68777101 -OEChem-04162402203D 52 55 0 0 0 0 0 0 0999 V2000 4.7365 -0.1461 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.0717 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 2.1425 0.8643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 1.8556 -1.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 3.0010 -1.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 0.3196 2.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -0.3452 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 -1.3845 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -0.8876 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -2.7364 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -2.2409 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -3.2580 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 1.2661 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.6902 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 1.0265 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.9299 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -0.2639 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -1.5036 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 3.8275 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 3.3373 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -1.4568 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -0.8677 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -2.0042 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.8256 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -1.9625 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -1.3729 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -0.2119 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 0.5210 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 -1.5298 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -1.0174 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -0.1794 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -1.0055 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -2.6554 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 -3.4613 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -2.6209 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -2.1197 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -3.4930 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -4.1930 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -0.5424 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -0.3731 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -0.2663 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -2.4061 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.6232 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 1.7026 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 4.7755 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 3.9405 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.4686 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -2.4642 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -2.3883 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -1.3526 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.3181 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 0.7589 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 16 2 0 0 0 0 6 27 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 68777101 > 0.8 > 1 237 196 200 281 25 181 250 216 235 173 8 160 177 27 272 32 92 13 175 289 224 267 239 123 178 261 188 238 64 102 213 128 54 26 144 252 112 217 170 18 291 6 259 257 171 278 251 187 47 55 203 286 279 138 233 41 236 190 119 158 225 204 61 276 290 133 180 157 189 243 271 293 56 108 73 194 195 124 229 210 20 113 193 230 150 245 263 30 114 186 76 165 110 96 148 256 184 97 90 66 218 206 212 220 221 155 118 95 262 142 246 134 255 208 241 244 11 247 151 77 249 169 273 280 268 183 23 122 117 294 172 103 91 207 88 3 199 129 126 275 45 191 161 121 192 288 295 168 185 248 260 197 264 201 5 223 87 78 284 38 167 89 42 269 107 159 274 258 19 139 162 74 174 154 287 28 231 44 17 46 12 166 202 266 140 37 156 33 227 283 265 215 282 219 285 43 137 147 254 59 253 105 277 141 149 153 49 21 214 222 205 84 35 65 7 2 135 36 182 146 48 100 71 39 53 93 270 15 24 4 99 10 94 143 111 226 234 9 52 228 82 127 22 136 132 163 232 120 31 98 109 130 34 198 63 115 179 69 62 85 70 50 72 240 83 106 104 116 51 14 131 292 164 211 75 67 57 58 40 152 125 242 16 29 68 145 176 60 81 101 86 209 79 80 > 31 1 -0.57 13 0.41 15 -0.33 16 0.29 17 0.18 18 0.14 19 -0.15 2 -0.87 20 0.16 21 -0.14 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.54 3 -0.62 39 0.4 4 0.3 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.37 52 0.37 6 -0.8 7 0.37 > 7.2 > 10 1 1 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 donor 3 2 3 13 cation 5 4 5 14 15 16 rings 6 21 22 23 24 25 26 rings 6 3 13 14 16 19 20 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0419748D00000001 > 68.034 > 50.88 > 10165383 225 17332263999940080476 10366900 7 17913484645285101644 11370993 144 17416697851225954651 11552529 35 18337111155393247858 11578080 2 16199888180527445121 12156800 1 12704065674578633154 12553582 1 18187375306952377339 13083527 12 18268704086214764765 133893 2 17532397402511807436 14081887 123 18338793399387920003 14251757 17 11746938663647901890 14705955 166 17629771071474852977 14787075 74 17824282590243151540 20511986 3 16879085056703338100 20600515 1 18114451327483768679 21421861 104 18120685597611751313 23419403 2 17828447539856825485 23557571 272 18339924814006195414 3187 122 18339908351528620040 35225 105 17975958883006126883 392239 28 18335703871014698970 469060 322 17341771777464118354 57091435 65 18052546761276796329 6287921 2 18131059447065265004 81228 2 18192158096585994479 > 524.87 8 4.3 2.33 1.69 3.17 0.69 -7.23 3.41 -2.82 -0.06 1.89 -0.21 0.72 > 1135.312 > 284.2 > 2 5 10 $$$$