2657 -OEChem-05042418363D 54 57 0 1 0 0 0 0 0999 V2000 -0.9014 -3.1722 1.6746 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 -0.1669 1.9260 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 3.1275 0.6890 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -2.0786 -2.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 -0.2043 -2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -2.0529 -2.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -2.3408 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 -0.1958 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 2.3256 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 3.8089 -0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -1.8820 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -1.6349 -0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 1.9678 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -1.2115 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 1.1436 1.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 2.8781 -0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 1.3479 -0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 3.5529 -1.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.9515 0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8996 -2.4506 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0920 -2.0936 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -1.6647 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 -1.7840 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -2.2627 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -1.4804 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -1.3581 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.6710 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -0.7408 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 1.1189 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 0.7051 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 1.5038 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 1.9347 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 2.1224 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 3.0256 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 2.6279 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -0.7937 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.9638 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -3.5226 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.4230 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.9520 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -1.0161 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 -2.3748 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0403 -1.1671 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 0.0398 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 1.2254 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 3.4288 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 1.8909 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 1.0655 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 2.8303 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -1.3007 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -1.5029 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 -0.0065 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 3.3001 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 4.5328 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 14 28 2 3 0 0 0 15 29 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 46 1 0 0 0 0 17 30 1 0 0 0 0 17 35 2 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > 2657 > 1.2 > 4 1 328 346 468 367 236 568 244 548 56 111 493 254 166 151 291 417 589 290 240 384 355 540 534 32 584 522 48 538 456 271 363 293 423 359 476 18 20 120 506 532 33 84 612 116 143 354 179 148 192 216 47 107 380 603 13 273 454 303 248 394 26 478 86 138 310 500 210 17 191 341 75 298 424 2 80 153 531 213 339 421 197 9 44 443 586 434 245 10 104 571 338 415 458 469 66 392 12 223 587 431 390 467 90 258 36 169 315 374 212 250 565 502 103 27 67 182 62 232 11 41 533 608 16 580 347 277 50 485 57 287 74 463 21 480 72 537 168 362 306 194 78 370 30 128 551 180 592 176 202 79 381 102 309 49 100 251 203 539 283 15 146 278 73 132 521 60 108 249 292 492 122 535 195 572 37 59 173 408 65 459 605 375 407 350 295 141 14 118 336 175 311 189 557 45 5 70 377 31 19 39 320 170 76 358 68 7 260 24 35 55 82 332 304 61 187 172 3 185 129 324 214 422 193 6 > 42 1 -0.45 10 -0.57 11 -0.39 12 -0.65 13 -0.44 14 -0.51 15 -0.66 16 -0.41 17 -0.57 18 -0.88 19 0.44 2 -0.37 20 0.28 21 0.58 22 0.12 23 -0.28 24 0.37 25 0.37 26 0.71 27 0.63 28 0.54 29 0.64 3 -0.08 30 0.14 31 -0.11 32 0.37 33 0.78 34 0.63 35 0.46 36 0.28 4 -0.57 41 0.37 44 0.5 45 0.15 46 0.37 5 -0.65 53 0.4 54 0.4 6 -0.57 7 -0.57 8 -0.22 9 -0.57 > 9.6 > 17 1 10 acceptor 1 12 donor 1 14 acceptor 1 15 donor 1 16 donor 1 18 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 17 18 35 cation 3 5 6 26 anion 4 11 19 20 21 rings 5 3 17 30 31 35 rings 6 1 11 19 22 23 24 rings 6 13 15 16 29 33 34 rings > 36 > 0 > 2 > 0 > 1 > 0 > 1 > 8 > 00000A6100000004 > 91.7855 > 86.606 > 10670039 82 18269282429552871860 11513181 2 18202291337597667702 11578080 2 17242154774985436511 12107698 1 18410291432729228426 12422481 6 18269857396729523993 14117953 113 18339364045949538452 14279260 333 18335419012221678114 14705955 166 16878505614144208173 14840074 17 18199481028974378889 14950920 106 17967529107929646626 15968369 153 18059280063628404097 17492 54 17983830339228129237 20764821 26 18131061671288690640 21133410 90 17346308319554356488 22122407 14 18409733979769287763 23227448 37 18340768144173217651 3298306 158 18340482271140102825 338550 245 18408887356438665024 392239 28 18261967288214115643 508706 21 18408878551539028072 > 671.48 13.55 4.76 2 15.84 2.94 -0.89 3.95 1.26 -0.47 -0.25 -1.65 -1 -1.09 > 1400.813 > 384.1 > 2 5 10 $$$$