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-0.7855 0.2921 -0.677 -0.1403 -1.7303 1.0766 0.3837 -0.7283 0.6095 -1.2126 -0.3846 -0.3778 1.4793 0.2028 1.1843 -1.3246 1.6064 -2.2747 1.0081 -0.2684 0.1343 2.2026 -2.4031 2.4109 -2.8726 -0.3703 -1.6329 -0.9968 -0.4524 1.231 0.3199 0.6179 -1.062 -2.7361 -1.6844 0.5336 -1.179 2.1572 -0.119 -0.1351 1.0385 -0.9755 1.7644 -2.7145 1.3297 -0.9469 2.8438 -2.8865 3.2094 -3.712 -0.9038 -0.4528 -1.3681 0.309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7320C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.4232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18200615647527630940 10930396 42 18055601105789723866 12166972 35 17968087651024750935 12422481 6 17830166914434530650 12633046 712 17973147715849355023 12788726 201 18338527416299853289 13004483 165 18340480170721233421 13965767 371 17758673348297033738 14068700 675 18114450215403880434 14294032 229 18199763457370993825 14840074 17 18125471780185370073 14950920 106 17532110382768734466 15274700 34 17970082054383018281 15297060 5 17343261572590909343 161222 619 16414620700517616768 17974551 9 17314533447535400632 17980427 23 18261395490812615256 19319366 153 17754470271625975948 20642791 239 17907593767274523175 20715895 44 18118681011957806813 21033648 29 17983292630517834168 21133410 90 18267281270977355645 2132832 1 18187080641930504024 21344244 78 18262220214474481658 21792964 463 17677063445876217453 21814621 53 16370724860001666787 22149856 69 17988100958392302307 23559900 14 17545344989384240724 238918 7 16961535045890249572 24941158 1 14780991578486506396 469060 322 18271538550092789067 5252454 2 17556334719804036361 653340 110 18270681948519045925 6609424 69 13383889397865813028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.24 11.99 5.37 2.51 2.76 5.95 0.01 -6.5 -3.58 6.88 1.1 -2.53 0.01 -3.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 36 167 52 32 175 3 66 192 201 78 150 198 127 194 93 210 44 94 51 81 103 24 76 176 53 5 74 162 39 47 151 30 116 179 84 155 211 100 178 153 184 65 156 87 7 82 140 12 170 187 46 72 169 200 174 145 188 182 142 16 189 23 148 119 49 154 79 208 158 48 112 113 60 171 91 92 215 68 96 104 63 212 26 139 85 177 109 126 22 13 114 64 130 121 207 9 197 70 172 180 38 10 102 163 29 45 55 185 161 19 123 90 218 89 4 186 160 181 149 17 152 137 21 61 71 28 217 190 193 125 106 57 166 34 135 25 129 204 8 196 202 42 143 146 168 86 41 69 35 216 40 134 118 88 56 124 27 115 107 209 120 83 144 132 11 157 136 105 128 110 203 2 37 6 58 122 15 54 99 33 173 191 205 133 165 131 77 14 195 18 138 67 111 43 183 147 108 159 59 117 97 141 199 50 164 213 206 95 20 31 101 98 80 62 75 214 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.45 10 0.36 11 0.28 13 0.28 14 -0.01 17 0.09 18 0.09 19 0.28 2 -0.68 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.22 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 4 -0.65 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.68 7 -0.85 8 -0.51 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 5 15 16 17 18 19 rings 6 14 21 22 27 28 29 rings 6 15 17 23 25 30 32 rings 6 16 18 24 26 31 33 rings 34 1 0 1 0 0 0 0 1 1