51687199 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 54 55 56 57 58 59 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 25 25 26 26 27 27 27 28 28 28 29 29 29 22 27 24 28 25 29 10 11 12 13 14 17 8 16 21 9 16 9 13 30 31 14 32 33 15 16 34 35 36 37 38 18 19 20 39 40 22 41 23 42 26 43 25 44 45 24 24 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 15 16 34 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 54 55 56 57 58 59 -3.6395 -4.7045 1.3273 1.1136 3.7826 -0.7076 -0.135 -0.8396 -0.4884 1.4041 2.2995 -0.0227 2.5967 3.4916 -1.2779 -0.278 4.9179 -1.8941 -1.8127 5.535 -1.0051 -3.0454 -2.964 -3.5804 0.1078 5.6388 -3.0289 -5.1866 2.3953 1.6139 0.5595 2.1517 2.5694 0.2645 2.329 2.7906 4.3614 3.2864 4.6417 5.7098 -1.4341 -1.3426 5.928 -1.9415 -1.1857 -3.3224 -0.1565 0.235 5.2667 6.1009 -2.022 -3.0445 -3.6323 -5.4913 -4.4659 -6.0845 3.3019 2.5647 2.1851 -2.2552 -2.5319 3.518 -0.2302 -1.3064 2.9669 1.8114 3.8051 3.0929 -1.3128 0.6132 0.568 -2.1494 -0.2233 -0.2648 1.7553 -2.1052 -0.8895 -0.4028 -2.8807 3.3947 -1.6521 -1.1656 -1.7902 4.2495 -4.2145 -2.0636 -2.6228 4.286 -0.9147 -2.0044 1.384 1.1277 0.9821 -2.6723 -2.9153 0.4398 -0.6242 -2.7535 -1.4423 -0.7552 0.0748 -2.3179 3.963 2.5164 -1.2294 4.5266 5.1666 -4.8239 -4.7173 -2.4937 -1.0107 -2.6115 -1.6443 -3.1241 -3.2491 3.6752 5.1827 4.5633 1.6444 -0.9079 -1.5577 0.3595 0.0824 0.3809 2.1245 1.4184 2.482 -0.5886 0.5525 -0.0963 -0.1128 1.0297 -0.3109 0.8203 0.5399 0.7734 -1.5917 -0.5829 -0.9611 0.577 -1.7881 -0.7039 -1.5574 -0.6023 2.9191 -2.2473 -2.0948 -1.591 -0.6803 1.3144 -0.3802 -1.0733 0.8158 -0.873 1.1141 2.0317 1.3819 0.9137 1.7462 -2.4472 -1.4262 -0.9254 -1.5839 -2.8097 -2.5844 -0.9695 0.2137 -1.4448 2.9534 3.2207 3.6504 -2.6338 -2.9025 -2.2248 -2.0736 -1.4909 -3.1322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0314AF1F00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.0714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17036717980381485249 11488393 25 17753333359328216008 11578080 2 13052344954721074196 11991303 11 17905610999452997156 12160290 23 17979938019940017991 12788726 201 18122051014775056819 13681431 1 18264201581424545233 13911987 19 17902523910716990100 14508225 48 18335695018760054318 14856354 85 16450431563039432090 15131766 46 14689143904989305914 15463212 79 17539118459699773344 1813 80 18272098222416730870 18915476 22 17755304813984045871 20101258 96 18262534584784871952 21033648 144 17910380694849907142 23526113 38 17969771050898570283 23559900 14 17972858527126438415 283562 15 18340478959641176746 3729539 64 17683265898917878804 4409770 3 18055065463696922061 46194498 28 17898268736076456631 59755656 520 17480856429392185344 613672 6 18261384577090187890 70251023 43 18343010082568561298 81228 2 18266181625856822329 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 549.31 9.38 6.34 2.31 8.95 7.02 0.8 -16.85 -2.85 1.7 -2.2 -2.4 0.6 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1135.911 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 5 8 28 15 23 26 13 32 30 17 9 24 21 22 29 20 14 19 31 25 12 10 18 11 27 6 3 16 4 7 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 -0.14 16 0.01 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.29 21 0.26 22 0.08 23 -0.15 24 0.08 25 0.28 26 -0.3 27 0.28 28 0.28 29 0.28 3 -0.56 4 -0.81 41 0.15 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 6 0.31 7 -0.34 8 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 16 cation 5 6 7 8 9 16 rings 6 15 18 19 22 23 24 rings 6 4 5 10 11 13 14 rings 29 1 1 0 0 0 0 0 1 1