2137215 -OEChem-05052404563D 57 61 0 0 0 0 0 0 0999 V2000 1.7856 -5.8180 -1.7510 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.8919 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 3.1972 -0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -0.3024 1.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 3.0746 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 2.8965 -0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.5570 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 1.7450 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 1.1042 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 2.0392 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0212 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -1.5110 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.7548 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.3003 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.6282 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 1.2269 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.6631 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 1.1814 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 2.3399 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -0.1559 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 2.0973 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 -0.6588 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 0.2164 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -2.8817 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -3.4943 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 1.5945 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -2.1380 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -3.9507 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -4.5633 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 -0.2984 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -4.7914 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 0.1188 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 4.2414 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -0.6796 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -1.7907 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -1.3610 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -0.5882 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 3.5328 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -0.8567 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 3.1748 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.2768 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -3.3273 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 2.2903 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 -2.6813 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -2.4357 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 -2.4660 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 -4.1330 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -5.2181 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9132 -0.9233 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6797 -0.8798 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3388 0.5168 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 0.6403 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -0.8637 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 -0.0227 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 4.8334 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 3.8257 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 4.8948 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 2137215 > 0.8 > 1 22 10 33 19 21 25 15 31 6 14 34 8 18 2 29 32 17 28 26 30 35 20 24 4 27 16 23 3 36 13 9 7 12 11 5 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 0.09 17 -0.14 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 0.19 32 0.28 33 0.28 34 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 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 22 23 26 rings 6 17 24 25 28 29 31 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209C7F00000001 > 146.6136 > 52.09 > 10050765 1 18192148197283235989 10906281 52 17968110732611945137 11014199 57 17764025766300391520 11135926 11 18410003347902993613 11181472 205 18268711624716773673 11421498 54 18059860528152750665 11445158 3 17605555672667348717 11488393 25 18338528417175589538 11513181 2 18343862204576194199 11719270 70 18410568505021276873 11963148 33 18260822726785752267 12788726 201 17760635267999405650 1361 2 18335984263222203472 13692114 37 18268135642729620883 14028597 1 17703240546122794297 14040221 310 17265535120936071876 14790565 3 18337672052130703657 15274700 242 18118941810856095480 15297060 5 18199758109956797179 16728300 4 17534594073037339506 17909252 39 18196375814447643674 18681886 176 18335696204314258280 19311894 1 17261024949370681759 1979834 28 18341317908292379683 20028762 73 18410572907404888220 20771845 140 18343010112511513171 21133410 32 16377824315534582907 21197605 99 18261396706204055555 21344244 181 18270980028229479716 21344244 246 18269000782920329302 21521721 280 18339366391154663097 2260408 40 17629191611582794923 23559900 14 18120644730908128785 25019877 29 18336548330062476884 255183 313 18196062625901567488 38695281 34 18411418453084373939 4017518 198 18341623654994456278 4280585 95 17687737238576357522 4461854 278 18050303745384427859 46194498 28 18193554467769110243 5265222 85 18265624362814900844 59755656 215 18260269624658570307 6669772 16 18341900714354169126 6700243 42 16548073585533352838 9658208 31 18054504974871064296 > 645.17 13.84 6.66 1.06 18.05 8.71 0.03 -7.4 0.75 -8.79 -2.65 -0.55 0.77 0.32 > 1431.732 > 350.2 > 2 5 10 $$$$