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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C64CF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.9478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 49.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16702307853669521595 11545043 162 13470416538827394307 11796584 16 18201158759001166655 12011746 2 17489593380698611117 12107183 9 17765158263329599169 12236239 1 18113898269056366409 12553582 1 18271811241360193593 12633257 1 16988010383969733475 12788726 201 17632024044115153649 12916748 109 16081085970536460669 13073987 5 18411702080609476129 13224815 77 17203608181367942249 13533116 47 18340767057425510187 13544653 18 18410580569610895489 13583140 156 18269559497623942315 14289901 80 18342741780224353504 14341114 176 13973970930230370507 15183329 4 17989205911742907921 15375358 24 17095240341119831497 15537594 2 17988924500636916655 16752209 62 18339072667167847409 17349148 13 17418372515426021967 18186145 218 17313108523193377273 18222031 100 17203602701211484889 200 152 18413108364023028065 20281475 54 18131072593263533833 20645477 70 18334010566746295802 21033650 10 15285925671892636870 23402539 116 18273217491205330245 23557571 272 17458339711018171260 23559900 14 18409447003382504520 25222932 49 18128252488052641159 3004659 81 18334290929431893882 312423 11 18200319801400410792 3286 77 15913607263464660713 34797466 226 17313110765308724127 34934 24 18341046419035367392 351380 180 9367351435555883399 351380 3 17489588991505681311 4340502 62 18410850001699605834 46194498 28 17749390438006652447 465052 167 17704076213176668327 5283173 99 18261385607956178565 59755656 215 18335708234917866286 7164475 11 18267019462302172144 960060 61 18341607105678076293 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.06 11.7 2.38 1.61 5.56 1.08 0.09 0.67 -2.79 -2.19 0.26 0.61 0.03 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 911.935 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 134 105 91 161 170 89 103 11 187 208 157 2 93 58 106 46 136 62 101 74 88 26 189 73 131 24 212 217 154 69 178 209 8 214 81 50 21 13 51 33 202 32 116 90 158 174 175 86 142 108 171 99 125 12 194 111 60 180 61 87 104 185 146 155 78 85 196 98 130 166 150 84 177 172 137 168 64 129 7 118 14 16 220 128 186 5 97 188 218 148 42 205 211 197 169 110 37 54 139 145 149 30 59 122 179 216 192 25 138 132 107 163 176 213 55 195 124 82 83 20 215 23 113 66 22 156 190 100 126 27 182 127 63 210 181 71 40 6 119 75 31 159 123 41 191 68 39 9 18 121 152 19 52 193 221 53 49 77 47 162 48 165 28 167 135 102 117 67 183 199 92 65 43 144 57 173 207 114 10 4 143 45 164 147 95 34 203 112 120 3 15 200 80 160 184 70 153 204 94 76 109 29 219 17 79 44 151 36 140 201 35 141 38 133 56 72 206 96 115 198 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.45 10 0.44 11 0.36 12 0.58 13 0.28 14 0.23 15 -0.08 17 0.28 18 0.66 19 -0.08 2 0.54 20 -0.08 3 -0.58 4 -0.57 49 0.4 5 -0.68 50 0.5 6 -0.65 7 -0.57 8 -0.59 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 18 anion 4 15 21 22 23 hydrophobe 4 8 9 10 12 rings 7 1 8 9 10 11 12 14 rings 23 5 3 2 0 0 0 0 1 2