4836130 -OEChem-04242402223D 47 50 0 1 0 0 0 0 0999 V2000 4.2111 -0.8537 -1.4536 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -3.8274 -1.1211 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.8120 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -0.7777 2.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 0.2012 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -1.6273 0.8182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -1.8626 -0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.4927 -0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.4969 -0.8455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -2.6906 0.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0720 -2.3262 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -2.3974 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -1.4699 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -1.0567 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 -2.2713 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -0.7016 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -0.8523 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.1478 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -0.1446 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -0.2953 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.0585 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 2.4853 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 2.2245 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 3.7476 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 3.2102 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 4.7332 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 4.4646 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 2.9237 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 0.7658 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -3.7524 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -1.7926 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -3.2182 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.8143 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -1.1445 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 -0.1439 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 1.8454 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 0.4847 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 1.2761 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 3.9713 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 5.7097 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 5.2423 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 2.1543 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 3.8134 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 2.5783 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 1.7187 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 0.0550 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.9808 -3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 4836130 > 1 > 54 358 425 414 209 298 409 218 412 121 486 651 133 197 607 630 60 534 614 569 526 344 271 718 677 120 213 713 422 610 764 137 657 740 9 231 751 100 757 376 31 124 211 131 219 459 561 525 642 350 2 70 673 617 129 715 208 580 326 659 508 240 431 22 529 77 711 434 606 566 36 307 202 5 207 337 482 744 668 523 447 546 170 203 635 574 485 212 268 405 588 530 426 96 125 737 637 605 112 362 11 198 280 492 341 509 246 528 55 449 130 701 349 695 66 748 339 762 221 698 21 346 490 92 50 334 453 432 705 430 282 332 560 210 308 427 527 191 287 65 251 113 402 685 311 52 662 8 158 632 750 39 407 47 151 364 1 476 627 669 613 330 442 629 536 3 360 10 372 267 117 214 265 707 91 553 540 458 57 392 127 450 103 354 220 469 328 473 183 190 44 378 82 236 20 742 375 148 542 7 329 159 511 43 53 370 692 171 228 489 456 494 439 327 59 179 48 16 342 64 147 269 279 696 443 49 61 98 173 23 227 217 674 27 115 62 488 709 72 689 335 216 105 68 186 25 421 262 81 80 73 > 38 1 -0.28 10 0.36 11 0.06 12 0.57 13 0.57 14 0.12 15 0.58 16 -0.15 17 -0.15 18 0.64 19 0.08 2 -0.38 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.24 7 -0.3 8 -0.51 9 -0.55 > 5.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 8 9 18 cation 5 1 7 8 15 18 rings 5 6 10 11 12 13 rings 6 14 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0049CB2200000036 > 95.07 > 50.748 > 10256941 240 16975027676797104161 10653451 467 16893986012568125027 10675989 125 18338505439533682781 12156800 1 17831556714375290696 12769317 202 18186514397715996359 12788726 201 17616806635582944081 13140716 1 18050576436983309744 138480 1 18339936960490245624 14150022 121 17107861425185858970 14251757 17 18333452066668987433 14537116 161 17832672731942869397 17974551 9 17170933028453729832 19930381 70 18195820775950224819 20764821 26 17979082909237294420 20775438 99 17767081601662875023 21857420 4 17111512915959575469 22122407 14 18196960824271125817 23536364 44 17973727978261214502 238 59 18266164197074629541 3298306 158 18189605219612709029 3493558 16 15155225823004204415 3524813 1 17967535683350269359 354706 35 17615664659661382565 3610482 184 17109639314134604422 463206 1 17977106755908451892 5171179 24 18057322791708673234 5969126 39 18053388700329011862 7399639 24 17544493301954516162 9981440 41 17621315067069290952 > 566.97 8.18 5.89 2.05 6.17 7.45 -0.19 -3.32 5.46 -6.34 -0.88 1.99 -1.07 1.02 > 1211.213 > 317.3 > 2 5 10 $$$$