107930 -OEChem-04242410233D 42 45 0 1 0 0 0 0 0999 V2000 5.0825 1.5826 -0.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 3.0259 -0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -3.0425 -0.2477 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7824 -1.7118 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5734 -0.5641 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2358 -1.8020 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 0.4960 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.0023 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 -0.4484 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 0.5646 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -3.1211 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -2.2313 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -0.8037 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -3.6511 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 1.4248 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 1.2774 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 1.5865 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -0.2876 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 2.4263 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 1.7739 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 2.5122 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 0.9958 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.4545 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -0.9910 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -2.1230 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 -2.5444 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -0.5541 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -0.1074 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -2.9179 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -4.1643 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -2.6511 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -2.2576 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 -3.8021 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -3.0757 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -4.6537 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 1.3782 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 1.9016 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.6577 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -0.9060 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 3.1410 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 3.2946 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 3.4113 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 41 1 0 0 0 0 M END > 107930 > 0.6 > 1 3 2 > 28 1 -0.18 10 -0.14 11 0.27 12 0.14 13 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.18 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.45 5 0.29 7 -0.14 8 -0.14 9 0.14 > 1 > 6 1 2 donor 1 3 cation 6 4 5 6 7 9 10 rings 6 7 10 15 17 19 21 rings 6 8 13 16 18 20 22 rings 7 3 4 5 8 11 12 13 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0001A59A00000001 > 70.8542 > 30.484 > 10369192 42 13697020517736876694 10382601 240 18115590323162628504 11582403 64 15795061175807598799 11640471 11 17987235521705957681 11725454 13 16445284834708270679 12173636 292 18339921631509282389 12403259 327 16588312631074589881 12553582 1 17543909010023868114 12592029 89 18338520712462715353 12788726 201 18269263741675594835 13009979 54 17913752947661010011 13027679 85 17184756230002920695 13134695 92 17326619094405441463 13140716 1 18266454304645779850 13583140 156 17022891397970260720 13965767 371 17835776631027605960 14178342 30 18196913522809636275 14713325 29 18192163804782627906 14790565 3 18264780861566520372 14955137 171 17836100978268215954 15279307 12 18200026236154130247 15420108 30 16403394322200752008 15490181 8 18411700980280774666 15534591 1 18341899605645931714 16752209 62 18200019767638145863 16945 1 18119511387490620359 1813 80 17405152828779043174 20510252 161 17686900922728531306 20645476 183 18411979169876100701 20739085 24 18045788884067047640 20775438 99 15608170982481476126 21524375 3 18272093751582641513 2255824 54 18051978013133798027 22907989 373 17904498633135784564 23184049 59 18122341268247896530 23419403 2 13845050121235891831 23558518 356 18411142462876027670 23559900 14 17846776309262344624 23598291 2 18056184779181438975 238 59 17465053298762502015 283562 15 17974569405668527706 3091708 16 8977923095583814098 350125 39 18263652938075570328 352729 6 18265891548076688710 474 4 18265893553915599747 5048184 11 18412265016982176264 53917941 68 18339074995114403168 6034566 193 18115319980599289732 6992083 37 17838044906393736683 8272917 22 18122348978131131969 84936 182 18129371623116707376 9981440 41 18269257110425347754 > 443.77 6.74 4.08 1.25 3.59 2.48 -0.01 -6.06 0.71 -0.19 -0.46 -0.85 -0.09 -1.64 > 962.625 > 241.2 > 2 5 10 $$$$