60553198 -OEChem-04202411453D 69 72 0 0 0 0 0 0 0999 V2000 -3.2925 1.0262 0.5744 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -2.0220 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -3.1360 -1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 1.5875 1.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 2.2628 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 -1.0257 1.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -2.6415 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.2902 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.0061 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 1.9800 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 1.6875 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 1.8479 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 0.7685 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.4743 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -0.6256 2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 3.5163 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 1.6424 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 3.7264 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 1.8524 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.8942 -2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -1.7017 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -2.0213 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 -2.6478 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -2.1815 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -3.0387 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -1.2579 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -2.4808 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -2.1607 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -2.9412 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 -2.6201 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -2.4603 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 -0.1038 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 0.2005 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 1.3769 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 1.9268 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 1.9728 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 3.3749 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 3.0833 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 1.4895 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.9242 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 2.5763 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 2.1036 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 0.6070 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 1.8186 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.8438 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 0.7807 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 0.9974 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -0.6596 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -1.3535 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 4.1837 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 0.8127 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -0.7302 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 4.5387 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 1.2021 -3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 3.0569 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 -2.7171 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -3.3861 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -2.1080 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -4.0753 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -2.4114 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 -1.2055 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -1.1318 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -2.0337 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -2.5255 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.8473 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -2.5658 -3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -0.3877 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 1.7985 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 2.8142 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 35 1 0 0 0 0 2 21 2 0 0 0 0 3 29 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 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 15 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 64 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 60553198 > 1.6 > 1 57 91 111 127 6 102 117 5 18 121 131 14 64 71 129 85 123 109 82 34 61 68 95 116 115 51 112 96 55 106 80 88 58 110 76 24 105 124 90 27 83 94 65 54 128 101 43 3 84 7 66 9 119 93 46 99 38 118 92 98 47 52 77 25 75 78 97 126 59 108 114 40 79 28 67 32 62 41 107 19 104 36 69 30 12 81 89 37 130 74 70 29 113 23 31 86 42 44 53 49 10 73 33 11 35 48 26 8 2 22 60 56 39 13 122 21 120 125 72 20 63 50 4 45 16 100 17 15 103 87 > 47 1 -0.08 10 0.37 11 0.37 12 0.27 14 0.1 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 24 -0.15 25 0.06 26 0.18 27 0.12 28 -0.15 29 0.57 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.11 4 -0.81 5 -0.84 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 58 0.15 6 -0.73 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 8 0.27 9 0.27 > 14.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 5 1 32 33 34 35 rings 6 14 16 17 18 19 20 rings 6 22 24 27 28 30 31 rings 6 4 5 8 9 10 11 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039BF7EE00000001 > 85.2501 > 50.749 > 11513181 2 17703806824781761127 12156800 1 17677619665699709454 12422481 6 18411135852931532282 13383668 262 12296452220581162536 13947930 73 17320681787740696786 14020679 6 17334782981132725329 161222 619 18128810850500552301 20587220 17 17273413864435310513 20764821 26 18186527592287839165 21133410 90 17341505799478335813 22121540 332 17631748101235433948 24941158 1 16199054737132207390 25223398 141 17825960225785822638 3459 110 18409721846576152201 3493558 16 17917724478028537547 469060 322 18040720233820155535 4742675 86 18129639989815871671 508706 21 18262227837909387927 513202 73 17749656412119350752 > 692.47 10.51 5.3 3.01 1.54 0.34 0.68 1.91 -8.59 -2.2 2.36 -1.11 -1.66 2.27 > 1448.151 > 391.4 > 2 5 10 $$$$