cym.log OpenBabel06231518003D Gaussian 09 # opt b3lyp/6-31g(d) geom=connectivity 22 21 0 0 1 0 0 0 0 0999 V2000 0.6338 0.6349 0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -0.5810 -0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5025 -2.0501 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.6997 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -1.1013 -0.1284 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 0.4739 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.3684 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -2.1479 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -2.4803 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.9997 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 1.8881 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 2.1994 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 2.9839 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 3.7487 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 3.4614 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 2.6055 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -0.1212 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 0.7950 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 -0.2933 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.3605 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -0.0767 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.3314 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 6 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 4 8 1 0 0 0 0 5 4 1 0 0 0 0 9 4 1 0 0 0 0 10 3 2 0 0 0 0 11 1 1 0 0 0 0 11 13 1 0 0 0 0 12 11 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 17 10 1 0 0 0 0 17 19 1 0 0 0 0 18 17 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 M ROOT 1 M POLY_N_BB 1 M POLY_CA_BB 2 M POLY_C_BB 10 M POLY_O_BB 3 M POLY_IGNORE 13 14 15 16 19 20 21 22 M POLY_UPPER 18 M POLY_LOWER 11 M POLY_CHG -1 M POLY_PROPERTIES PROTEIN CHARGED M END