22394448 -OEChem-04252407253D 39 42 0 0 0 0 0 0 0999 V2000 -7.4822 -1.3773 1.2791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 0.2594 0.7786 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 1.7225 0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 3.8590 1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -4.5035 1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 3.9472 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 1.0932 -0.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 2.2510 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -0.1703 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -0.1573 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 1.5067 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 1.9022 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.1567 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -1.3121 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.3405 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.2845 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -2.4901 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -2.4739 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.1346 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 3.2783 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -3.7482 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 0.4618 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -0.3386 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -1.6224 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -2.1219 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 -1.2008 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.9159 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.5387 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 1.5043 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.3148 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -1.3542 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -3.3727 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -0.7896 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -4.3561 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -3.5296 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -2.1933 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 4.8009 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -5.3118 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -3.1085 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 M END > 22394448 > 0.8 > 1 31 47 59 6 12 38 58 11 55 34 44 51 21 20 24 46 2 57 39 26 37 54 45 52 17 28 49 30 43 25 41 53 50 40 10 48 7 33 14 15 42 13 5 19 3 4 60 36 32 18 8 27 61 35 23 29 22 9 56 16 > 34 1 -0.12 11 0.44 12 -0.24 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 0.81 21 0.42 22 0.14 23 0.04 24 -0.15 25 -0.15 26 0.16 29 0.15 3 -0.02 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.5 38 0.4 39 0.15 4 -0.65 5 -0.68 6 -0.57 7 0.05 8 -0.41 9 -0.15 > 5 > 11 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 acceptor 3 4 6 20 anion 5 2 23 24 25 26 rings 5 3 8 16 19 22 rings 5 7 9 10 12 13 rings 6 9 10 14 15 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0155B65000000001 > 38.4117 > 55.975 > 10693767 8 12108323938485865216 11070050 100 17700678829985319160 114674 6 18260264178772505826 11796584 16 17462834386057077358 12107183 9 18198635337256092801 12633257 1 18129108818441686707 13103583 49 17985555450605508872 13140716 1 17980750855697099772 13533116 47 18337960081928718907 13583140 156 18270951427937416781 13631057 29 18045223735571120206 13785724 45 18128271012151136311 13911852 28 18337386020383615607 13955234 65 18341048639449284624 14211702 104 17898019177688109283 14347424 109 18342745122341925481 14565420 104 17770776020239316928 14863182 85 18118122704531878884 14866123 147 17833829374708274017 15142526 21 17267214052925526169 15250474 111 17986666181289904999 15475509 84 18059582347658808889 16992610 120 17760375783726022452 17492 89 18410573985657989759 17859628 70 18409730702872543468 1813 80 17676211294953598949 20775530 9 18338228254859418622 21033648 29 16199303162287971855 21049683 271 18408613569680202972 21197605 99 17906173202367763779 21421861 104 18271812371052857525 21859007 373 18114733855930708813 23559900 14 18411691063675847141 23845131 108 17547558740209199216 2838139 119 9510298934052419634 3117164 225 18271254807463484729 316301 35 18262514793359963274 3178227 256 18340484590807389144 3421961 26 18410855477387353709 345986 75 17989492905103572889 44317340 157 9367358024737192545 484985 159 17398666801444549634 50009960 94 18042664235003767955 5104073 3 18199767950497096627 5309563 4 18339359643565757806 58260988 521 18262221301871224264 6201460 15 16594200348475510507 6679774 75 18044922710097970744 7097593 13 18272645757653424780 7808743 9 10230880371456938838 86090 222 17603873307997042875 8988823 20 18271806878201149237 > 507.35 13.28 4.8 1.26 25.29 0.14 -0.03 11.72 5.44 -7.84 1.44 -0.24 -0.04 0.5 > 1105.211 > 280.3 > 2 5 10 $$$$