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18058712728334271996 14856354 85 17541629757855244858 14955137 171 18413671305550123160 15320294 125 17099443589769066641 15324884 4 17915740868978652373 15420108 30 17480867858168096487 19611394 137 18408884019185279290 21033648 29 17487876948500616761 21049683 118 12648996051087904366 21703447 108 18043237149607512433 22182313 1 17769639911342761660 22440779 20 17126522383238664872 2260408 40 17560257859070464571 23559900 14 17827646842015439159 24893989 43 17326645959801698363 25222932 49 18261390095980315858 25223398 141 17168970224447043927 469060 322 17338381858926241460 57527452 28 17024589989381068850 613672 6 18341044108728298405 6823239 73 18340221699584299855 7288768 16 15189308437360473194 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 731.58 10.67 5.52 3.33 15.1 4.06 0.41 -8.32 -5.82 1.1 0.24 -4.08 -3.95 3.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1637.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 109 113 138 131 96 37 61 136 77 33 89 92 41 118 127 137 63 90 126 95 79 24 130 76 104 123 59 48 140 13 112 56 68 88 21 84 72 74 124 94 87 91 62 120 102 103 141 43 93 8 119 98 20 45 111 70 47 67 78 53 28 108 57 106 27 71 10 144 100 31 143 116 18 23 36 32 11 105 117 134 50 97 80 129 5 6 101 73 54 122 60 86 51 128 9 40 65 12 19 3 132 29 82 125 25 145 2 15 114 39 49 110 135 55 121 139 115 107 133 64 16 83 26 4 46 81 58 42 34 52 7 142 44 99 35 38 69 22 30 85 75 14 17 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.19 10 0.54 11 0.08 12 -0.05 13 -0.15 14 -0.24 16 0.05 17 -0.15 18 -0.14 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.81 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.1 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.19 60 0.15 61 0.15 62 0.15 63 0.5 7 -0.2 8 -0.2 9 0.38 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 24 anion 5 5 12 13 14 15 rings 6 11 16 17 20 23 25 rings 6 13 15 21 22 26 27 rings 6 18 28 29 32 33 36 rings 6 19 30 31 34 35 37 rings 37 1 0 1 0 0 0 0 1 1