66900538 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 23 24 24 25 27 27 27 15 18 12 26 27 26 8 8 12 14 37 23 10 11 28 29 12 30 31 13 32 33 34 35 36 16 17 19 20 19 38 20 39 22 24 40 41 22 23 26 42 25 25 43 44 45 46 47 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 44 45 46 47 1.3454 -4.1077 2.1813 4.2722 5.1351 6.4159 -3.8936 5.3399 -6.7868 -5.9845 -8.2135 -4.5588 -8.9912 -2.5614 0.0643 -2.0515 -1.7585 2.3301 -0.7387 -0.4456 3.3477 2.3549 4.3158 3.2982 4.2909 3.3431 2.0568 -6.2709 -6.8192 -5.9345 -6.4922 -8.1863 -8.7367 -9.0625 -8.5092 -10.0072 -4.4117 -2.6664 -2.0835 -0.3468 0.1506 1.6213 3.2834 5.0387 2.1032 2.8428 1.0844 -2.7036 0.5844 2.3298 2.026 1.9027 0.9993 -0.8812 1.0508 1.212 0.2402 1.4105 0.0123 2.3804 -1.3441 -2.2578 -2.2464 -0.8985 -1.7697 -2.7034 -1.3554 0.3825 -0.5573 0.1098 -2.0424 -1.1024 1.6374 3.5841 2.1799 0.8396 0.6191 -0.7318 1.7934 0.4477 2.0102 3.3631 2.5086 -1.258 -2.6014 -0.2071 -3.4059 -1.01 -0.3455 -2.9851 -1.3293 3.433 4.2704 4.0139 0.1595 -1.1985 0.8417 1.7553 -1.8671 -0.33 0.6232 -0.9708 -0.589 0.2755 -0.0716 -0.2119 -0.9477 0.5051 0.2722 1.4387 -0.545 -0.116 1.3222 -0.6613 0.2961 0.5732 -0.6705 -1.0827 -1.36 1.0387 1.5206 -0.623 -1.6206 1.3037 0.3024 0.9551 -0.0463 -1.9753 -0.9687 -0.5614 1.4142 2.2617 -1.3095 2.0526 -1.5021 1.348 -1.6226 -2.1161 2.6032 1.1918 1.2662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FCD23A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17167868548071340863 10165383 225 18113341882024431606 11211813 74 18190172396779600053 11595378 159 15719381824553091375 12596602 18 14923953366106392957 12778500 126 17458058258170210258 13111901 137 18042387060043467309 13402501 40 18409448111136030436 13726171 33 17751370701383009076 13878862 14 18263627507890780631 13944108 23 18410014308196062628 14537116 161 18201153253122255005 14681490 219 18130784534651182273 14931854 50 18272663324169950436 15003188 100 18200029671980358403 15064981 194 18200889482290271377 15183329 4 17060341795368821393 15238133 3 18262230127744038002 15351339 4 18269551646487464841 18335252 114 18201154352301157583 20554085 129 17385721366909628361 21033648 29 18261392290576566347 21049683 118 17968082136920240299 21344244 78 17977364054614584970 21475661 188 18338230582652039170 221357 26 18200878370212942013 22289505 5 18343309175901384070 22864921 267 11675154805973774933 22956985 138 7906886813719093870 3004659 81 13758069688728758271 3918712 181 18114177511099295173 465052 167 10159692491195449347 5312510 48 18342172263714491761 53794403 172 18191307289293009837 58260988 393 15285633266118734724 58902169 19 17632285749647362837 59682541 52 17346600742375953423 7808743 9 17896325894787923638 9980921 52 12500691895504191716 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.47 19.2 3.5 1.43 41.65 1.06 -0.07 17.23 7.03 -1.71 -1.32 -1.2 0.39 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 13 84 33 58 49 76 12 5 37 62 77 48 50 14 20 80 81 59 31 87 46 74 26 34 82 30 8 38 86 57 67 3 4 43 2 36 22 61 28 73 83 45 85 71 65 68 32 69 18 40 51 55 10 47 63 56 44 52 19 6 78 72 16 27 54 70 42 41 11 66 79 17 25 15 39 75 64 23 53 35 60 7 9 29 24 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.17 10 0.06 12 0.57 14 0.12 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 0.63 27 0.28 3 -0.43 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.55 8 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 14 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings 27 0 0 0 0 0 0 0 1 3