60196289 -OEChem-05122417323D 55 58 0 1 0 0 0 0 0999 V2000 -2.9984 0.4318 1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 1.5518 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 1.4418 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 1.8399 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 0.0163 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 2.0235 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 0.5366 -1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.3674 -0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.3024 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7093 -1.1791 -0.6766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2774 -1.1788 1.4637 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8437 -2.3397 -1.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9052 0.6606 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4433 -2.3225 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -0.2770 2.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3430 -0.3664 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -3.1756 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 1.9083 -0.7597 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8872 1.0164 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.6884 1.7245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6248 -3.2636 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -1.0671 3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 3.3721 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 0.8100 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -0.0557 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 0.7474 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.1496 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -1.6331 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -1.6467 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -1.9160 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.1106 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -2.9745 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -1.9420 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.3476 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.9438 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -0.2419 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -3.9697 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -3.6720 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 1.4840 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 0.9147 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 1.4077 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -3.6571 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -4.1148 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -2.7420 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.6584 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -1.7459 4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -0.3855 4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 4.0101 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 3.7162 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 3.5344 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -0.7616 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -0.6270 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 1.4744 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 1.2883 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6320 -0.0579 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 60196289 > 0.8 > 1 270 164 18 230 243 246 62 150 171 16 135 48 180 241 115 248 82 92 165 104 229 56 71 130 29 236 139 210 183 223 188 225 23 169 77 200 136 199 233 147 51 127 201 30 231 251 44 27 9 157 208 89 191 116 232 70 4 163 264 32 189 126 218 168 72 122 7 13 85 195 217 167 170 52 140 6 43 33 10 78 106 65 80 46 145 250 73 159 186 149 160 19 158 88 2 21 105 235 14 39 42 131 111 120 234 211 93 20 214 8 213 64 185 50 193 216 12 220 206 137 155 118 125 117 212 190 148 244 34 266 28 129 128 240 181 55 37 269 151 97 197 203 221 109 54 146 67 63 133 123 75 255 3 174 205 96 187 226 53 81 95 15 36 222 107 83 204 134 100 196 60 40 219 110 24 254 66 224 84 11 22 94 61 207 192 112 59 113 5 194 68 173 79 141 31 176 261 26 178 259 152 47 58 69 38 138 25 175 57 119 142 247 91 228 124 260 17 265 179 237 257 35 102 49 99 258 154 268 249 103 76 182 267 227 162 238 202 253 166 74 132 121 245 114 87 161 144 252 184 215 143 101 242 198 41 90 177 209 153 262 45 98 256 108 239 86 156 172 263 > 17 1 -0.28 13 0.56 18 0.56 2 -0.56 20 0.56 24 0.66 25 0.06 26 0.06 27 0.66 3 -0.56 4 -0.28 5 -0.43 55 0.5 6 -0.57 7 -0.65 8 -0.57 9 0.28 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 6 3 9 11 13 15 20 rings 6 9 10 11 12 14 17 rings 9 1 2 4 9 10 13 16 18 19 rings > 27 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 039685C100000001 > 81.1874 > 45.865 > 10165383 225 18129671803224481593 10369192 42 15285658572841514726 10730089 88 18270673285390740087 10764073 3 17907623243651413883 107951 10 17676780768503627674 11315181 36 15913333468775815488 11578080 2 15431427331900324391 12363563 72 15482668005032505320 12596602 18 11671771642933248534 12892183 10 8430326765762117616 13761468 95 17606960590914283972 13994607 96 17022623087025977583 14251740 79 18273495692994987862 14713325 29 18187939382065872259 14910302 57 18129652127599308332 14950920 106 9799406690575964726 14955137 171 18120940770630734275 15183329 4 16588023494999303154 15475509 8 18126551556961102647 16752209 62 17980440630488631213 16945 1 17836598138608208123 17780758 139 10807938146126712068 18393751 57 11386381356455249644 20642791 178 17765419955971838891 20693207 138 17988074616771494648 20775530 9 17630038497925196566 21344244 181 17129266979695703847 21756936 100 17385447618104725296 22393880 68 18341325674210253254 22620623 9 18270107032602121743 22907989 373 17896324803338631823 23419403 2 17470770656601415387 23526113 38 17201898513653385161 23557571 272 17909521180607973121 23559900 14 17917706921045834408 2748010 2 16033754979852218049 328310 18 17386012827442793516 3729539 64 17986112915822928742 4015057 19 17418083348089382656 44062 13 18343584057945390846 484985 159 17131288920938171702 531348 171 18335425621901585126 53794403 172 16602365240097709021 57527573 199 14146180439697361509 58260988 647 16055739027797484823 633830 44 17313939698138942658 7288768 16 16371013975018491352 > 508.69 9.75 3.18 2.47 23.57 0.6 -1.58 -2.07 8.3 -3.81 1.34 -0.2 1.12 -0.24 > 1076.319 > 274 > 2 5 10 $$$$