69608192 -OEChem-04232416033D 60 63 0 0 0 0 0 0 0999 V2000 -3.5775 -2.6980 -1.1122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5374 0.4109 -3.0156 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -0.6410 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 4.6435 0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 3.7081 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -2.2098 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -4.5701 0.7015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 6.8830 0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -5.7761 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 3.8491 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 2.4860 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 5.3191 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -1.8177 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -1.0389 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 0.7435 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 0.8948 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.3018 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 2.4401 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -2.3791 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -0.8671 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 0.0716 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -1.9897 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -0.4775 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1342 1.2099 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 0.0257 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -3.4251 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 0.5756 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 1.3555 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 5.5456 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -3.3755 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 0.7168 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1742 1.4969 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3889 1.1774 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1416 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 -2.1615 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -4.5941 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 -5.6919 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 3.4196 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 3.3187 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 4.5461 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 5.7665 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 5.8654 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 1.2748 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 1.1891 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.3068 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 3.3551 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -3.1107 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.4240 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 0.2569 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -1.5649 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 1.1742 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -0.9255 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 0.2175 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 1.6065 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 1.8553 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3787 1.2872 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -4.6702 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 7.6125 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 7.1834 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -6.6261 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 29 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 40 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 26 2 0 0 0 0 7 37 1 0 0 0 0 8 29 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 36 1 0 0 0 0 9 37 2 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 29 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 3 0 0 0 0 36 57 1 0 0 0 0 37 60 1 0 0 0 0 M END > 69608192 > 1.2 > 1 95 50 89 54 49 15 57 82 83 70 81 80 64 94 20 18 43 85 88 86 31 40 46 96 32 13 52 93 71 87 16 45 22 29 75 6 53 63 67 68 91 14 39 60 59 58 72 55 44 47 84 34 78 30 28 24 41 27 69 90 38 8 3 35 9 11 51 74 12 65 66 76 2 37 21 77 33 26 42 17 36 10 25 62 79 23 92 19 48 73 61 7 56 4 5 > 54 1 -0.18 10 0.37 11 0.1 12 0.06 13 0.1 14 0.08 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.07 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.57 3 -0.36 30 0.07 31 0.19 32 -0.15 33 -0.15 34 -0.07 35 -0.07 36 0.16 37 0.47 4 -0.57 40 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.37 6 -0.6 60 0.15 7 -0.62 8 -0.8 9 -0.62 > 9 > 12 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 8 donor 3 6 7 26 cation 3 7 9 37 cation 6 11 17 18 21 24 25 rings 6 13 14 19 20 22 23 rings 6 16 27 28 31 32 33 rings 6 7 9 26 30 36 37 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0426230000000001 > 117.4772 > 61.033 > 10675989 125 18410580552757853362 11374522 175 18410857625377475521 11828042 226 18409736188221423209 14117953 113 18411424986779274366 14415360 78 18265606770449566980 14747282 540 18186810188657897972 15082195 135 18340484482689265515 15219648 89 12902642985309542495 15320295 198 18260277372806329381 15320467 1 18339092523087019456 15351339 4 18261954025139243416 15890870 6 18336274513592397740 21133410 127 17469883749718657940 21133410 38 18128000549687123688 23522609 53 17773612511958245675 23569914 2 17098017664974685293 3388396 114 18340779126368157416 3534868 343 17842562846701559914 3882209 13 17973710391045422586 58902169 19 18131627868247632055 > 719.4 21.42 9.45 1.49 34.2 4.42 0.43 15.08 11.69 -15.71 -2.49 2.5 0.28 -0.2 > 1545.325 > 393.3 > 2 5 10 $$$$