60245650 -OEChem-04262420153D 48 52 0 1 0 0 0 0 0999 V2000 3.2536 -3.1296 -0.5933 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -3.6271 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -0.3810 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1365 0.5237 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 0.4407 0.0892 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7829 -2.3481 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.7147 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 0.2775 -1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7214 1.5352 -2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 1.7663 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 2.4676 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -0.5193 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 0.1604 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 2.4233 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 3.8108 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -1.8976 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 3.7822 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 4.4713 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.3076 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -3.0385 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -4.0643 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -1.6072 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -1.9221 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 -0.7346 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -1.9535 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 0.4795 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 1.7196 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 2.5810 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 1.8059 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -0.6135 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 1.3073 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 1.9469 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.5017 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -0.2913 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 1.0208 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -0.7397 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 0.1004 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.9140 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 4.3373 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 4.3103 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 5.5258 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -3.1083 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -5.1077 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 -3.3357 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -2.2123 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 1.9842 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 3.6348 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 2.0056 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 23 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 13 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 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 60245650 > 1 > 1 50 20 96 54 44 281 162 399 118 186 425 239 410 478 321 362 351 26 313 327 187 188 103 48 165 308 219 121 303 7 497 112 138 496 383 99 474 175 358 248 369 401 174 440 247 33 302 123 267 211 455 64 179 197 57 385 443 49 468 31 198 348 268 214 273 366 486 32 45 423 372 215 9 168 320 245 183 89 271 83 459 354 384 449 503 40 47 58 159 55 182 326 114 305 279 148 41 5 329 69 505 210 309 60 479 312 324 173 59 152 61 492 108 2 79 285 339 132 209 470 346 233 22 296 192 125 38 420 77 333 136 39 27 262 256 276 85 367 127 171 345 124 389 201 130 282 52 142 91 68 34 43 6 290 191 184 71 212 228 56 392 207 80 421 163 144 222 16 180 24 111 141 137 196 292 46 397 10 388 78 322 30 176 288 4 113 81 73 490 13 84 251 23 110 298 391 25 21 37 135 316 304 14 8 169 > 39 1 -0.08 10 0.1 11 -0.14 12 0.55 14 -0.15 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 0.05 2 -0.28 20 -0.15 21 -0.01 22 0.71 23 0.44 24 0.23 25 -0.11 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.49 7 -0.57 8 0.37 9 0.14 > 6.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 1 7 23 24 25 rings 5 2 16 19 20 21 rings 5 4 26 27 28 29 rings 5 5 8 9 10 11 rings 6 10 11 14 15 17 18 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0397469200000001 > 59.1013 > 50.837 > 100830 39 18409165537560386528 10670039 82 18191322661682082460 10816530 145 18264781041554279427 11135609 149 16915684497058974636 11488393 25 16530056463798301011 11595378 159 17821719568240387434 12107183 9 18045490916827968946 13560911 43 18044370771992452560 13561361 72 18196081373492453808 14251764 38 18340765919438174086 14790565 3 18052263895295730265 15419008 145 18337378458027642648 15961568 22 18194407912309483318 16992787 43 18410005521626171149 16994733 274 16155101683520945965 19611394 137 17394460533813985610 20764821 26 18123189271266263156 21033648 144 18342181059596530318 21049683 271 17614288088198716739 21095088 737 18338508660357299253 22907989 373 18341601604036408531 22956985 138 16457433724693476490 25019877 29 16842500112954414647 3380486 145 18264783219376835667 4144715 1 18336553725232808370 469060 322 18193011523519594666 4756261 7 18126877957353609361 497634 4 17845389871353043963 50150288 127 16700921322078101792 508706 21 18412545388563690080 57527585 103 17097518589321169931 6371009 1 18121197814989277538 > 568.1 12.43 6.07 1.27 22.6 1.05 -0.26 4.28 -1.42 -4.19 0.88 -1.7 0.76 1.19 > 1248.004 > 310.7 > 2 5 10 $$$$