69529142 -OEChem-03282417233D 30 31 0 0 0 0 0 0 0999 V2000 -3.8938 0.1111 -2.0922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.6037 0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -1.9831 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -0.9857 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 1.2025 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 0.2103 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 1.6951 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 1.5311 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 0.7116 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -1.0836 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.1114 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.5927 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -1.4738 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 0.2313 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 1.5630 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -0.0669 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -2.7853 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 1.7556 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 2.6258 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.3869 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 1.5441 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 2.1236 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -2.4911 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -0.6428 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 0.1736 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 2.5899 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -0.3901 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -3.4453 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -2.1569 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -3.4003 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 69529142 > 0.6 > 1 55 63 30 25 79 4 60 37 44 23 51 31 33 36 69 5 15 62 68 11 39 64 71 41 13 34 72 74 48 14 57 38 18 3 2 73 29 54 75 76 45 59 7 28 19 65 40 35 24 22 10 50 58 66 70 26 46 53 61 27 16 56 43 9 47 17 21 49 42 77 12 52 6 20 8 67 32 78 > 19 1 -0.29 10 0.08 11 -0.15 12 0.31 13 -0.15 14 0.29 15 0.16 16 0.47 17 0.28 2 -0.36 22 0.15 23 0.15 26 0.15 27 0.15 3 -0.36 4 -0.62 5 -0.62 6 0.08 7 0.28 > 5 > 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 5 16 cation 6 4 5 9 12 15 16 rings 6 6 9 10 11 12 13 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0424EE3600000001 > 59.1478 > 30.483 > 10608611 8 18341618174009511696 11543360 7 16845568725252478388 12119455 92 17604141545604185365 12138202 97 18260546757703159995 12670546 177 18060416906616038317 12730499 353 18044381513890373105 12892183 10 12180146266677706605 13380535 76 18413111640998626970 13583140 156 17022622004652514993 14576447 43 17917698115666395869 14897335 6 18412265034362005360 14911166 2 18270130019710019684 15209294 21 13262398847383918701 16945 1 18198080100783969962 17349148 13 18272079462252542370 17357779 13 17977091681316807671 18186145 218 18336823104879246229 200 152 17346599685650311942 20602899 9 16272214093255448255 20645477 70 18060146435778193118 21524375 3 18410856516690259627 21634736 98 17844225510557001293 22182313 1 18127711489755703278 231179 274 17603579712263399580 23382010 3 18341884199798805121 23402539 116 18342172228690218852 23402655 69 18130223749028766949 23559900 14 18413111671843827466 25 1 18339359665214004951 2748010 2 18200043957357927162 2871803 45 18341315735740404629 4028521 119 18335976519701831861 4175511 318 17530684316535602853 4990 188 17703795777735244788 633830 44 18340206276530579485 69090 78 18412827975419621400 81228 2 17971759032425311323 83771 10 9511458913991492880 9709674 26 18272942608839759006 > 330.02 8.02 2.21 1.13 0.36 1.2 -0.43 -2.97 -2.79 0.73 0.71 1.13 0.17 0.36 > 688.262 > 189.1 > 2 5 10 $$$$