211312475204 4073 2 17773865579272446507 4093350 32 18259987076077439204 4340502 62 18410852171022256202 5109719 28 16733280030856363180 70251023 43 18127422146900228482 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 23.73 2.13 1.93 19.58 1.82 -0.51 -6.14 -2.65 -4.56 0.22 0.27 0.2 -3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1250.143 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 26 6 19 12 15 16 7 28 9 21 18 25 20 27 11 13 8 22 10 17 2 23 3 5 24 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.51 11 0.04 12 0.43 13 0.1 14 -0.15 15 -0.11 16 0.03 17 -0.15 19 -0.18 2 -0.65 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.05 28 0.66 29 -0.14 3 -0.57 30 0.71 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.5 53 0.5 6 -0.18 7 -0.57 8 0.33 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 28 anion 3 4 5 30 anion 5 1 6 8 9 11 rings 6 13 16 20 21 23 24 rings 6 8 11 14 17 25 26 rings 30 1 0 1 2 1 1 0 1 1