26987040 -OEChem-03292406283D 33 35 0 0 0 0 0 0 0999 V2000 5.7453 -0.0646 0.6288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -1.6336 -0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -0.8168 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 -2.1925 -1.6707 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5757 -2.9154 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 1.3160 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 2.6121 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 1.2110 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 2.5681 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.9819 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 0.3782 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 0.7828 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.2929 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.9209 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 3.7478 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -0.6288 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 -0.6067 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 1.5850 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 0.3103 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 -1.0618 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -2.4577 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -1.9869 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -2.7563 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 1.5016 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -1.0330 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 2.9181 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 3.9119 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 3.5745 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 4.6417 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 2.3278 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -0.4679 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 -3.1588 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -3.6702 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 22 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 M CHG 1 4 -1 M END > 26987040 > 0.6 > 3 28 12 24 11 29 21 25 15 33 20 34 2 31 10 7 13 27 14 32 18 30 16 17 6 19 26 22 1 8 5 23 4 9 > 30 1 -0.18 10 0.12 11 0.62 12 -0.11 13 -0.15 14 -0.15 15 0.06 16 -0.18 17 0.09 18 -0.15 19 0.18 2 -0.28 20 -0.15 21 -0.15 22 0.98 23 -0.01 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.9 5 -0.9 6 -0.11 7 -0.51 8 0.03 9 0.37 > 3.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 4 5 22 anion 5 2 17 20 21 23 rings 5 6 7 8 9 11 rings 6 10 13 14 16 18 19 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 019BCA2000000003 > 75.4535 > 45.738 > 108634 29 17969226792601123978 11370993 144 17917438575282909457 11552529 35 17703224152322392703 11963148 33 18336819901288298514 12403259 226 18411133628159902920 12422481 6 18129401336254173435 12549972 3 17773010008902623769 12553582 1 18266739280257739293 12596602 18 16629968865974698186 12623949 98 17916322656569379063 12892183 10 17917434288863590601 13140716 1 18269556039769262704 13255334 9 18411703162292712814 13544653 18 18336547217760391685 13583140 156 18131056126459634700 13690498 29 18267039283866160414 13911882 115 18273498975025124694 14790565 3 17328869206118514797 14863182 85 17975136757625927676 15042514 8 18336552625562560849 15352361 1 18337389443672744163 17349148 13 17530963605120687496 17492 89 18409445852147120402 1813 80 17676773158079801613 19141452 34 18342742936134811251 20286276 3 18339366258168672060 21065198 57 18339357444705980536 21267235 1 18336833090382725842 221490 88 18341332206591681948 23402539 116 18187638128521942561 23557571 272 18334006198980846621 23559900 14 18339071606179497744 314194 84 18123190371051703795 316301 35 18337106770574601794 3421961 26 18194403527232516953 3737641 26 18342185491554061914 44062 13 18193842535209254094 463206 1 18120093033452947243 474 4 9222966854457518243 5104073 3 18270393885315685624 6433294 58 18339923710416566706 7399639 24 18197200637432217688 7970288 3 18263360472547347835 9709674 26 18341045212323721580 > 441.76 11.53 3.76 0.92 2 0.89 -0.08 -7.92 1.73 -2.37 -0.67 0.21 -0.26 1.66 > 961.962 > 241.9 > 2 5 10 $$$$