68698352 -OEChem-04262401123D 76 80 0 1 0 0 0 0 0999 V2000 1.0299 3.6364 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 0.8254 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.7247 1.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -3.1653 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 1.8548 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 0.9223 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 2.7646 -0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -4.2742 -1.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -1.4434 1.9415 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0449 -2.2636 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9169 -2.3108 3.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -3.1049 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -3.1244 3.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -3.9586 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 2.2586 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 1.0258 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 3.2361 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.3912 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 3.4539 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 1.0227 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 2.4267 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 0.4701 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -3.4537 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 1.1052 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 2.5913 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 2.0572 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 2.2850 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 -2.8219 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 0.6129 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 2.9491 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 1.2966 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 2.4660 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -3.4798 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -1.5769 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -2.8927 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.9897 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -1.6476 -3.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 1.5806 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 -0.7247 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -1.5088 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -2.9904 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -1.6780 3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -2.4263 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -3.7918 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -2.4458 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -3.7813 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -4.4616 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.7472 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 2.8073 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -1.3021 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 1.2908 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.2669 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 2.9242 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 4.2050 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -0.6657 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 0.4050 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 4.4413 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 3.4834 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 0.3758 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 1.0360 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 2.7837 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 2.3767 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.0292 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 -0.2899 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -4.4479 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -4.7303 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 3.8665 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.0533 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -4.4808 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -1.0557 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -3.4118 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.0194 -3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -1.1912 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5005 1.0616 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6272 1.6108 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6194 2.5817 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 31 1 0 0 0 0 2 38 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 10 1 0 0 0 0 4 23 2 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 5 63 1 0 0 0 0 6 22 2 0 0 0 0 6 26 1 0 0 0 0 7 26 2 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 27 30 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 68698352 > 1.2 > 1 82 52 59 13 71 33 90 74 32 79 60 85 75 36 9 93 56 6 58 72 45 78 35 25 73 28 76 84 65 51 62 46 48 54 39 86 69 94 27 77 44 63 18 91 23 8 43 41 67 29 83 14 61 88 34 92 24 37 5 31 68 26 80 12 19 66 42 47 4 16 38 81 87 89 3 30 2 53 7 20 70 49 21 57 17 10 22 64 11 40 55 50 15 > 39 1 -0.57 10 0.25 15 0.3 2 -0.36 22 0.41 23 0.41 25 0.54 26 0.71 27 0.31 28 0.09 29 -0.15 3 -0.87 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.7 5 -0.73 50 0.4 6 -0.62 63 0.37 64 0.15 65 0.4 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.85 9 0.37 > 10.6 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 8 donor 3 3 6 22 cation 3 4 8 23 cation 3 6 7 26 cation 6 24 27 29 30 31 32 rings 6 28 33 34 35 36 37 rings 6 6 7 22 24 26 27 rings 6 9 10 11 12 13 14 rings 7 15 16 17 18 19 20 21 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 041840F000000001 > 129.2972 > 66.145 > 10305334 12 18260539065675176930 10816530 23 17843959471861966952 12156800 1 17460624595054828858 12160290 23 17906202850421051825 12422481 6 17911267183593159850 12522641 33 18343585144540624237 12597179 24 18342744043413772445 12788726 201 17833529568605006608 1361 2 18272655614613762748 14114207 22 17533469310674350410 14725015 67 18190461554776906992 15274700 242 17972285587115893568 15444296 8 17684955856858384274 15664445 248 17694500347467118493 15815584 197 18042421157292541913 15968369 26 18188507834061992061 16114785 44 17981593086014806576 21133665 82 18335136463434324800 3298306 158 18409735032294796324 38695281 34 18412821374508827889 4093350 32 18059297540108911065 5080951 261 17763142077323181840 6376802 137 17406294135451008318 6669772 16 18342177739185838615 86090 222 18265068967281522732 > 740.4 11.54 6.37 3.03 7.13 3.14 0.29 -16 2.91 -2.7 -0.09 -1.97 4.47 2.32 > 1587.652 > 401.8 > 2 5 10 $$$$