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1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 16 17 18 21 47 1 1 17 6 16 19 48 1 1 20 12 27 26 53 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1.2748 3.7607 -9.9737 -10.8201 -10.3362 2.8612 2.4493 5.8789 2.6583 4.7582 -3.4347 4.3417 4.5542 -2.3651 -4.6153 5.0874 3.6765 5.0496 3.7366 5.0927 5.84 3.0191 2.2287 1.5813 1.2314 5.2187 4.4204 5.6235 -0.095 0.6178 3.0598 -1.0504 -0.6956 1.7749 3.7925 1.2229 3.2406 1.9558 -3.4736 -5.9227 -6.1927 -6.9416 -7.4815 -8.2304 -8.5004 -9.8787 5.681 3.2432 4.6257 6.0732 2.7321 4.1097 6.1027 5.2937 6.8244 6.0134 1.6948 2.8352 5.8322 4.2661 3.4326 4.3185 5.0387 6.3623 6.1624 5.2029 -0.3828 0.8809 -1.3774 5.9679 1.1862 4.7956 -2.5488 0.2208 3.8233 -4.4981 -5.46 -6.7446 -7.6723 -9.0179 7.6928 2.1791 1.7568 -0.2412 0.597 -1.0522 -3.7726 -5.1773 1.2847 2.4512 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-1.2926 0.0633 -1.4167 -0.1919 -2.3377 -1.6234 1.936 0.085 1.344 0.0188 -0.5745 0.6839 0.4089 -0.814 1.0929 -0.6391 1.2617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A27B3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.6889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18198623435506472400 11456790 92 18188774933994451699 11621639 336 18411984633402607768 11966995 178 18202012044754265581 12522641 24 18334011675117117611 13008946 282 18336253596204665697 13560911 43 18341334418109793969 13944108 23 18270125755040474140 15264996 151 18335701594181690232 15439362 3 18054232308835542508 15448158 71 17912351328128565756 16096371 109 18263078980326704053 16758388 162 18336261259202340539 19053607 189 17769087183242894496 19302320 297 18342174475348101903 20580484 21 18412830192599582133 21133410 230 18272364241161526792 21362035 124 18120093871029949556 4408954 64 17970885801328769952 5109719 28 18196664106175295417 6609424 69 18129371597916245452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 875.42 25.25 9.38 1.92 104.8 18.31 -0.37 -3.77 -7.28 -20.64 -2.85 -3.39 -1.41 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1839.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 497.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 143 214 158 33 182 242 117 234 178 112 142 246 100 139 232 128 46 62 248 147 171 217 97 169 258 186 204 233 99 188 78 105 243 257 219 148 137 185 80 113 253 59 102 167 223 203 165 104 256 68 174 94 247 34 236 176 146 200 249 116 218 164 67 237 110 93 163 53 244 48 198 65 213 190 168 192 224 211 52 221 199 76 216 36 225 91 239 231 240 119 202 37 230 255 153 60 180 209 84 56 129 241 135 27 18 95 124 154 122 208 172 61 26 181 245 81 70 161 189 215 132 238 140 229 157 179 155 126 130 127 108 197 85 173 109 106 187 138 77 170 40 220 212 107 20 63 150 51 98 92 35 141 83 207 175 149 79 191 159 30 123 121 235 201 21 96 22 206 103 162 195 120 71 166 111 69 196 227 47 134 118 133 90 41 17 131 38 184 42 145 152 12 183 228 54 151 75 210 89 57 64 14 160 82 87 252 222 88 50 156 205 177 125 24 55 101 251 114 23 226 45 16 10 44 193 73 49 31 86 43 5 136 19 144 13 250 15 66 39 254 9 3 6 8 58 74 28 4 25 29 72 194 32 7 115 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.18 10 -0.65 11 -0.57 12 -0.66 13 -0.85 14 -0.55 15 -0.55 17 0.28 18 0.3 19 0.36 2 1.45 20 0.3 22 0.57 23 0.2 24 0.08 25 -0.14 26 0.28 28 0.36 29 -0.15 3 -0.34 30 -0.15 31 -0.01 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.69 4 -0.34 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.14 46 1.16 5 -0.34 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.4 71 0.15 72 0.15 73 0.37 74 0.15 75 0.15 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 11 acceptor 1 14 donor 1 15 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 24 25 29 30 32 33 rings 6 31 34 35 36 37 38 rings 6 40 41 42 43 44 45 rings 46 3 3 0 0 0 0 0 1 6