53456120 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 8 8 8 7 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 1 1 1 1 4 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 15 24 16 7 10 11 26 9 12 39 13 16 41 8 27 28 9 29 30 31 32 33 34 35 36 37 38 13 14 15 40 18 17 19 20 21 42 22 43 23 44 24 45 25 46 25 47 48 49 2 1 1 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 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 13 6 12 14 15 40 3 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 0.3023 2.2742 -2.1434 5.0021 0.7161 -1.8702 3.557 2.9356 1.4348 5.7254 5.6918 0.2001 -0.5278 0.1908 1.6324 -2.5987 -4.0433 2.5136 -4.9592 -4.483 3.7781 -6.3149 -5.8386 3.5795 -6.7545 5.0816 3.1117 3.456 3.1239 3.3683 1.0395 1.233 6.8003 5.4504 5.4728 5.1567 6.7189 5.6682 0.5833 -0.3056 -2.3305 2.2821 -4.6365 -3.8019 4.7173 -7.0283 -6.1807 4.2295 -7.8098 0.2756 -1.6375 1.3173 1.3679 1.1212 -0.8205 1.6331 2.0487 2.2934 2.5388 0.9061 0.1931 -0.9449 -2.0345 -2.212 0.3092 0.269 -2.9401 1.0183 -0.5172 -2.8045 0.9815 -0.5541 -2.003 0.1952 0.5875 0.7076 2.4198 1.2811 2.9861 2.6309 3.0784 2.3437 2.6088 3.4458 0.0296 0.6327 1.7222 0.975 -2.8561 -1.6275 -3.5003 1.6335 -1.0892 -3.2351 1.5644 -1.1599 -1.6187 0.1678 2.0313 1.113 0.8054 -0.6724 -0.0858 -0.0683 -0.8766 0.4507 0.3325 -0.053 -1.9329 0.809 0.159 -0.1649 0.0619 0.2709 -0.0756 -0.7032 0.6629 -1.1404 -0.0823 0.3364 -1.467 1.018 -0.7285 -0.0062 -1.2563 -1.6328 1.2113 0.8151 1.297 -0.4042 -0.1125 1.0017 -0.6086 -2.3078 -1.6777 -2.6597 -1.0826 -0.678 -0.4786 -1.5984 1.4987 -1.7632 -0.3979 0.9116 -2.3011 1.7903 -0.9839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FACF800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.3041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18059862723287110406 11135609 187 18339923813495645640 11578080 2 17241346753539190458 12166972 35 18197776609852925074 12597179 24 17967818287940399898 12788726 201 17560811983288261601 12838862 33 18337943581044507020 13257819 101 17022892506298585700 13533116 47 18341891870520698985 13782708 43 12823297888295456445 14117953 113 18334863861923708924 14681490 219 18341899567113286060 14931854 50 18269015171239496028 15081414 286 18186239524315497349 15183329 4 18342742922411633197 15219462 58 16734398075890344937 15238133 3 17131553822205305873 1577012 14 18201719536428980169 15961568 22 17530962488556467437 1813 80 18196649592748001219 18222031 100 18268987579357223203 20554085 129 18058155289324928736 20612939 158 18410290281645935063 21781055 127 16127829461545539451 22393880 68 18059008522420289095 23522609 53 17845391993762986913 23559900 14 18341881966843559955 25147074 1 18058740104608505689 266924 1 18059585646029830449 3411729 13 18260265265762689080 46194498 28 18336540509079692919 504579 68 18059842996813185965 513532 50 17489863860991391672 56616090 163 18260553367388796586 59755656 215 18408605872223102037 6669772 16 17749103400530751250 67856867 119 18201425987792525737 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 481.94 15.17 3.1 1.29 15.11 1.17 -0.13 -6.05 -5.65 -6.01 0.04 -0.41 -0.05 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1003.806 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 62 23 61 84 102 71 70 76 68 29 98 50 37 93 59 105 46 75 110 13 86 42 80 85 90 106 87 58 11 14 55 41 56 66 35 97 36 12 17 48 77 40 89 69 88 67 109 52 60 96 15 83 72 111 82 79 65 57 34 104 100 101 91 2 33 22 78 30 49 31 24 44 103 4 63 8 73 94 32 47 20 43 5 51 53 99 92 108 95 7 21 26 54 3 64 39 6 9 74 45 28 27 81 18 19 107 38 16 10 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.5 11 0.5 12 0.62 13 0.12 14 -0.11 15 0.09 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 0.45 3 -0.57 39 0.37 4 -0.96 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.54 7 0.5 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 2 15 18 21 24 rings 6 17 19 20 22 23 25 rings 25 0 0 0 1 0 1 0 1 4