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1.4608 3.1788 1.158 0.8845 0.4922 1.4131 1.0758 -0.8327 -0.3925 -1.8033 1.2467 0.1577 1.2189 -3.219 1.5505 0.4685 2.1441 3.3963 3.7145 3.6591 1.4268 -2.3586 -2.2229 -4.1207 -0.7339 1.873 1.2796 -0.699 0.3128 0.4623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DD6ED00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.0429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.178 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14189567525000911424 11370993 144 18260546719354221400 11552529 35 18190741036604170514 11578080 2 17558023651933765747 11582403 64 17754984572479593583 11640471 11 16988565649931216879 12633257 1 17967819348765562656 12714826 92 15141224568973998630 12892183 10 18118128202179116936 13004483 165 17624126505248417559 13140716 1 18260543463784906216 13224815 77 17968933214801652804 133893 2 16699519388870411415 13583140 156 18187917448026398864 14856354 85 17604436327196927858 15064986 96 18130234761689157542 15238133 3 18263093145150341540 17492 54 15410604836269458785 17974551 9 17969234506124757392 17980427 23 18337113457790715245 1813 80 13984670243362420538 20600515 1 17822584827819437013 21033648 29 17774713238734666672 21403212 168 18116141195710718209 21475661 188 18050854321146354145 21857420 4 12950897088792790168 22393880 68 11167679663480195864 23419403 2 17691974756310003286 23559900 14 18044685038385046127 3459 110 18041276681583156440 3493558 16 16336671601039576648 35225 105 17272862153878454870 392239 28 17894628106588988057 394222 165 17130710457583917759 469060 322 16830915812925403608 474 4 17988359265317346661 484985 159 17096901729175996210 5104073 3 18116415112061946672 5265222 85 17023761005096125946 56638632 33 15003860072770024443 57527358 35 17343509904111845233 7970288 3 12973894705696121112 9981440 41 18060422400058408491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 605.48 9 3.38 2.73 6.54 1.58 -0.26 -6.79 -4.93 -0.44 1.16 -1.83 1.68 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1329.516 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 4 5 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.09 10 -0.81 11 -0.8 13 0.28 14 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.14 2 -0.38 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 -0.15 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.15 47 0.45 48 0.1 49 0.1 5 -0.53 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 14 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings 32 5 5 0 0 0 0 0 1 420