TDT2MOL CCSC1(CC(C(=O)OC)C2(O1)c3ccccc3)c4ccsc42 41 44 0 0 0 0 0 -4.5600 0.4900 -0.2600 C 0 0 0 3 0 0 -4.0800 0.4100 -1.6800 C 0 0 0 2 0 0 -2.5200 1.3000 -1.8400 S 0 0 0 0 0 0 -1.2500 0.5600 -0.9400 C 0 0 0 0 0 0 -1.0800 -0.9600 -0.9800 C 0 0 0 2 0 0 0.3900 -1.1500 -0.6800 C 0 0 0 1 0 0 0.6800 -1.9800 0.5300 C 0 0 0 0 0 0 1.6500 -2.7600 0.5400 O 0 0 0 0 0 0 -0.1100 -1.8900 1.6300 O 0 0 0 0 0 0 0.1200 -2.9600 2.4200 C 0 0 0 3 0 0 0.8700 0.2800 -0.4800 C 0 0 0 0 0 0 0.0300 0.9600 -1.4000 O 0 0 0 0 0 0 2.2700 0.5700 -0.6800 C 0 0 0 0 0 0 3.2100 -0.4700 -0.8500 C 0 0 0 1 0 0 4.5600 -0.1900 -1.0500 C 0 0 0 1 0 0 5.0000 1.1400 -1.0900 C 0 0 0 1 0 0 4.0800 2.1800 -0.9300 C 0 0 0 1 0 0 2.7300 1.9000 -0.7200 C 0 0 0 1 0 0 -1.1300 1.0000 0.5300 C 0 0 0 0 0 0 -1.9000 1.4700 1.5400 C 0 0 0 1 0 0 -1.2200 1.7100 2.7400 C 0 0 0 1 0 0 0.4300 1.2800 2.4300 S 0 0 0 0 0 0 0.2900 0.8100 0.8400 C 0 0 0 0 0 0 -4.7100 1.5500 0.0200 H 0 0 0 0 0 0 -3.8200 0.0400 0.4000 H 0 0 0 0 0 0 -5.5200 -0.0400 -0.1700 H 0 0 0 0 0 0 -3.9400 -0.6400 -1.9700 H 0 0 0 0 0 0 -4.8300 0.8700 -2.3500 H 0 0 0 0 0 0 -1.3600 -1.2900 -1.9900 H 0 0 0 0 0 0 -1.7500 -1.4300 -0.2700 H 0 0 0 0 0 0 0.9600 -1.5700 -1.5200 H 0 0 0 0 0 0 1.1700 -2.9800 2.7200 H 0 0 0 0 0 0 -0.5200 -2.9000 3.3100 H 0 0 0 0 0 0 -0.1200 -3.8800 1.8700 H 0 0 0 0 0 0 2.8600 -1.5100 -0.8100 H 0 0 0 0 0 0 5.2800 -1.0100 -1.1700 H 0 0 0 0 0 0 6.0700 1.3700 -1.2400 H 0 0 0 0 0 0 4.4200 3.2300 -0.9600 H 0 0 0 0 0 0 2.0100 2.7300 -0.6000 H 0 0 0 0 0 0 -2.9900 1.6600 1.4400 H 0 0 0 0 0 0 -1.6600 2.1000 3.6800 H 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 1 0 11 23 1 0 11 12 1 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 4 19 1 0 19 23 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 M END $$$$