3086156 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 8 42 14 59 20 62 5 6 10 28 7 11 29 9 30 31 8 32 33 9 34 35 36 12 37 38 14 15 20 39 40 16 17 21 22 18 19 41 18 19 23 43 44 45 46 47 48 49 50 51 52 53 54 24 55 56 25 57 58 26 60 61 27 63 64 65 66 67 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 1 1 1 1 1 1 1 1 1 2 1 2 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 1 4 5 6 10 28 1 1 5 4 11 7 29 2 1 8 1 9 7 34 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 3.5734 0.4121 6.5503 3.3123 2.0004 4.4385 2.2127 3.3378 4.6369 3.7516 0.8152 4.9551 -2.5447 0.0831 0.4647 -1.3501 -3.8534 -0.9995 -0.618 5.4183 -2.8065 -2.2371 -4.3382 -5.6686 -6.1449 -7.4693 -7.9322 3.1372 1.7592 5.3899 4.1576 1.2875 2.455 3.0416 5.3914 5.049 2.9432 3.9816 4.7196 5.814 1.0189 2.7393 -3.7344 -4.656 -1.5597 -0.8429 4.6307 5.7053 -1.9628 -2.9868 -3.6875 -1.303 -2.1368 -3.038 -4.4704 -3.5803 -6.4354 -5.5601 -0.2036 -6.2642 -5.3819 6.8234 -8.2398 -7.3578 -8.083 -7.1975 -8.8807 -4.0634 -0.2471 3.014 -0.4706 -1.2274 -1.4791 -2.2352 -3.22 -2.4977 0.5288 -0.29 1.3342 2.3812 0.1522 0.1282 1.4309 1.7842 1.0127 0.9886 2.2993 2.7538 3.7111 0.4782 -0.0231 -1.3368 -1.793 -3.1141 0.1004 -1.8548 -1.0071 -2.0323 -2.7942 -1.7361 -3.86 -3.2351 -2.0128 1.236 0.0207 1.8925 0.7028 -0.1786 -4.52 1.6156 2.529 1.3515 1.2882 3.019 1.761 3.3072 1.8793 3.4012 4.1572 3.5738 4.4432 0.6179 -0.3028 0.7473 -0.1575 0.159 -1.2068 -2.11 3.6208 -1.0318 -1.907 -3.0271 -3.905 -3.4209 -1.4789 2.6485 -0.4097 0.8121 0.4657 1.1086 -0.6805 -0.3563 -0.0104 -0.2667 0.2863 0.1962 -0.2781 1.3882 -0.9974 -0.0772 0.3328 1.2065 -1.179 -0.8859 -1.7575 0.4557 -0.3163 0.2582 -0.3664 0.2474 -0.346 1.7351 1.3376 1.3613 2.0161 -0.8736 -1.6263 0.4835 0.2909 -0.9037 -0.4802 -1.2094 1.1106 0.4383 -1.8779 -1.6823 1.4105 0.2396 2.0735 -2.1965 -1.1313 -1.795 -2.1878 -2.3908 -1.8459 0.0933 1.5381 0.2985 -1.3941 -0.1856 0.1097 1.3416 3.2824 -1.4487 -0.2154 -1.1187 0.0784 1.332 -1.4267 -0.1638 0.1058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F174C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11497681 19 18411420617774141847 11963148 33 18339352076187134983 12623949 98 18202009806749848375 14787075 74 18260267455864304905 15152005 290 18265053725598578532 17349148 13 16226623865917349353 17492 89 18268148664859257590 17844677 252 18195251009820758288 21774942 28 12469172672627618079 22149856 69 18202289082803160115 23559900 14 17982160128676441200 2838139 119 8286206033558514731 34797466 226 18263922146747431685 46194498 28 18337953385995596326 5104073 3 17843392990743561682 7495541 125 18059564767903465793 7970288 3 18411134767239184207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.04 16.88 4.45 1.37 20.23 0.88 0.33 9.06 -1.9 -0.91 -1.49 -0.39 -0.07 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 192 178 121 198 74 217 220 105 239 231 224 33 75 214 146 94 190 236 71 118 235 180 132 216 63 131 186 185 69 193 191 150 228 170 37 125 21 203 120 202 241 67 167 183 50 215 209 188 227 145 99 222 243 156 238 78 199 205 48 116 128 123 27 195 246 142 16 153 134 240 31 30 24 212 226 110 122 72 157 98 169 92 51 174 234 19 160 229 101 102 211 133 60 112 136 187 206 83 40 137 225 158 25 43 201 127 100 230 86 90 210 179 55 208 176 41 175 144 162 219 233 45 77 93 66 52 104 197 166 130 181 23 147 237 184 109 13 177 38 117 232 96 42 39 151 172 80 18 46 171 59 218 242 76 168 36 79 207 106 65 111 91 87 152 64 103 164 95 196 6 62 200 15 154 28 173 138 73 129 58 107 68 7 223 245 53 163 44 204 135 165 84 155 114 11 49 189 119 194 61 141 159 113 182 88 244 124 47 56 148 29 57 70 140 221 149 5 108 89 143 9 161 247 126 97 213 82 26 139 12 22 115 8 20 54 32 14 17 81 10 34 85 4 3 1 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 11 -0.14 13 0.14 14 0.08 15 -0.15 16 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.28 3 -0.68 41 0.15 42 0.4 45 0.15 46 0.15 5 0.14 59 0.45 62 0.4 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 3 13 17 23 hydrophobe 3 13 21 22 hydrophobe 3 24 25 26 hydrophobe 6 11 14 15 16 18 19 rings 6 4 5 6 7 8 9 rings 27 3 3 0 0 0 0 0 1 3