53383494 -OEChem-05082406293D 50 55 0 1 0 0 0 0 0999 V2000 -0.2764 -1.0923 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -3.3872 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.4851 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 0.3146 1.7108 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 0.4165 -0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -1.3460 0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 1.4341 0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5942 0.7207 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 2.4083 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 0.8360 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -0.7369 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -0.0876 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -0.2921 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.2157 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -1.6855 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 3.7321 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.9795 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 2.0725 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.2352 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -0.8831 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -3.0443 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 -0.7560 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 2.3829 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 4.6273 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 2.8745 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.4648 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 4.1985 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 -1.4155 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 -1.3542 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -4.0867 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -5.1373 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -4.6622 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 2.0114 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.4365 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 4.0792 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 0.9620 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 2.8454 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.4782 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -0.9295 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -0.7134 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 3.3449 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 5.6579 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 2.5410 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 1.7041 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 4.8952 -3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 -1.8860 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 -1.7770 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -4.0954 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -6.1181 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -5.0843 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 17 25 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 20 28 1 0 0 0 0 20 39 1 0 0 0 0 21 30 2 0 0 0 0 22 29 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 53383494 > 0.8 > 1 15 5 11 14 18 2 12 8 7 17 16 20 9 19 4 3 13 6 10 > 49 1 -0.57 10 0.12 11 0.63 12 0.18 13 -0.15 14 0.23 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.01 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.63 7 0.62 8 0.01 9 -0.14 > 4 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 8 cation 5 2 21 30 31 32 rings 5 4 5 8 13 14 rings 6 10 12 18 19 23 26 rings 6 13 14 20 22 28 29 rings 6 3 6 10 11 12 15 rings 6 9 16 17 24 25 27 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E914600000001 > 85.811 > 55.98 > 10165383 225 18200594821648320744 11297750 10 18049444738411785419 11445158 3 17898843823580939863 11578080 2 17906182750417257364 12058002 1 18117306767724066153 12160290 23 16881607237788568805 12293681 25 17907276781012259023 13681431 1 18041861574466834421 140371 6 18335150821061310089 14400156 350 18117002281135723645 14840074 17 18191018104976434168 14863182 85 18269569384348377387 14955137 171 17971200476107960472 15219462 58 17986108513703353320 15324884 4 18262782043257030028 15420108 30 17760361484797977620 15775530 1 17976809900853645064 161222 10 17914904376795152543 18365409 1 17626095713536320335 18681886 176 17975996567055008636 1979834 28 18339933709368886035 20600515 1 17313094225010073613 20739085 24 18338799030047755927 20775438 99 17545839825836099573 21033648 29 18197475498259448433 21049683 271 18269578069231861750 21285901 2 18189319191975816405 22440779 20 17398719676580982105 2260408 40 18268175135470450579 25019877 29 18201728396624467142 255183 313 18125136463751506954 3380486 145 17394968435192535732 376196 1 16967105292393484104 4015057 19 17263821613034668494 469060 322 18051095307117504534 563151 74 17702366391355341985 57527306 92 17313960748243289172 57527585 103 17547564877996442712 7399639 24 18339627963473677192 81228 2 17897165711012866561 9981440 41 17405084831394805520 > 626.88 8.2 6.51 2.73 9.36 3.37 -0.57 3.5 7.61 -4.53 -7.15 -0.84 -1.92 3.03 > 1426.811 > 322 > 2 5 10 $$$$