44142205 -OEChem-03292400433D 56 60 0 1 0 0 0 0 0999 V2000 0.9385 1.2246 -2.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -1.0638 -2.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -2.1633 2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.1544 1.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.1340 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2811 0.6365 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7613 0.6854 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.1218 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.1628 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -1.5882 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.0768 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -2.2075 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -1.5103 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 0.5498 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.5446 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.6248 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -2.3617 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 2.0404 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -3.5431 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 1.9993 1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 0.5502 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -3.6887 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -4.2760 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 2.5375 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 1.4260 -3.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -0.4813 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 1.5818 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 2.9124 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -0.4813 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 1.5820 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 0.5503 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 1.5352 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 0.1003 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.5605 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 0.0734 3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 1.5749 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 1.5317 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 1.6591 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -1.9406 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -4.0365 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 2.3309 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -4.2618 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -5.3089 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 3.6249 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3210 2.0852 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 2.2828 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 0.9584 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 0.9708 -4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -1.2906 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 2.3963 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 3.1031 -3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 3.3946 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 3.3862 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -1.2843 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 2.3855 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 0.5505 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 44142205 > 0.8 > 1 27 25 9 12 26 24 23 22 15 2 17 16 3 11 6 18 13 8 4 20 5 21 7 10 14 19 > 42 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 49 0.15 5 0.2 50 0.15 54 0.15 55 0.15 56 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 > 5.4 > 7 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 10 12 17 19 22 23 rings 6 21 26 27 29 30 31 rings 6 4 5 6 10 12 13 rings 6 8 9 15 16 18 20 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18E7D00000001 > 91.9109 > 35.828 > 107951 10 17988918951006108167 11115154 58 17690255520242968031 11578080 2 17128214759108485512 11763715 3 17764308735952263474 1200032 147 16055212164370144921 12156800 1 18198925771085955535 12597179 24 17846783979187815663 12633257 1 18264752321497756362 12788726 201 17904783398205292415 14028597 1 17102583068717122939 14251757 17 15267066882697242712 14468879 13 17060330859986609312 14713325 29 17845933051735122482 14955137 171 17313957320400469548 16090146 7 18115296899429424135 17980427 23 17894634730093202945 20567600 347 17560236908267571129 20691752 17 17772493221189094881 21033648 29 18189033344638736240 23419403 2 16125882350146872079 23559900 14 17684956617452418685 27425 322 18201432571392575065 35225 105 18194989519310577977 376196 1 16772936000797441824 4058900 60 18056197973775114433 469060 322 15719943747861830930 59444896 2 17970082234433170831 59755656 215 16558180506610439881 6669772 16 17916587527191823726 6786 2 18130799906112157771 9981440 41 17275098431875011358 9999458 23 17912923890091837547 > 615.38 8.01 4.12 3.05 3.28 4.65 1.99 -7.24 -3.54 -4.31 0.69 1.85 -1.11 -2.6 > 1368.657 > 328.3 > 2 5 10 $$$$