15128244 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 18 12 20 15 16 15 7 29 30 7 8 21 22 11 23 9 10 14 12 24 25 26 27 13 14 15 28 17 31 32 19 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 11 23 3 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 -1.5505 0.2731 2.8548 2.7092 -5.6058 -3.4817 -4.1772 -1.9926 -1.1075 -1.539 -3.6118 -0.1667 0.7352 0.2648 2.1718 4.2807 4.8519 -1.7752 6.3673 0.499 -3.9049 -3.7142 -4.0145 -2.2336 -3.7034 -4.1425 -2.5555 0.9473 -5.8125 -6.0471 4.5478 4.6709 4.4298 4.5349 -2.2382 -0.8236 -2.4465 6.8095 6.7506 6.7037 0.8893 -0.4397 1.2337 2.4676 -2.7248 0.351 -1.5631 -0.0935 0.366 -0.3099 0.1167 1.182 -1.1905 0.2076 -1.438 -0.3755 0.9346 -0.612 0.2286 1.3842 3.1604 1.3285 -3.42 -0.013 1.4371 -1.3929 -2.0236 1.297 -0.2325 -0.0535 1.7805 0.9031 -0.5199 -0.7271 0.2529 1.3696 2.3352 4.1237 3.343 2.5977 1.3817 2.1697 0.4018 -4.4134 -3.5355 -2.8945 -0.2556 -0.6167 0.1886 -1.0819 0.7866 -0.3694 0.8226 -0.4021 -0.3434 -0.4928 2.1415 -0.5256 -0.4673 -0.376 -0.5014 0.2269 1.0342 -1.4817 1.1058 0.6076 -1.31 -0.3553 0.7846 -0.5539 2.2199 2.994 2.2625 -0.3423 0.8439 1.6004 0.6927 -0.7971 2.0462 0.5897 -1.2507 -1.9907 -2.1381 0.1058 1.6916 1.5816 0.3702 1.1587 1.2258 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E6D6B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18272090530029875091 106641 1 18339645663065604939 11132069 177 18410019844550695287 11578080 2 18128254485402396273 12403259 415 18341332193807266948 12633257 1 18270394018533836088 12892183 10 17822565019815233594 12930653 34 18263077717279401533 13140716 1 18193559093142530129 13540713 4 18119811309425493477 14178342 30 17897447194378720844 14223421 5 18118688712443531119 14787075 74 18131346449005190905 15042514 8 18263080088360142874 15048467 5 17346884459420499041 15209294 21 17846503642335078320 16945 1 18334865974261004375 19784866 240 15068339003893690296 200 152 13767923533253175420 20344682 10 18335145284489710711 20510252 161 18341890758156155520 20645477 56 18341325669862661860 21033648 29 18268127852076015096 21069387 34 12035741919886144115 21637258 2 15430312602802407723 22182313 1 18337674092334901100 22224240 67 18341613750277541035 2334 1 18122068868959231551 23402539 116 18268696380753610382 23557571 272 17532102592130530551 23559900 14 17751933410517243399 2748010 2 17977390434524346695 3187 122 17967811630715145909 34934 24 18411132507832659391 350125 39 18266467507760083662 5104073 3 18264772056091974505 58807428 26 18409444808591322018 81228 2 17908120424364214750 9981440 41 18118940543239674633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.13 10.16 2.93 1.31 9.63 0.75 -0.48 -4.51 -6.05 -0.02 0.8 -0.62 -0.29 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 776.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 89 174 166 29 203 84 210 169 95 113 173 156 205 24 40 206 119 167 102 26 195 19 153 204 214 78 57 101 148 196 98 219 18 50 152 94 200 103 197 199 213 32 96 183 154 76 88 175 217 25 125 144 82 56 38 114 22 145 135 209 13 6 70 69 130 178 202 100 75 191 122 42 161 110 177 104 190 86 216 120 54 187 49 9 138 4 118 158 124 211 14 146 90 157 48 218 149 168 85 59 106 207 28 61 201 20 41 34 155 30 126 172 16 3 43 21 194 198 181 193 31 53 142 111 165 92 160 68 10 35 163 189 44 71 77 136 115 5 164 80 99 176 141 7 52 117 72 127 192 23 11 107 33 132 97 128 83 12 143 47 36 116 8 184 171 73 186 131 58 60 2 170 66 133 91 147 185 105 151 63 208 79 39 182 112 15 121 162 159 129 65 51 180 81 17 64 108 220 179 123 46 137 55 67 27 150 87 188 109 45 134 212 139 37 140 62 215 93 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.36 10 -0.15 12 0.08 13 0.09 14 -0.15 15 0.63 16 0.28 18 0.28 2 -0.36 20 0.28 24 0.15 28 0.15 29 0.36 3 -0.43 30 0.36 4 -0.57 5 -0.99 6 0.14 7 0.27 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 8 9 10 12 13 14 rings 20 1 0 1 0 0 0 0 1 1