TDT2MOL Cc1[nH]cc(CCC(=O)O)c1CC(=O)O 28 28 0 0 0 0 0 -2.7900 -1.4400 0.4000 C 0 0 0 3 0 0 -1.3300 -1.1700 0.1600 C 0 0 0 0 0 0 -0.2800 -2.0700 0.3900 N 0 0 0 1 0 0 0.9200 -1.4300 0.0400 C 0 0 0 1 0 0 0.6000 -0.1400 -0.4200 C 0 0 0 0 0 0 1.5800 0.8800 -0.9000 C 0 0 0 2 0 0 2.9700 0.3000 -0.8900 C 0 0 0 2 0 0 3.3300 -0.1100 0.5100 C 0 0 0 0 0 0 3.7300 -1.2700 0.7300 O 0 0 0 0 0 0 3.2100 0.7800 1.5200 O 0 0 0 1 0 0 -0.7900 0.0200 -0.3400 C 0 0 0 0 0 0 -1.5600 1.2400 -0.7300 C 0 0 0 2 0 0 -2.8400 1.2900 0.0500 C 0 0 0 0 0 0 -3.9300 1.3100 -0.5400 O 0 0 0 0 0 0 -2.8000 1.3100 1.4000 O 0 0 0 1 0 0 -3.0600 -2.4100 -0.0400 H 0 0 0 0 0 0 -3.3900 -0.6500 -0.0600 H 0 0 0 0 0 0 -2.9800 -1.4700 1.4900 H 0 0 0 0 0 0 -0.3700 -3.0000 0.7500 H 0 0 0 0 0 0 1.9300 -1.8700 0.1000 H 0 0 0 0 0 0 1.5500 1.7600 -0.2400 H 0 0 0 0 0 0 1.3200 1.1900 -1.9200 H 0 0 0 0 0 0 3.6800 1.0600 -1.2400 H 0 0 0 0 0 0 3.0000 -0.5800 -1.5500 H 0 0 0 0 0 0 4.0700 0.9300 1.9100 H 0 0 0 0 0 0 -1.7800 1.2100 -1.8000 H 0 0 0 0 0 0 -0.9600 2.1400 -0.5000 H 0 0 0 0 0 0 -3.0400 2.1800 1.7100 H 0 0 0 0 0 0 1 2 1 0 2 11 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 10 1 0 26 12 1 0 27 12 1 0 28 15 1 0 M END $$$$