17577283 -OEChem-05032419023D 42 45 0 0 0 0 0 0 0999 V2000 -8.0522 -0.1150 -0.2765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -0.8002 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 1.9932 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 0.6847 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 1.8891 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -1.5447 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -3.6970 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -3.3068 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 0.4784 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -0.2530 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 1.7686 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -0.3124 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -1.7771 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 0.4937 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 0.2579 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 2.9809 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -2.3243 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 -0.5691 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 1.7048 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 -0.6978 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 1.4970 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.0204 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 2.2885 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 -0.8863 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 1.3086 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -2.6222 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 1.4641 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 0.1168 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 2.7303 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 3.5327 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 2.9113 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.7178 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -1.4323 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 2.1953 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -1.4879 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 2.4304 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 3.3408 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -4.3236 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -4.0694 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9793 -1.8173 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 2.0981 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 -0.1998 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 42 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 26 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 M END > 17577283 > 0.6 > 1 2 > 37 1 -0.18 10 0.49 11 -0.04 13 0.06 14 0.1 16 0.14 17 0.27 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.09 23 -0.14 24 -0.15 25 -0.15 26 0.49 27 0.54 28 0.18 29 0.4 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.15 40 0.15 41 0.15 42 0.45 5 -0.5 6 -0.62 7 -0.9 8 -0.56 9 0.01 > 1.4 > 11 1 2 donor 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 1 8 acceptor 3 4 6 10 cation 5 4 5 9 10 11 rings 6 14 20 21 24 25 28 rings 6 15 18 19 22 23 27 rings 6 6 9 10 12 13 17 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 21 > 010C354300000001 > 202.0969 > 55.925 > 10050765 1 18194119603681465613 10165383 225 18408886274069905316 10411042 1 17978228254180821114 10693767 8 18060136488212137702 10835480 77 18262511499752868349 10967382 1 18411420596921491866 1100329 8 18268994369853206560 11135609 187 18411699906644640969 11421498 54 16845020013458496243 11488393 25 17843981251045292391 11578080 2 16807555194482557709 11719270 70 18410848850242396554 11963148 33 18335976562694774659 12236239 1 17775851198878287017 12730499 353 18409452483322943674 12788726 201 17560808697074024537 12838862 33 18339626937119509352 13140716 1 18053102010385777608 13402501 40 18335421283588918553 14790565 3 18411423929125816136 15131766 46 16155978256143930588 15196674 1 18410575093253026513 15483637 11 18122343746961971699 15849732 13 18186522137099436116 15927050 60 17694781118091012684 16728300 4 17390197388288851690 16993438 75 18043818799991881411 17492 89 18124595271601863726 18608769 82 18262804085973439059 18681886 176 18336824290042761393 19591789 44 18267024053605984619 20028762 73 18201436935406311206 20554085 129 18059560435130563144 21033648 29 18339352080254957033 21033650 10 16154838899429399997 21236236 1 18268430307920279207 21267235 1 18341337716581236924 21279426 13 18411422808423545614 21344244 181 17632027381167976166 21521721 280 18342742957035076993 21792934 111 18341319029474301960 23516275 137 17416711119177089407 23559900 14 18121210987796542115 23569917 315 18341618092126441686 255183 451 17912933790440615014 27425 322 17241052140710967764 3004659 81 18260547810307802976 3178227 256 18338247058689983873 335352 9 18410858759628598014 338550 245 18262803002533482372 34934 24 18412260657553356606 350125 39 18337671919397725868 4073 2 18113905987540138571 4093350 32 17346887719057960095 4340502 62 18410855464570906926 484989 97 18338526347117046242 5104073 3 18261398785220979889 5486654 2 18412267267513241460 59755656 215 18409172073952004630 6138700 20 18410576154426446734 6669772 16 18202571678655994094 > 541.45 15.79 3.29 0.66 16.71 1.75 0 -3.7 -2.11 -3.21 0.13 0.21 -0.07 0.33 > 1203.777 > 288.3 > 2 5 10 $$$$