22394454 -OEChem-04262404243D 38 41 0 0 0 0 0 0 0999 V2000 -7.4595 -0.8233 1.2811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 0.5588 0.7147 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 1.7436 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 3.5294 1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 3.6300 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 0.7036 -0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 2.1355 -0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -0.5936 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -0.5867 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 1.1336 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.5281 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 0.7586 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -1.7605 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -1.8027 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 1.0722 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -2.9781 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -2.9549 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -0.0094 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 2.9395 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.4646 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -4.2705 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -0.2161 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -1.5059 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 -1.8632 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 -0.8326 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 0.4688 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 2.1214 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 1.1103 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.7583 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -1.8212 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.8729 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 -0.9848 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -4.4375 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -4.2734 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -5.1115 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -2.1773 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 4.4956 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 -2.8295 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 20 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 M END > 22394454 > 0.8 > 1 27 22 39 5 17 34 35 10 33 26 7 37 25 32 20 14 31 28 38 30 3 4 19 24 9 29 36 8 15 23 21 6 2 18 13 40 16 12 11 > 32 1 -0.12 10 0.44 11 -0.24 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.14 17 -0.15 18 -0.15 19 0.81 2 -0.08 20 0.14 21 0.14 22 0.04 23 -0.15 24 -0.15 25 0.16 28 0.15 29 0.15 3 -0.02 30 0.15 31 0.15 32 0.15 36 0.15 37 0.5 38 0.15 4 -0.65 5 -0.57 6 0.05 7 -0.41 8 -0.15 > 4 > 9 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 4 5 19 anion 5 2 22 23 24 25 rings 5 3 7 15 18 20 rings 5 6 8 9 11 12 rings 6 8 9 13 14 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0155B65600000001 > 37.0885 > 45.825 > 10554248 39 18041276665168152871 1100329 8 16464721313953392790 11070050 100 17772172361752384944 114674 6 18187081762875141114 12107183 9 18125731093431644049 12633257 1 18127981810396391011 13103583 49 17984990288807305138 13140716 1 18124022701237710332 13533116 47 18408891754542776275 13551218 46 18408326588660913419 13583140 156 18342163484595838101 13785724 45 18127705841652234591 13955234 65 18340204197471080824 14211702 104 17896894351523051763 14341114 176 18272933803908713290 14347424 109 18341617001884236833 14565420 104 17913764187553682736 14790565 3 17616255122769106588 14863182 85 18189336951771281756 15142526 21 17482260917773204609 15250474 111 18129372877790736511 15475509 84 18130793300447416073 16992610 120 17903366141473605404 17492 89 18409728443988946531 17859628 70 18409449206505528794 1813 80 17530972384466442069 1979834 28 18337105790715331889 20775530 9 18264479590479075718 21049683 271 18335428954812063772 21197605 99 18048880994069470755 21421861 104 18342741844580212821 21521721 280 18337399365638288660 21859007 373 17969210171932074925 23466295 7 17548137728071423050 23559900 14 18338787927889585757 23845131 108 17834944652933991072 239999 70 17988094394768793748 2838139 119 9582072858380164970 3117164 225 18198350563628499481 316301 35 18261388880584134098 3178227 256 18339076094989976240 3421961 26 18409729560226606932 345986 75 17988928842722031865 3472631 163 10159688089101884611 44317340 157 9439411212138772315 50009960 94 17968917786821164923 5104073 3 18270415953411319371 6201460 15 16377464599281203259 7097593 13 18271800211821088132 86090 222 17531256041102670291 8988823 20 18342454876788769117 960060 61 12396298179798301131 9937071 3 17897171441855371587 > 492.64 13.25 4.3 1.22 25.4 0.07 -0.03 9.22 5.9 -7.46 0.79 -0.19 -0.1 0.4 > 1074.707 > 272.5 > 2 5 10 $$$$