9830676 -OEChem-04242410353D 75 79 0 0 0 0 0 0 0999 V2000 6.0495 -4.3765 -0.4671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.3819 3.0858 -0.3982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 1.9240 0.9559 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -1.9751 2.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -1.4751 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 -2.4597 -2.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 -4.2713 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -2.6021 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -0.5512 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 0.6647 0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -0.6752 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 3.0195 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 2.0065 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 3.7661 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 2.6668 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 4.4235 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2377 3.4151 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 2.3265 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 1.6859 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 1.0188 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -0.2583 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 0.5246 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.2541 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -2.0841 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 0.1341 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -1.3891 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 0.0540 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 1.3583 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -0.3227 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 1.3855 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 2.3210 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -2.0811 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -2.3508 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 -3.0458 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 -0.3372 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -3.1792 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1001 1.9441 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 0.6347 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 3.7327 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -2.9683 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.7677 2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -1.6674 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 3.7611 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.5420 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 1.2000 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 3.0699 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 4.5345 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 1.9058 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 3.3654 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 5.2238 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 4.8926 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 2.6960 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 3.9312 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.5715 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 3.0614 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 0.9264 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 2.4427 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 1.5906 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -0.7495 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 2.2386 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -2.2679 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7356 -2.3144 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -3.6870 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -1.3540 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4756 0.3459 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7734 4.4259 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8692 3.9993 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 3.8877 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -2.6179 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -3.8264 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -2.4699 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 -1.9083 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.6029 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 -1.8833 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -4.8767 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 41 1 0 0 0 0 5 29 2 0 0 0 0 6 33 1 0 0 0 0 6 42 1 0 0 0 0 7 40 1 0 0 0 0 7 75 1 0 0 0 0 8 40 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 29 1 0 0 0 0 10 58 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 34 2 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 33 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 60 1 0 0 0 0 31 37 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 9830676 > 1.2 > 1 126 103 43 106 86 31 75 30 28 24 41 125 123 101 85 114 98 25 87 38 40 99 47 63 12 55 36 53 105 127 37 104 84 15 35 112 13 78 116 34 21 115 79 66 45 119 89 100 121 50 107 44 108 33 94 18 72 64 77 11 80 92 111 65 71 122 74 76 67 27 62 93 70 96 32 120 10 118 88 97 57 109 54 20 61 58 73 42 51 110 124 49 17 6 102 16 90 69 91 7 95 113 68 59 46 83 117 56 60 23 82 26 14 39 3 22 52 29 9 81 5 2 8 4 48 19 > 41 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.18 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.24 26 -0.15 27 -0.15 29 0.71 3 -0.08 30 -0.15 31 -0.14 32 0.32 33 0.08 34 -0.15 35 -0.15 36 0.18 37 0.18 38 -0.15 39 0.14 4 -0.36 40 0.66 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 75 0.5 8 -0.57 9 -0.57 > 12.2 > 13 1 10 donor 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 40 anion 5 11 25 27 28 30 rings 5 3 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 26 33 34 36 rings 6 27 28 31 35 37 38 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0096011400000001 > 105.6112 > 66.126 > 10050765 1 18410854391135459955 11093857 5 17532108243859833843 11181472 205 18272375235118249473 12522641 33 18410859906469482700 12539765 74 18263649618852269500 14068700 686 17908975857806846641 14118638 360 18341324608910982783 15064986 266 18411981387034325815 15347591 1 18411136957012875279 15439362 3 18408887369629080184 19315958 150 18408042901559851865 23559900 14 18201712930014820923 24771293 8 18114178704767601724 335507 130 18265054815870515509 3411729 13 18408882962876551136 4073 2 18187646950806788323 5109719 28 18262529207512951392 9831232 110 18129101130667181007 99344 41 18336545018927637732 > 827.64 28.13 6.12 1.63 31.48 0.08 -0.12 -21.19 -6.49 -9.53 -1.09 -3.02 1.45 1.03 > 1761.329 > 468.6 > 2 5 10 $$$$