7309201 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 31 10 28 16 27 31 21 8 16 36 15 21 42 8 9 32 33 34 35 10 12 19 14 17 24 22 37 17 18 21 20 25 16 26 38 20 39 23 41 40 23 43 44 45 46 47 48 49 50 27 51 29 52 53 54 30 55 31 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 15 6 16 26 27 51 1 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 -2.0974 -0.5792 3.6237 -0.8892 -1.3368 1.1716 -3.7033 -2.6788 -3.7885 -2.9808 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1.4611 0.2134 -1.5679 -0.5075 0.7135 -1.0706 0.8663 -2.3137 -1.9633 1.922 -0.3036 -1.0805 0.4273 1.0352 2.2359 1.9835 0.846 -0.3619 -0.8572 -0.5189 2.3881 3.6783 3.5809 0.4989 1.2918 0.9007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F879100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17687731753992674175 10439779 11 18341623572751955397 10930396 42 18046315601898114842 12156800 1 11309196829485121384 12160290 23 17109067537284254628 12166972 35 18271800229470851723 12788726 201 17826794733578485042 12977781 61 17606410006187557987 14068700 675 18130495341607112601 14784336 7 16470904945979137990 14790565 3 17975418233182848140 15463212 79 17476641348403410649 15840311 113 16623510026511780633 16993438 75 17761485890545895864 17980427 23 17988364759071251939 19319366 153 17548695635200742679 20600515 1 18200041611968361791 20739085 24 18044926025280069900 2132832 1 18128234857217289255 23559900 14 18408880767926963641 3380486 145 18050862017764074233 3493558 16 18131068212423350752 4409770 3 17828475873555383252 469060 322 17769621279679465102 6004065 56 18267857277942228797 653340 110 17545883728590553240 7226269 152 17606689019572422407 79837 15 17111567251685138762 9777508 108 17258217363570899374 9981440 41 17614846644373545491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 8.61 7.17 1.79 0.53 8.6 -0.62 -6.15 -3.04 -7.94 1.18 0.69 -0.01 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 187 231 192 125 66 83 61 82 120 198 197 106 123 191 71 186 175 130 118 215 138 80 201 101 164 100 145 92 226 206 146 102 119 158 115 168 147 207 136 184 190 69 46 193 171 179 200 199 173 148 236 220 32 96 174 216 90 77 73 132 208 170 134 60 117 163 107 180 232 237 88 144 235 84 157 140 28 124 211 58 78 185 205 38 178 182 165 75 244 152 19 121 204 213 209 137 177 159 153 37 112 225 126 26 162 45 223 21 222 155 91 36 202 108 238 176 127 243 227 44 59 18 31 188 217 167 54 241 17 87 189 181 111 219 43 109 161 160 57 68 139 2 105 113 196 24 166 133 143 81 53 49 42 156 114 228 52 22 183 40 67 6 142 195 34 233 230 98 229 65 95 74 150 135 246 203 76 110 47 79 131 212 104 11 56 4 20 169 72 128 141 245 50 99 122 93 30 97 240 242 70 25 172 103 218 151 10 129 51 3 89 234 27 224 55 149 39 154 16 33 210 41 94 221 29 63 12 62 239 86 9 23 48 85 194 64 214 116 13 5 7 15 35 8 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.36 10 0.08 11 -0.14 12 -0.15 13 0.09 14 -0.14 15 0.12 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.11 27 0.09 28 0.28 29 -0.15 3 -0.28 30 -0.15 31 -0.01 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.73 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 29 30 31 rings 6 11 13 14 17 18 20 rings 6 9 10 12 19 22 23 rings 31 0 0 0 1 1 0 0 1 4