440536 -OEChem-10201904203D 81 85 0 1 0 0 0 0 0999 V2000 -3.9909 -1.8710 2.0952 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 3.2036 1.1518 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.1130 3.5643 -1.6546 P 0 0 1 0 0 0 0 0 0 0 0 0 1.9632 0.7513 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -1.2662 -2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 3.4843 2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -2.4155 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.6265 4.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 -1.7395 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 3.1277 1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -0.9333 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 1.9952 -1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 3.5929 -0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -1.2874 2.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -3.2322 2.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 4.5684 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -0.9169 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 3.9596 -2.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 1.5993 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 1.9830 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 4.4415 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 1.0505 0.2765 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5267 -2.4179 -0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -2.0655 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -4.7013 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.1587 -4.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -5.5415 0.8503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -4.2172 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 1.3464 1.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0717 2.8448 1.7697 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9306 2.9076 2.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0582 1.7420 2.3196 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7627 -1.4797 -0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7990 -0.7856 -1.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8959 -2.1533 -1.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9717 -0.3247 -2.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1103 0.4638 0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0646 2.1141 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 0.6943 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.0673 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 1.0808 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 0.2624 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.7152 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -3.5742 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -1.5426 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -3.3351 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 0.7772 -3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -4.3731 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -5.6317 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 0.9414 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 3.3324 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 3.8825 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.2957 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -0.7375 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 0.0083 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -3.1118 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -0.3569 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 0.9331 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 1.2292 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 2.5102 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 0.1545 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 1.7641 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 1.3397 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.1010 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 1.4157 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 0.6755 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -0.8312 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 4.4084 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 2.6469 4.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -1.2712 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -0.5416 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -1.2674 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -0.2036 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -0.8483 -4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -0.8251 3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -3.1716 3.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -6.5807 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 5.4062 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 4.9036 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -3.3460 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -4.9862 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 2 20 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 21 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 30 1 0 0 0 0 6 68 1 0 0 0 0 7 33 1 0 0 0 0 8 31 1 0 0 0 0 8 69 1 0 0 0 0 9 34 1 0 0 0 0 9 70 1 0 0 0 0 10 38 1 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 40 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 16 78 1 0 0 0 0 18 79 1 0 0 0 0 19 47 2 0 0 0 0 22 29 1 0 0 0 0 22 37 1 0 0 0 0 22 41 1 0 0 0 0 23 35 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 45 2 0 0 0 0 24 46 1 0 0 0 0 25 44 2 0 0 0 0 25 49 1 0 0 0 0 26 47 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 48 1 0 0 0 0 27 49 2 0 0 0 0 28 48 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 38 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 40 1 0 0 0 0 36 57 1 0 0 0 0 37 39 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 39 42 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 43 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 43 47 1 0 0 0 0 44 46 1 0 0 0 0 45 71 1 0 0 0 0 46 48 2 0 0 0 0 49 77 1 0 0 0 0 M END > 440536 > 1.6 > 1 312 165 199 107 330 343 9 340 95 2 15 217 193 268 297 163 20 335 203 14 333 341 125 182 137 223 232 3 294 158 287 55 22 173 36 41 273 169 115 318 10 239 21 327 235 7 299 155 60 52 252 275 54 219 43 246 175 174 292 99 166 291 250 42 188 141 298 160 328 30 230 326 13 221 63 293 33 48 277 83 267 295 77 266 191 185 90 339 156 153 81 226 300 181 164 325 40 314 5 309 23 102 105 135 86 202 319 108 322 59 207 101 82 143 200 79 67 244 284 53 113 61 172 96 157 315 66 227 222 26 152 215 25 271 337 212 39 206 92 68 209 218 134 285 263 265 323 74 154 8 249 282 12 204 142 124 320 76 279 34 306 65 38 334 123 316 49 310 89 289 148 254 270 75 329 146 37 214 194 301 213 56 283 62 64 28 87 242 338 332 324 305 50 16 278 140 234 236 109 296 256 171 274 286 112 229 342 258 11 145 35 240 78 111 208 224 187 139 132 313 147 151 24 307 130 197 149 260 162 6 261 231 264 180 210 192 119 167 72 128 94 70 336 138 121 276 257 177 120 233 131 91 4 98 303 58 69 220 127 150 18 321 311 243 190 302 186 216 144 225 228 93 259 195 331 27 57 84 110 106 237 73 184 179 189 97 47 281 103 248 253 211 161 251 255 17 201 104 85 29 136 100 170 198 241 122 114 159 71 183 245 247 45 205 308 269 51 304 88 31 178 272 126 32 196 133 290 46 238 19 129 317 44 80 280 262 288 116 176 118 168 117 > 63 1 1.51 10 -0.55 11 -0.68 12 -0.55 13 -0.54 14 -0.77 15 -0.77 16 -0.77 17 -0.7 18 -0.77 19 -0.57 2 1.51 20 -0.7 21 -0.7 22 -0.84 23 0.05 24 -0.57 25 -0.57 26 -0.8 27 -0.62 28 -0.9 29 0.65 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.54 36 0.28 37 0.65 38 0.28 4 -0.56 40 0.28 41 -0.05 42 0.14 43 -0.12 44 0.11 45 0.04 46 0.23 47 0.62 48 0.41 49 0.47 5 -0.56 6 -0.68 65 0.15 68 0.4 69 0.4 7 -0.55 70 0.4 71 0.15 72 0.4 73 0.37 74 0.37 75 0.5 76 0.5 77 0.15 78 0.5 79 0.5 8 -0.68 80 0.4 81 0.4 9 -0.68 > 15.8 > 31 1 11 acceptor 1 11 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 cation 1 26 donor 1 28 cation 1 28 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 23 24 45 cation 3 23 25 44 cation 3 25 27 49 cation 4 1 14 15 17 anion 5 23 24 44 45 46 rings 5 4 29 30 31 32 rings 5 5 33 34 35 36 rings 6 22 37 39 41 42 43 rings 6 25 27 44 46 48 49 rings > 49 > 9 > 0 > 0 > 0 > 0 > 1 > 6 > 0006B8D800000001 > 40.5854 > 158.031 > 10032420 55 18267887054095624955 10190108 129 18266765570111300083 12758862 11 18194133022261612156 13636023 51 17179456171941263873 150020 26 18187638103227464258 15351339 4 18269545058244931002 17974551 9 18120640341145461567 20764821 26 18200578237977652969 21033648 29 18192129685303459052 22223350 30 17978519950683590282 25223398 141 18334579048934287264 463206 1 17912078348839617080 469060 322 18044404757778385101 474144 1 17478344028100578660 50150288 127 16588880107891262241 56638632 33 17617913865250646098 > 879.43 9.69 7.67 3.9 2.6 5.08 0.47 -2.52 0.18 -3.23 -2.97 0.6 -3.04 3.05 > 1830.345 > 502.7 > 2 5 10 $$$$