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-1.9626 2.2501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BDBF000000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.7709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334576799135931881 10299344 5 12829208863075152080 10554248 39 18131355220146249740 10835480 77 18341889740771165320 11135926 11 18260538992576777678 11315181 36 16559029402716863185 11475781 23 18060426789747269084 12236239 1 18410012182782719954 12616971 3 16877949372976630494 13782708 43 9006794081276696820 14849402 71 14563399331399168726 14856354 85 14924234832503829547 15021287 119 17240484744743618260 15142383 8 18413106152927033208 15183329 4 16660357104551514586 15799311 1 13551193260595975328 17093844 174 18342736342521521522 18927931 339 11600010972600245495 20281389 69 18408045121345371825 20511986 3 17917704713121595806 20621476 66 18410296895616275329 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999808 66 8718823206590151545 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.6 21.48 2.37 1.49 29.34 0.09 0.52 -9.69 -2.34 -2.66 -0.17 -2.18 0.19 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1075.499 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 3 9 191 109 36 91 196 78 74 30 149 132 40 107 135 38 172 209 63 199 89 202 56 174 119 146 133 24 120 108 93 162 103 113 105 141 33 194 208 200 204 99 160 128 125 98 115 201 61 94 163 126 69 140 52 155 182 68 62 148 34 60 143 95 29 97 187 147 14 131 76 80 117 167 195 112 48 175 13 15 21 151 121 166 25 154 77 116 134 165 181 150 82 178 28 183 79 114 88 53 16 159 153 70 139 123 157 184 96 110 83 18 144 57 118 92 185 158 142 67 156 171 198 51 129 49 197 37 122 26 169 179 85 205 152 130 31 41 71 170 136 161 189 64 4 127 42 73 145 164 101 46 180 27 17 203 186 66 43 11 39 8 168 138 81 22 193 84 106 6 100 102 207 54 23 12 72 176 2 45 7 35 59 177 86 10 19 87 104 58 206 55 1 65 75 190 192 137 44 188 20 90 50 32 47 124 111 173 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.11 10 0.3 13 0.36 14 0.36 19 0.57 2 1.45 22 -0.01 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.19 4 -0.57 46 0.37 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.85 8 -0.73 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 22 23 24 25 26 27 rings 6 7 9 11 12 13 14 rings 7 10 15 16 17 18 20 21 rings 27 0 0 0 0 0 0 0 1 2