2208583 -OEChem-04262406003D 44 47 0 0 0 0 0 0 0999 V2000 4.9736 -3.0340 -0.6068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -0.9904 2.9627 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.7421 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 0.4518 -1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 1.1066 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9859 -1.2148 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 -1.9931 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -0.1696 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 0.1941 2.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 0.7359 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 0.3200 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 1.6164 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 1.4884 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 -0.5513 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 1.1612 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 0.7605 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -0.2843 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 0.7141 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 2.8842 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.8124 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -0.6218 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 1.4296 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 -1.8537 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 0.3914 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 -0.6550 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -1.3280 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 0.7237 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 -2.2232 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6402 0.0219 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 -1.2854 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 -1.3496 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 1.1938 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 3.7653 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 3.6347 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.1300 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -1.1678 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 2.5033 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 -2.5899 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 1.4116 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 1.2637 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -3.2409 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4441 0.7520 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8674 -1.5730 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8440 -1.6838 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 2 0 0 0 0 5 18 2 0 0 0 0 6 31 1 0 0 0 0 6 44 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 21 36 1 0 0 0 0 22 27 2 0 0 0 0 22 37 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 29 2 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 27 40 1 0 0 0 0 28 30 2 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > 2208583 > 0.8 > 1 10 8 11 6 3 12 9 5 7 2 4 > 44 1 -0.18 10 0.03 11 0.62 12 0.09 13 0.09 14 0.12 15 -0.11 16 0.05 17 0.5 18 0.62 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 0.63 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.24 9 -0.49 > 4.4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 31 anion 5 3 12 13 19 20 rings 6 14 23 24 28 29 30 rings 6 16 21 22 25 26 27 rings 6 8 9 10 11 17 18 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0021B34700000001 > 120.2831 > 60.959 > 10 15 14405182880795015586 10369192 42 8358260345877386505 10669705 162 18261675870303367439 10670039 82 15719664382309797893 10674148 151 17749385945513701309 10917259 69 18117549636305902093 11796584 16 17240485857108635760 12202916 173 18260265244568084026 12236239 1 17988928894203733245 12342043 65 16809012283591892465 12596602 18 17489593350807764130 12643181 29 17312821601950391107 12760667 363 18333736796898683632 12977781 61 17699862721780104525 13533116 47 18272370914338450976 13540713 4 16227475072780676905 13673619 4 18113333102852855060 13685833 64 18409728461158299004 13782708 43 17968379043064967665 13811026 1 18333731321115808226 13885169 127 18409444761678945773 13914758 101 18341899572104319273 14068700 675 18342458140415840137 14294032 229 15503482743957950925 14931854 50 16950272992730180369 15064981 194 8213274391509748700 15183329 4 15791730793361747668 15188451 53 17988926673483887400 15320294 125 17561077034199055239 15347590 135 14549026485362788015 15361156 5 17604436322490205605 15510800 12 18114190739060171674 16126227 98 9799683809754424352 18393751 57 13254792451781716532 18603816 31 18129932490612656415 19841028 212 18340484444525708810 20028762 73 18201441368018354038 20105231 36 16732989726354709529 2026 5 18335979792045827450 21267235 1 18341612586831864924 21307412 95 17603592945226502515 21315764 119 14562531765290480490 2215653 11 17821728364333402681 22224240 67 12679463097001316493 23522609 53 18120969232430355308 23559900 14 17023753453952581125 23569943 247 18114455666118761011 23576562 1 14418703653346193023 25025965 108 18263910061121619538 2838139 119 7925914755310484258 3004659 81 17240203240303685084 3014063 24 18342739615645212534 4149490 64 18268713990916316563 4339292 15 18041560231910545334 437815 12 18186803595249984405 474113 269 18131347497319985791 5104073 3 14619697552330043607 5470011 282 16588035606580516974 5718773 13 18410571803482372142 5758199 1 10519987075603148005 59682541 35 12823293533551585047 59755656 215 17168135746270934433 6126387 218 18343298150419908401 6608658 132 13551461532405440079 96874 4 18130782382508576623 9689198 14 10881397617089062561 99344 41 18272087188983701743 9953998 17 12535629393182591653 > 604.38 24.08 2.58 1.65 5.46 0.11 -1.32 17.75 2.71 3.14 0.65 -2.71 0.37 -0.06 > 1325.363 > 329.3 > 2 5 10 $$$$