3516 -OEChem-09292108063D 28 28 0 1 0 0 0 0 0999 V2000 -0.6032 -0.2421 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.3452 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 0.6062 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 1.9329 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -0.6306 0.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4813 -1.2532 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.0702 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -0.4316 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 0.6609 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -1.7282 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 0.4547 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -1.9343 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.8429 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 2.9927 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -1.3931 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -2.0055 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.7342 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.6164 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 0.9129 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -2.6056 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 1.2535 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 0.7342 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -2.9444 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -1.0048 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -0.1378 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 2.9993 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.9747 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 3.9324 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 3516 > 0.6 > 14 226 211 204 170 41 202 206 108 72 184 58 217 122 150 200 205 123 213 8 181 227 194 109 15 101 153 93 158 214 2 183 154 121 196 124 197 145 182 180 132 178 91 228 3 179 54 71 176 220 212 173 171 69 186 83 137 223 117 21 30 92 116 99 224 147 210 90 60 190 165 172 187 45 1 222 135 87 155 218 169 126 120 55 128 67 189 113 17 148 221 62 89 174 34 39 215 219 133 102 191 100 125 52 43 131 139 105 42 4 104 143 185 61 115 29 166 112 24 188 192 140 9 193 96 201 156 20 78 28 216 163 47 159 177 119 81 208 107 203 144 11 138 142 86 149 164 12 68 56 94 51 168 199 64 49 53 76 106 111 157 162 37 19 65 175 6 114 18 80 59 134 88 130 16 66 195 151 167 74 97 225 127 57 152 32 118 141 103 10 46 5 22 48 146 25 27 73 161 79 33 77 85 35 75 136 50 198 44 209 84 63 207 70 23 36 160 98 110 82 31 129 95 7 26 40 13 38 > 20 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.28 2 -0.68 20 0.15 21 0.15 22 0.4 23 0.15 24 0.15 25 0.4 3 -0.68 4 -0.36 5 0.28 6 0.28 7 0.28 8 0.08 9 0.08 > 5 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 6 8 9 10 11 12 13 rings > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000DBC0000000E > 50.2763 > 35.538 > 10130415 120 18260544481370493066 10219947 1 18412826863350457646 10608611 8 18334573594319897005 10980938 120 18410575115091911886 11471102 20 18410007732595123662 12162725 195 18202005413034681547 124424 183 18040995111716426667 12654215 9 18334855004872111318 13134695 92 18337102380816740782 13922767 16 18408599262267978446 14123255 52 17906451378788368556 14144814 61 18341898471795937507 14251717 144 18411978048626152143 14648413 74 18262800803673737370 14993402 34 18272655632036419830 15442244 35 18268994180710861817 15501101 241 18187082866818327390 16945 1 18410859871402628606 18186145 218 18271537492871457402 200 152 18060128839397232471 20201158 50 18335138665734266723 20279233 1 17967536752886991451 20606313 2 18410571764769650606 20645477 70 18337668611994028447 20871998 22 18126287446162479798 21130352 189 18335700520444491453 21524375 3 17694789914378817540 21639500 275 18339912822626245373 22096605 113 18339355392006427581 22892500 29 18335695044403257485 23402655 69 18342732984331635349 23557571 272 13902196971669637275 2748010 2 17977111476440630046 305870 269 18122341547779785024 3060560 45 18131635569303653646 3248919 1 17632589257368665703 7364860 26 18340769338063466564 74978 22 18411703218137895655 81228 2 17832151519863580328 84936 182 17986105442516731672 > 264.64 6.79 2.32 0.79 7 1.52 -0.13 0.3 0.01 -2.41 0.04 0.47 0.02 0.03 > 536.885 > 154.7 > 2 5 10 $$$$