25346967 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 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 16 17 22 8 16 33 11 22 40 15 17 41 12 30 12 14 32 10 11 20 17 18 21 25 16 19 23 34 35 36 19 24 22 37 38 26 39 27 42 28 43 28 44 29 45 27 46 47 48 31 49 31 50 51 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 4 14 12 32 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 4.3805 -3.1201 -4.5737 3.7871 -5.0508 -1.2813 4.3936 5.0767 -4.1237 -3.4673 -4.9095 4.9332 2.1764 5.9774 -0.1876 3.5186 -2.6157 -3.621 1.0995 -4.0075 -5.5615 -4.4521 1.9662 -0.3978 5.3502 -4.6584 -5.4337 0.6792 5.2036 4.267 4.6524 5.5522 3.0822 5.5451 6.9631 6.1208 -3.1497 1.2284 -3.4103 -5.626 -1.0399 -6.1683 2.7922 -1.3642 5.7789 -4.5582 -5.9374 0.5167 5.518 3.8318 4.5286 2.5667 2.6203 -1.726 0.6338 -1.9513 1.1718 -2.132 -0.0132 -0.3721 0.3107 -1.5026 -1.5179 2.4245 0.4285 2.0577 1.8982 1.5014 -0.1405 1.5518 0.0453 -2.1988 -1.3374 3.8033 3.4365 -2.1809 -0.6491 -1.7687 4.3093 -3.5628 -3.4758 -4.2304 0.3413 0.1666 0.1644 -0.0444 1.5146 0.343 0.4736 0.9155 -2.7721 0.1831 -3.0732 4.5004 3.9013 -1.655 -0.3127 -2.3047 5.383 -4.119 -3.9484 -5.3072 -1.0053 0.5359 3.3043 0.1298 1.0661 0.2782 1.0435 0.0448 -0.5341 0.5915 -0.2589 -0.0331 -0.2179 1.1965 0.12 -0.4076 0.4673 1.8454 -0.062 -1.8665 -1.2819 2.1444 -0.1919 0.1461 -1.1762 -2.891 -2.5995 -0.0101 -1.2168 0.9677 -0.1286 -0.8789 0.6909 2.1686 1.1283 1.1879 2.6961 -0.1094 -2.128 1.2329 0.2453 -1.0623 -0.307 0.2827 -2.0225 -3.9191 -3.3985 0.011 -2.0948 1.842 -0.1383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0182C39700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.4884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14907639911932599941 10429389 16 17895460458756486901 10622 236 18271799112351567597 10928967 22 18271254914119872284 11135926 11 18192159415368528820 11991303 11 17755864112868048797 12107183 9 18198361567113542889 12342043 65 17533233087842453097 12422481 6 17346037741009434502 12559416 39 18263062375847229194 12717326 150 18341333379335175143 13383661 66 17111004297596195123 14480069 147 18408327700239473263 14950920 106 16343695521894279562 15361156 5 18265066738647072836 15448158 91 18340484444915436350 17852330 28 16408446625222368054 19301676 85 17832420904502389999 19315092 285 17703498987100322960 20775530 9 18340775832280754856 21458453 9 12175330457377195989 21599406 157 17240495692816137910 22393880 68 17096071615129557489 23559900 14 17459741721904854789 23569914 152 17977633487198355581 25222932 49 18343303669990688076 314194 84 18340490066257578072 3146122 67 18338806606644574206 34797466 226 16589148410631037869 3882209 13 17392443668753401194 44280116 191 12855156692676678994 46194498 28 16952544725498116661 4756261 7 9150024257240411517 50009960 94 18044634444604196962 54131252 337 17975132355992091299 56633871 153 18197508324124681561 613672 6 18334569140496983184 6431902 208 18408604751584368530 6636798 310 16916486087173155675 7970288 3 18270395130766705511 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 16.95 5.58 2.14 2.85 1.2 0.26 -17.26 -1.84 7.3 -0.52 -4.7 -1.76 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 119 126 35 102 166 58 132 65 212 192 108 130 133 213 41 140 5 168 216 174 121 215 156 43 170 152 207 69 190 210 193 1 87 63 112 150 7 196 39 172 157 12 173 59 185 202 179 159 167 106 17 138 30 74 67 13 176 31 62 40 61 183 56 155 11 214 82 161 36 158 3 162 175 154 34 139 204 205 83 6 211 151 90 145 60 76 203 197 163 165 184 37 10 26 206 122 42 47 111 116 53 134 32 100 66 127 77 28 187 144 195 19 15 29 189 68 120 153 123 24 149 186 84 96 44 81 129 21 33 164 79 99 181 208 4 97 178 78 27 103 75 64 143 182 141 98 209 146 171 94 180 113 8 92 95 23 101 147 20 131 54 38 142 25 109 194 57 199 89 49 191 73 135 128 124 188 91 93 169 72 160 80 104 71 50 136 177 9 22 52 201 114 70 117 115 51 125 45 18 200 86 148 198 85 110 88 16 118 55 105 46 14 137 107 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 -0.01 11 0.12 12 0.17 13 0.09 15 0.12 16 0.54 17 0.62 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.55 7 -0.62 8 0.44 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 13 15 19 23 24 28 rings 6 5 9 10 11 18 22 rings 6 7 12 25 29 30 31 rings 6 9 11 20 21 26 27 rings 31 1 1 0 0 0 0 0 1 8