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18130221554811980376 1361 4 18411981373316038990 13782708 43 17917142918403594367 14118638 360 18338795723123482646 15001296 14 18336543829179180626 15183329 4 17560798801416853785 15230672 131 18190457160714770147 15352257 5 18341895211905242778 1577012 14 18114178662197671352 15876981 60 18113901615253323981 19958102 18 18191578653810983493 21279426 13 18340487776839269822 21599406 157 18113614599377975894 23081809 10 17967805085469472448 23559900 14 18272359871961884497 24771293 8 17894911893187116612 25222932 49 18129944602451605166 25269216 80 17749968754768034955 3004659 81 18340769235606574744 335507 130 18187373172184683160 4073 2 18335422387200335114 4435113 14 18342187660639991590 4874694 18 18339631283420249296 50009960 94 18191000375863640074 513202 73 18339081601175212891 6086070 43 16988834004157430585 6698420 124 18199194988822421257 99344 41 18408882941174796166 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 657.42 23.05 4.81 1.28 14.85 3.29 0.13 -2.38 2.35 -4.5 0.38 0.22 0.26 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1415.62 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 360 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 112 137 72 79 92 6 109 93 122 147 80 145 153 123 95 136 57 73 67 163 94 126 89 76 71 59 34 135 107 50 58 162 47 78 110 64 129 104 42 96 99 139 90 36 115 155 26 157 152 11 133 9 37 117 132 125 85 127 23 98 146 148 38 134 128 60 69 141 138 74 156 21 143 82 100 124 27 22 10 164 118 87 81 88 15 113 56 160 61 91 131 86 25 140 97 116 35 101 45 142 149 106 111 52 105 159 28 114 39 48 84 46 51 5 150 63 18 120 158 151 154 103 66 75 55 62 119 32 53 20 54 102 19 77 83 68 65 41 144 121 12 130 40 43 14 70 108 44 8 30 7 31 17 16 161 33 13 24 4 29 49 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 0.56 13 0.7 14 -0.14 15 -0.14 16 -0.14 17 0.28 18 0.28 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.81 5 0.27 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 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 cation 1 4 cation 5 1 2 13 17 18 rings 6 14 19 21 25 27 31 rings 6 15 20 22 26 28 32 rings 6 16 23 24 29 30 33 rings 6 3 4 5 6 7 8 rings 33 0 0 0 0 0 0 0 1 1