3319690 -OEChem-04262419583D 62 64 0 1 0 0 0 0 0999 V2000 -5.4144 3.3190 -0.7638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.2512 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -0.3415 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 0.9388 1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 0.4648 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -3.9235 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -1.5411 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 2.6977 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -2.7451 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2939 -2.7496 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.6550 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -3.8601 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -4.0363 2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -3.8207 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.4097 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -0.4207 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -3.7379 -2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -1.3269 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.7558 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -2.4910 -2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 2.0294 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 0.5270 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 3.1207 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 1.6182 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 2.9151 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 3.0204 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 2.0838 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 2.1352 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 2.9070 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 0.8243 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.0333 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 2.3520 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 0.2695 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8832 -0.2041 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -1.8510 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -2.8248 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -3.5817 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.5166 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -4.7388 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 -2.9715 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -3.8773 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.4200 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -3.0947 3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -4.7825 3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -4.8055 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.4985 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -4.6439 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -0.3556 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -2.4262 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.4662 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 4.1376 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 1.4585 -3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 3.7645 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 3.5122 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 3.8008 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 3.6652 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 3.9345 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 0.1755 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -0.7580 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -0.5443 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 0.4685 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -1.0771 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 27 2 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 3319690 > 1.2 > 174 76 95 259 116 90 106 195 73 93 205 69 279 191 10 258 154 104 164 150 103 66 264 196 187 159 47 115 216 120 291 56 62 161 170 233 3 271 257 86 22 85 293 84 165 80 119 152 139 309 302 68 283 231 114 266 179 268 40 209 31 194 149 297 75 160 111 125 281 8 199 181 234 197 189 148 130 46 35 269 33 117 137 249 113 81 192 12 134 70 39 239 145 78 102 25 166 158 127 94 185 100 247 156 251 142 184 157 168 178 21 123 34 284 287 278 175 57 121 252 51 183 182 201 30 243 193 49 275 256 248 190 290 18 242 112 98 254 48 132 167 236 133 282 60 44 169 186 108 180 224 208 245 55 270 202 107 272 225 246 213 294 255 63 42 163 87 204 131 250 280 310 36 296 96 24 211 97 54 41 261 105 109 230 313 253 50 43 146 91 38 260 67 221 226 2 273 19 177 314 173 83 311 315 16 286 37 144 210 128 303 11 240 136 155 227 141 6 276 244 58 214 17 143 220 289 308 82 304 162 147 23 229 151 28 300 53 176 92 306 1 277 203 217 285 206 72 171 237 263 110 207 26 274 295 265 101 79 138 222 198 135 77 232 9 200 218 15 219 14 99 29 299 7 64 307 32 301 74 118 305 298 172 126 312 215 241 140 89 124 188 212 122 267 5 235 292 262 71 4 88 52 129 228 238 153 20 65 223 59 13 27 288 61 45 > 48 1 -0.18 10 0.3 11 -0.14 12 0.27 13 0.27 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.34 27 0.57 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.18 33 -0.15 34 0.28 38 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.73 8 -0.55 9 0.41 > 12 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 6 11 14 15 17 18 20 rings 6 19 21 22 23 24 25 rings 6 28 29 30 31 32 33 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0032A78A000000AE > 122.8815 > 50.765 > 10675989 125 17549502608574780973 11578080 2 17388815272107660589 12160290 23 18126857216175366440 12608794 3 17822833348166037394 12788726 201 18050564341828006982 1361 2 18261117400059579229 15297060 5 17274814697825026471 15484559 13 18338525127156547044 15968369 153 17771335667853042683 161222 10 16412343483346131525 18681886 176 18057033610674780466 19319366 153 18335696156705289514 20764821 26 18196070356251765121 20775438 99 17488446628598953036 21860390 5 17905330619761947207 23559900 14 17409646559188258703 238 59 18268446654364763392 3298306 158 18412261710152725097 338550 245 18340476799071679268 35225 105 18270134516208527774 4058900 60 18189072926787745489 437795 70 17629482162305060415 469060 322 15722487047501572982 474144 1 18266452118602007603 57527306 92 17903627489520845242 > 663.15 9.66 6.41 2.51 8.14 4.46 -0.61 -10.5 -3.77 -0.39 0.84 -1.17 1.79 -2.34 > 1405.798 > 371.1 > 2 5 10 $$$$