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0.6853 0.6945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0178B23800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18260826038306024322 10319926 262 18270388383536328202 10411042 1 18339081592452811877 10595046 47 18334580114718614278 11056379 131 18337675204594013693 11265709 11 18409731798685328921 11297750 10 18262225742746822997 11456790 92 18338530737723636403 11545043 162 18272647914233084728 12166972 35 17749671882385835557 12293681 160 11963379752685295767 12516196 113 18338796818614456087 12760667 363 18408602595933188199 12788726 201 18262813954700093255 13248334 5 17834114522151606617 13540713 4 17773326629606825222 13540713 5 18263667167614348621 13631057 29 18334293154145728026 13673619 4 18059858380774123002 13782708 43 17988927743358441166 14068700 675 18186801400173107941 14117953 113 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17822019679723533348 2747138 104 18411419535848655954 3004659 81 17895191151501408727 3383291 50 18262238923653658811 3418910 222 18410578422882394464 3627633 1 18410292489349634069 3886686 26 17763187942687858430 4015057 19 14418142819951201638 4073 2 18267869389728754598 4144715 1 17984429534141223884 5028188 123 18262808351118602902 5104073 3 18199741454522269618 57527293 21 17417525955195634956 57527295 17 14996827858655738757 5969126 39 18271516546927878461 6698420 124 17554618287685799953 77188 2 18338800143083154301 9896288 288 18270120093740126155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.84 18.96 4.62 1.05 13.14 5.13 0.04 -22.85 2.3 -7.46 0.38 1.28 -0.06 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 108 92 60 111 211 196 128 98 217 232 24 233 213 177 148 56 169 142 191 183 147 33 180 136 214 203 102 81 219 229 126 206 144 74 103 64 216 89 188 215 227 121 83 82 205 117 185 141 234 58 173 168 129 182 105 94 156 49 231 181 51 68 15 195 146 45 163 133 220 230 42 125 88 190 218 152 22 235 66 176 187 210 36 122 79 9 87 28 208 123 119 101 16 194 96 120 62 76 70 160 115 170 134 8 161 109 31 153 69 23 118 155 224 150 34 145 223 222 71 212 166 50 165 132 21 184 86 178 48 110 207 84 202 200 226 104 225 113 138 85 63 44 193 39 65 237 228 221 97 179 78 38 91 59 100 167 199 164 106 130 13 209 99 55 30 186 116 29 162 35 77 127 27 54 236 26 197 174 25 46 93 157 75 3 124 18 175 189 204 114 10 57 19 143 53 41 73 137 14 172 158 149 12 112 17 5 135 171 139 107 52 201 43 32 154 140 6 151 7 131 4 72 40 198 47 192 95 61 90 80 67 2 37 11 159 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.12 10 0.27 11 0.27 14 0.28 15 0.28 16 0.54 17 0.09 19 -0.15 2 -0.08 20 0.31 21 0.36 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.56 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.62 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 8 12 13 hydrophobe 5 2 24 27 28 29 rings 6 18 20 22 23 25 26 rings 6 3 5 10 11 14 15 rings 6 7 17 18 19 20 21 rings 29 0 0 0 0 0 0 0 1 2