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ncbi.nlm.nih.gov 2019.06.18 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16487249976989659930 10165383 225 9151175350427678080 10299344 5 18040436581299995208 10369192 42 7997966869006982160 10533779 47 15410625752797328246 106641 1 13830131706899187463 10670039 82 16877937218836770613 11135609 127 16588596438893340708 11386260 185 16660367016950867636 11408170 108 17918000425598804406 11456790 92 17346045558530564355 11607047 74 18339083822037529604 11638347 137 17132116831697632878 12089408 11 18335706026518926172 12498461 61 17988917882134810359 12592606 108 18335419062658128091 13553643 46 14333135170237206923 14068700 675 18412829079459280289 14344974 52 13551481392423730495 15065858 18 17917705786198450273 15183329 4 17022900146755384417 15188451 53 17989489623695732824 15198563 99 15502649348229567414 15247644 1 18186239528352430747 15461852 350 14490477513290977179 15510794 2 17632297852458903551 15690457 1 18272086101992582278 15706992 2 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PubChem ncbi.nlm.nih.gov 2019.06.18 1254.072 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 16 97 8 153 96 167 164 121 188 64 86 114 181 107 104 148 140 5 144 119 20 191 135 131 4 9 138 202 183 173 201 203 175 42 129 74 15 76 88 136 63 56 19 102 66 35 190 101 109 60 174 37 111 171 40 180 57 7 145 112 113 59 87 73 178 200 2 39 28 11 62 165 133 110 17 187 95 94 143 106 27 103 44 43 155 157 198 196 185 139 170 120 3 177 82 172 79 122 132 29 193 169 50 194 69 92 150 195 71 12 151 149 123 89 6 159 36 186 38 117 84 13 91 179 25 152 182 67 47 189 147 61 22 154 54 55 30 26 146 163 116 98 168 90 184 83 70 52 126 34 14 118 18 156 58 78 49 23 204 51 115 161 80 68 21 81 142 192 128 85 45 75 24 31 65 33 105 10 141 53 166 48 197 199 124 176 108 127 32 93 99 162 72 137 125 77 134 130 158 160 41 100 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.08 10 -0.57 11 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