53362019 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 17 16 16 9 8 8 7 7 7 7 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 20 21 21 22 22 23 24 25 25 26 26 27 23 19 20 19 24 16 18 9 11 12 13 14 15 16 39 17 18 19 13 28 29 14 30 31 32 33 34 35 36 37 38 17 40 41 20 21 22 42 23 24 25 26 27 43 27 44 45 1 1 1 2 1 2 2 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 1 1 1 2 2 1 1 1 2 1 1 20 2 18 21 22 42 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 -3.5833 -2.1116 0.3944 -5.3616 1.9186 -0.7857 4.5617 7.3279 3.546 -0.0147 5.5577 5.1855 6.7003 6.3283 8.4155 2.2585 1.2984 -0.9523 -0.4572 -2.2152 -3.2799 -4.5614 -4.7879 -5.5618 -6.0152 -6.7892 -7.0158 5.0874 5.9641 5.5672 4.4401 6.3181 7.4433 6.7961 5.9223 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PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16630521843841771736 10299344 5 18040156214424853630 10591671 39 11602539814615198355 106641 1 14117795838978790439 10670039 82 13840254871337354886 10674148 151 17894909624805716737 11297750 10 14187088083711327884 11456790 92 17632029641270086323 11524674 6 17846497054246150135 11646440 116 17203894067386790480 117089 54 17244719102111043003 11991303 11 13118292493924357976 12166972 35 18334016124729590412 13540713 4 15911663224281945812 13540713 5 15070280655318623597 13668630 136 18335139761752709110 13673619 4 18408882957880438053 13685833 64 18409448098583353460 13782708 43 18269833280414588951 13911987 19 13840258204764654441 14251752 14 18334574637986497781 14251757 52 10952045650743893718 14420673 8 18408605894357379635 14767858 380 15647048265875920096 15183329 4 15502371227674723520 15188451 53 18201721735124811640 15198563 99 15140949626257996543 15348495 7 17632007679841323419 15352257 5 18334575741798861318 15419008 91 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0.87 -0.42 13.22 -1.75 -1.62 -0.57 0.65 -0.7 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1080.37 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 307.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 50 64 14 27 60 40 43 26 52 54 39 15 51 57 56 24 41 59 55 3 21 42 30 33 5 65 25 4 12 58 32 31 44 22 23 38 63 2 62 28 17 16 45 19 13 46 34 6 11 61 8 10 37 7 36 53 29 48 35 47 49 20 9 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.18 10 -0.42 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.58 2 -0.24 20 0.12 21 -0.18 22 0.03 23 0.18 24 0.19 25 -0.15 26 -0.15 27 -0.15 3 -0.38 39 0.37 4 -0.19 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.55 8 -0.81 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 5 2 10 18 19 20 rings 6 22 23 24 25 26 27 rings 6 7 8 11 12 13 14 rings 27 0 0 0 1 1 0 0 1 2