9809729 -OEChem-05042406293D 72 76 0 0 0 0 0 0 0999 V2000 6.0817 -4.3716 -0.4372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 3.8936 -0.7446 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4106 3.0751 -0.3481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.9118 0.9336 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -1.9735 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.4670 -2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -1.4922 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -4.2762 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -2.5965 -1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.5669 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 0.6411 0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -0.6834 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 3.0236 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 2.0169 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 3.7673 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7222 2.6840 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 4.4313 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 3.4294 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 2.3238 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 1.6859 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 1.0120 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -0.2677 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 0.5069 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -1.2601 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -2.0839 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.3980 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 0.1320 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -0.3283 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1328 0.0458 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7713 1.3524 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 1.3811 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -2.3562 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -3.0421 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 -2.0917 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -3.1783 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 -0.3471 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 2.3158 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4534 0.6257 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1221 1.9372 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -2.9706 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -2.7717 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -1.6696 -2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 3.7677 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 1.5550 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 1.2079 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.0680 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 4.5314 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 1.9272 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 3.3856 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 5.2342 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 4.8982 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4736 2.7079 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 3.9504 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 3.0540 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 1.5662 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 2.4454 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 0.9308 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 1.5698 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -0.7631 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 2.2355 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -3.6787 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -2.2842 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 -2.3290 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7357 -1.3654 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4933 0.3353 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -2.6292 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -3.8286 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -2.4723 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -1.8786 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -0.6064 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -1.9124 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -4.8763 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 25 1 0 0 0 0 5 41 1 0 0 0 0 6 32 1 0 0 0 0 6 42 1 0 0 0 0 7 28 2 0 0 0 0 8 40 1 0 0 0 0 8 72 1 0 0 0 0 9 40 2 0 0 0 0 10 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 58 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 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 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 33 2 0 0 0 0 26 32 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 40 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > 9809729 > 1.2 > 1 57 37 50 118 123 131 106 96 109 130 22 77 34 95 136 75 100 27 45 40 70 31 88 114 94 36 90 135 89 113 9 73 83 99 98 127 97 105 10 134 108 28 120 7 17 132 52 103 30 92 53 46 72 15 104 107 111 39 43 87 119 125 102 44 6 8 128 129 85 25 78 66 121 63 62 110 116 101 80 67 126 59 21 32 112 4 55 91 54 76 117 24 48 84 68 93 42 58 33 133 47 61 122 86 16 26 64 60 41 13 69 115 124 35 51 12 82 19 65 20 74 5 14 81 29 79 18 71 11 3 38 56 49 23 2 > 41 1 -0.18 10 -0.57 11 -0.49 12 0.05 2 -0.18 20 0.18 21 -0.14 22 0.17 23 0.44 24 0.05 25 0.08 26 -0.15 27 -0.24 28 0.71 29 -0.15 3 -0.18 31 -0.15 32 0.08 33 -0.15 34 0.32 35 0.18 36 -0.15 37 0.18 38 -0.15 39 0.18 4 -0.08 40 0.66 41 0.28 42 0.28 5 -0.36 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 7 -0.57 72 0.5 8 -0.65 9 -0.57 > 12.2 > 13 1 11 donor 1 12 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 40 anion 5 12 27 29 30 31 rings 5 4 10 21 22 23 rings 6 13 14 15 16 17 18 rings 6 24 25 26 32 33 35 rings 6 29 30 36 37 38 39 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0095AF4100000001 > 107.4749 > 66.127 > 10050765 1 18410291410673681707 11093857 5 17532389718831269739 11181472 205 18272093760130982817 12522641 33 18410578431492759036 12539765 74 18263931098134516492 14068700 686 17908975857806853145 14118638 360 18341606083866607431 15064986 266 18411982490835672111 15347591 1 18411136957028693063 15439362 3 18408887369634361432 19315958 150 18407761426583167173 23559900 14 18201430359831960315 24771293 8 18114460179781229140 335507 130 18265337390358840957 3411729 13 18408882962876544632 4073 2 18187646955101742627 5109719 28 18262810682479106072 9831232 110 18201158724678741663 99344 41 18336826498199322196 > 829.51 28.26 6.17 1.62 31.18 0.15 0.11 20.94 6.22 -9.42 1.1 -3 -1.45 0.95 > 1758.569 > 471.5 > 2 5 10 $$$$