186 Kekule 10110113542D 18 19 0 0 0 0 22 V2000 -1.5425 -0.7080 0.0000 O 0 0 0 0 0 0 1.6135 0.3799 0.0000 O 0 0 0 0 0 0 -0.2924 0.7469 0.0000 C 0 0 0 0 0 0 -0.9285 0.3799 0.0000 C 0 0 0 0 0 0 0.3425 0.3799 0.0000 C 0 0 0 0 0 0 0.9774 0.7469 0.0000 C 0 0 0 0 0 0 0.3425 -0.3539 0.0000 C 0 0 0 0 0 0 -0.9285 -0.3539 0.0000 C 0 0 0 0 0 0 -0.2924 -0.7210 0.0000 C 0 0 0 0 0 0 0.9774 -0.7210 0.0000 C 0 0 0 0 0 0 1.6135 -0.3539 0.0000 C 0 0 0 0 0 0 -1.5324 0.7289 0.0000 C 0 0 0 0 0 0 -2.1734 0.3592 0.0000 O 0 0 0 0 0 0 -1.5322 1.4689 0.0000 O 0 0 0 0 0 0 -0.2924 1.4599 0.0000 O 0 0 0 0 0 0 -0.2924 -1.5000 0.0000 C 0 0 0 0 0 0 0.9774 -1.5000 0.0000 C 0 0 0 0 0 0 2.2774 -0.7370 0.0000 C 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 1 0 0 0 11 18 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP M SAL 1 3 12 13 14 M SBL 1 1 8 M SMT 1 HO2C M SBV 1 8 0.6039 -0.3489 M SAL 2 1 15 M SBL 2 1 6 M SMT 2 HO M SBV 2 6 0.0000 -0.7129 M SAL 3 1 16 M SBL 3 1 14 M SMT 3 Me M SBV 3 14 0.0000 0.7789 M SAL 4 1 17 M SBL 4 1 16 M SMT 4 Me M SBV 4 16 0.0000 0.7789 M SAL 5 1 18 M SBL 5 1 17 M SMT 5 Me M SBV 5 17 -0.6639 0.3830 M END > 186 > K > $$$$$ 377 Kekule 10110113542D 29 32 0 0 0 0 11 V2000 -3.1290 1.3990 0.0000 O 0 0 0 0 0 0 -3.1290 -1.4509 0.0000 O 0 0 0 0 0 0 2.6009 1.1369 0.0000 O 0 0 0 0 0 0 4.2109 1.5049 0.0000 C 0 0 0 0 0 0 4.8489 1.1369 0.0000 C 0 0 0 0 0 0 3.5739 1.1369 0.0000 C 0 0 0 0 0 0 4.8489 0.4010 0.0000 C 0 0 0 0 0 0 3.5739 0.4010 0.0000 C 0 0 0 0 0 0 4.2109 0.0329 0.0000 C 0 0 0 0 0 0 1.2009 1.5049 0.0000 C 0 0 0 0 0 0 0.5629 1.1369 0.0000 C 0 0 0 0 0 0 1.8389 1.1369 0.0000 C 0 0 0 0 0 0 1.8389 0.4010 0.0000 C 0 0 0 0 0 0 0.5629 0.4010 0.0000 C 0 0 0 0 0 0 1.2009 0.0329 0.0000 C 0 0 0 0 0 0 -3.1290 0.7690 0.0000 C 0 0 0 0 0 0 -2.4920 0.4010 0.0000 C 0 0 0 0 0 0 -3.7669 0.4010 0.0000 C 0 0 0 0 0 0 -4.3770 0.7669 0.0000 C 0 0 0 0 0 0 -5.0139 0.3990 0.0000 C 0 0 0 0 0 0 -2.4920 -0.3360 0.0000 C 0 0 0 0 0 0 -3.7669 -0.3360 0.0000 C 0 0 0 0 0 0 -5.0139 -0.3370 0.0000 C 0 0 0 0 0 0 -3.1290 -0.7039 0.0000 C 0 0 0 0 0 0 -4.3770 -0.7060 0.0000 C 0 0 0 0 0 0 -1.8450 -0.7089 0.0000 O 0 0 0 0 0 0 -1.7290 0.4010 0.0000 C 0 0 0 0 0 0 -1.3590 1.0418 0.0000 C 0 0 0 0 0 0 -0.6190 1.0418 0.0000 C 0 0 0 0 0 0 1 16 2 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 2 1 SUP 2 SUP M SAL 1 1 26 M SBL 1 1 27 M SMT 1 OH M SBV 1 27 -0.6469 0.3729 M SAL 2 3 27 28 29 M SBL 2 2 21 17 M SMT 2 (CH2)3 M SBV 2 21 -0.7629 0.0000 M SBV 2 17 1.1820 -0.6408 M END > 377 > K > $$$$$ 740 Kekule 10110113552D 33 35 0 0 0 0 24 V2000 4.5097 1.8617 0.0000 N 0 0 0 0 0 0 4.5097 0.3937 0.0000 N 0 0 0 0 0 0 5.7257 1.8787 0.0000 N 0 0 0 0 0 0 6.3607 0.7777 0.0000 N 0 0 0 0 0 0 6.3607 1.5117 0.0000 C 0 0 0 0 0 0 5.1457 1.4947 0.0000 C 0 0 0 0 0 0 5.1457 0.7607 0.0000 C 0 0 0 0 0 0 5.7257 0.4107 0.0000 C 0 0 0 0 0 0 3.8737 1.4947 0.0000 C 0 0 0 0 0 0 3.8737 0.7607 0.0000 C 0 0 0 0 0 0 0.4697 1.1277 0.0000 C 0 0 0 0 0 0 -0.1662 0.7607 0.0000 C 0 0 0 0 0 0 1.1057 0.7607 0.0000 C 0 0 0 0 0 0 1.1057 0.0267 0.0000 C 0 0 0 0 0 0 -0.1662 0.0267 0.0000 C 0 0 0 0 0 0 0.4697 -0.3402 0.0000 C 0 0 0 0 0 0 -6.7735 -1.1497 0.0000 C 0 0 0 0 0 0 -7.4837 -0.9419 0.0000 O 0 0 0 0 0 0 -6.5984 -1.8687 0.0000 O 0 0 0 0 0 0 -6.2385 -0.6386 0.0000 C 0 0 0 0 0 0 -5.5282 -0.8464 0.0000 C 0 0 0 0 0 0 -4.9932 -0.3352 0.0000 C 0 0 0 0 0 0 -4.2829 -0.5430 0.0000 N 0 0 0 0 0 0 -3.7479 -0.0318 0.0000 C 0 0 0 0 0 0 -4.1283 0.6028 0.0000 O 0 0 0 0 0 0 -2.2932 -1.1252 0.0000 C 0 0 0 0 0 0 -1.7581 -0.6140 0.0000 O 0 0 0 0 0 0 -2.1180 -1.8442 0.0000 O 0 0 0 0 0 0 1.8697 0.7607 0.0000 N 0 0 0 0 0 0 2.2397 1.4016 0.0000 C 0 0 0 0 0 0 2.2397 0.1198 0.0000 C 0 0 0 0 0 0 5.7257 -0.3882 0.0000 N 0 0 0 0 0 0 6.9837 1.8717 0.0000 N 0 0 0 0 0 0 1 9 2 0 0 0 0 1 6 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP M SAL 1 9 17 18 19 20 21 22 23 24 25 M SBL 1 2 29 22 M SMT 1 HO2CCH2CH2CHNHCO M SBV 1 29 2.7000 -0.7899 M SBV 1 22 3.5817 0.0586 M SAL 2 3 26 27 28 M SBL 2 1 29 M SMT 2 CO2H M SBV 2 29 -2.7000 0.7899 M SAL 3 3 29 30 31 M SBL 3 2 19 14 M SMT 3 NMeCH2 M SBV 3 19 -0.7639 0.0000 M SBV 3 14 1.6340 0.6408 M SAL 4 1 32 M SBL 4 1 12 M SMT 4 NH2 M SBV 4 12 0.0000 0.7989 M SAL 5 1 33 M SBL 5 1 9 M SMT 5 NH2 M SBV 5 9 -0.6230 -0.3599 M END > 740 > K > M END