7230457 -OEChem-05032420003D 53 56 0 0 0 0 0 0 0999 V2000 2.1251 -2.6203 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 2.4401 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.5415 -1.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.7554 -0.8669 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1274 -0.8001 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.9092 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -0.7593 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.0549 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.4452 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -0.7496 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 -0.1821 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -0.3774 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -0.2285 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.8888 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -1.4562 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.0976 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.3409 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 0.8415 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 1.2782 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 0.2207 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -1.3837 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2099 0.7985 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -2.0946 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 0.5465 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0480 -0.3141 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.7676 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 -0.4489 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 2.6681 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 3.7432 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -1.7378 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 0.2837 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -1.3017 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -0.1456 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 0.9960 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -2.5064 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.3958 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -0.2228 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -1.7729 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 -0.7560 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 0.8487 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -2.1806 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 1.7189 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 2.2957 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -3.1308 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 -2.2503 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 1.6323 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 1.5678 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8443 -0.3475 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 -2.5421 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 -0.1955 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 3.9155 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 4.6649 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 3.4535 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 4 1 M END > 7230457 > 0.8 > 1 35 11 33 3 10 2 36 22 28 30 41 31 16 24 6 29 18 15 40 21 39 19 23 14 9 26 7 32 12 38 25 5 27 8 17 4 37 13 20 34 > 40 1 -0.57 10 0.37 11 0.65 12 0.11 13 -0.14 14 0.12 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.47 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 30 0.45 4 -0.96 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 6 -0.54 7 0.5 8 0.5 9 0.37 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 donor 6 12 14 15 16 19 20 rings 6 13 17 18 21 22 25 rings 6 16 20 23 24 26 27 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 006E53F900000001 > 109.0119 > 55.846 > 10076449 9 18261116257950985302 10190108 129 18264219023323527890 10688039 33 18114179705262795004 11545043 162 17022897961476757125 11578080 2 14419290762078996300 11646440 116 18333734615081359448 12035758 1 18187071897593055720 12166972 35 18411703218391324561 12236239 1 17775281677139768410 12422481 6 18131071476978380893 12516196 113 18334295357411170795 13140716 1 18048862277413501218 13673619 4 17385724707977563509 13685833 64 18334575737292579306 13782708 43 17240477001044476275 14251764 18 18272651268064504970 14251764 30 17530681000594087955 14341114 176 18409169939653607275 14849402 71 18268995447742701225 14955137 171 18337391638253417333 15021287 119 18412823616798118423 15081414 286 18336820995908561260 15183329 4 18060693987819781103 15461852 350 16558741309828740661 15849732 13 18273215300460578335 16110190 28 18272650156079393133 21033648 29 17676753350033640653 21267235 1 18341613673411442326 21365058 113 17240207642223210245 21641784 216 18114755824218936196 23559900 14 18263358243791058923 23845131 108 17402611844543878465 24771293 8 17916003833411279704 3178227 256 18410292506465855698 34797466 226 16515411755432902742 350125 39 18343295947449968480 4073 2 18261958560455915955 4093350 32 16917070001763652000 4144715 1 18339939104232983347 469060 322 16589153714472524093 > 564.26 17.12 2.82 1.31 13.14 2.41 0.37 -6.75 -7.31 -1.94 0.58 1.46 0.11 -0.2 > 1226.69 > 304.8 > 2 5 10 $$$$