46944074 -OEChem-04262406533D 65 69 0 0 0 0 0 0 0999 V2000 4.8607 4.7678 0.0330 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 5.2584 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 4.9467 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -5.5418 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 1.1853 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5600 2.5985 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -1.5635 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -3.3166 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -5.0619 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 2.6514 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 0.5401 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 3.1813 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5513 1.1376 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 0.4994 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8304 3.1529 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -0.7523 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 1.0675 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -0.8677 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -1.5909 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -1.4357 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.3839 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.8893 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.9493 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -1.0531 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -3.0562 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -3.7001 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 0.3529 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -2.1481 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 0.8956 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 1.1681 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 3.0687 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 2.2535 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 2.5260 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -5.8971 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 5.5424 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -7.3542 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 3.0474 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 3.0230 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 0.6762 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 -0.5394 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 4.2726 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5312 2.9611 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3862 0.7002 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6792 0.8514 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8507 4.2391 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6643 2.7449 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0127 2.9402 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.2025 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 2.0306 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -2.3948 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 0.8492 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 0.1916 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -3.5205 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -2.1603 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 -5.4755 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 0.2763 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 0.7638 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.6560 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 3.1435 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 5.3489 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 5.1392 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 6.6167 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -7.9614 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -7.5397 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 -7.6405 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 31 1 0 0 0 0 1 35 1 0 0 0 0 4 34 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 23 2 0 0 0 0 8 28 1 0 0 0 0 9 26 1 0 0 0 0 9 34 1 0 0 0 0 9 55 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 17 21 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 46944074 > 1 > 1 23 11 17 4 14 28 13 19 20 5 26 12 21 18 6 22 2 25 16 27 10 8 9 15 3 24 7 > 48 1 1.2 10 0.37 11 0.37 12 0.27 13 0.27 14 0.1 15 0.27 16 -0.15 17 -0.15 18 0.03 19 -0.03 2 -0.65 20 -0.15 21 -0.15 22 -0.18 23 0.14 24 -0.2 25 -0.15 26 0.15 27 0.05 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.57 35 0.11 36 0.06 4 -0.57 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 0.33 8 -0.57 9 -0.54 > 7.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 9 donor 3 7 8 23 cation 5 7 8 23 24 28 rings 6 14 16 17 18 20 21 rings 6 27 29 30 31 32 33 rings 6 5 6 10 11 12 13 rings 6 7 19 22 23 25 26 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4F4A00000001 > 113.8245 > 61.032 > 10411042 1 17329991292010301199 10673678 19 18411142437411997193 10675989 125 18412543193587846056 10816530 23 18408888438707432619 10937287 8 18338797939637557818 11059845 2 17979885484818413568 11062273 19 18122353376173225902 11135609 127 18411412883113307741 11374522 174 18189350102502901693 11505856 67 17981318207728398791 12107183 9 18191567853075873768 12677640 9 17762904668389070949 13944108 23 18411421687844114044 14068700 686 18336833078321477779 14400156 413 18121769535989324997 14790565 3 18411138060756101871 14937079 2 18410291381690650682 15198563 99 17476080601757877614 15320295 198 18046063749374713141 15320467 1 18194401095780477964 15400415 2 18410855503442552721 15439362 3 18411702123627967492 15484559 13 18269845229082627166 15890870 6 18410296891716999060 15979999 66 17836935494888339510 16096371 109 18337961065407658227 17899979 129 18409453591852514408 19053607 189 18339632464389381792 19301679 30 17112404516458032779 19302320 297 18335135393244052784 19319366 153 18272081661223504875 19427546 62 18410293626961663786 20691028 202 18338234997779037148 21344244 78 17692513534114545794 22311459 1 18267303123496260291 23569914 152 17915207692746726276 23845131 108 18408887351653412347 255183 451 17481146696188791151 27425 322 18341897402402089063 283562 15 17542780263345161394 3534868 343 17700697259816391169 354706 132 18050292758778735980 3627633 1 16897367512733017375 376196 1 18333449837296475419 397830 11 18187098243624225673 4073 2 18261119518211478011 44555599 121 17984989198677682441 4760202 170 17832412104626649413 5109719 28 18338528516613938913 5219985 13 18340484568657052901 53794403 172 18411138030538057716 550186 72 17329147386780644326 5951187 136 18271816704785584308 6036956 94 17903636624767791637 6176135 31 18337662096592223328 6695519 79 18196119783358439859 6697151 62 17468734318560855663 7808743 9 17977663440242495048 9555976 147 17761742437886219624 9849439 229 18339635763039809040 9961470 85 18270391828343264344 > 702.2 18.02 10.54 0.87 37.81 10.3 0.05 -32.61 -1.01 -12.56 -0.4 -0.61 -0.65 0.06 > 1523.386 > 387.8 > 2 5 10 $$$$