X11_1.log OpenBabel08011912413D Gaussian 09 #p opt b3lyp/6-31g(d) 28 27 0 0 1 0 0 0 0 0999 V2000 -0.3738 -1.9100 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -1.8046 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -3.2769 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -3.4306 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -4.0237 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.4226 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -0.8131 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.4915 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3187 1.1659 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 2.0433 -0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 1.4181 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 0.8365 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 0.9006 -0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 0.5287 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.3690 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 1.6752 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 2.3577 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.2635 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -0.8105 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.6473 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -1.7587 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0133 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 0.6720 0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 0.2923 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 1.0782 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 1.3155 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.9671 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -0.1392 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 1 0 0 0 9 8 1 0 0 0 0 9 23 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 12 1 0 0 0 0 16 11 1 0 0 0 0 19 7 1 0 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 22 19 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 23 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 0 0 0 0 M ROOT 7 M POLY_N_BB 7 M POLY_CA_BB 8 M POLY_C_BB 9 M POLY_O_BB 10 M POLY_IGNORE 2 3 4 5 6 28 24 25 26 27 M POLY_UPPER 23 M POLY_LOWER 1 M POLY_CHG 0 M POLY_PROPERTIES PROTEIN M END