@MOLECULE n-(chloroacetyl)-l-gamma-glutamylglycine 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 CL -3.4338 2.3636 0.2168 Cl 1 UNL111111111 -0.0835 2 O -1.9746 -2.5771 -1.8110 O.3 1 UNL111111111 -0.5305 3 O 2.2492 -2.0328 -0.2721 O.2 1 UNL111111111 -0.5163 4 OXT -3.3731 -1.8619 -0.2201 O.2 1 UNL111111111 -0.5031 5 O -0.3128 1.3499 -0.8330 O.2 1 UNL111111111 -0.4877 6 O 2.2618 1.5933 -0.3557 O.3 1 UNL111111111 -0.5446 7 O 4.2763 1.8310 -1.3050 O.2 1 UNL111111111 -0.5001 8 N -1.4058 -0.0450 0.5971 N.am 1 UNL111111111 -0.5946 9 N 2.8469 -0.4073 1.1808 N.am 1 UNL111111111 -0.5784 10 C -0.3430 -2.2928 0.8192 C.3 1 UNL111111111 -0.2740 11 CA -0.9985 -1.2521 -0.1137 C.3 1 UNL111111111 0.0200 12 C 0.8068 -1.7014 1.6330 C.3 1 UNL111111111 -0.3480 13 C 1.9873 -1.4084 0.7322 C.2 1 UNL111111111 0.5949 14 C -2.2634 -1.8989 -0.6823 C.2 1 UNL111111111 0.5926 15 C -1.0864 1.2026 0.0845 C.2 1 UNL111111111 0.5743 16 C 3.9172 0.0375 0.2958 C.3 1 UNL111111111 -0.1444 17 C -1.7618 2.3617 0.7818 C.3 1 UNL111111111 -0.3028 18 C 3.5467 1.2376 -0.5553 C.2 1 UNL111111111 0.6037 19 H 0.0444 -3.1279 0.1871 H 1 UNL111111111 0.1873 20 H -1.0977 -2.7411 1.4937 H 1 UNL111111111 0.1533 21 HA -0.2741 -0.9905 -0.9449 H 1 UNL111111111 0.2230 22 H 0.4705 -0.7998 2.1816 H 1 UNL111111111 0.1662 23 H 1.1218 -2.4224 2.4176 H 1 UNL111111111 0.1730 24 H -2.1513 -0.1552 1.2721 H 1 UNL111111111 0.3259 25 H 2.5315 0.2622 1.8677 H 1 UNL111111111 0.3085 26 H 4.2150 -0.7963 -0.4055 H 1 UNL111111111 0.2116 27 H 4.8274 0.2750 0.8997 H 1 UNL111111111 0.1756 28 H -1.7639 2.2830 1.8802 H 1 UNL111111111 0.1730 29 H -1.2974 3.3258 0.5010 H 1 UNL111111111 0.1934 30 H -2.7611 -3.0203 -2.2244 H 1 UNL111111111 0.3580 31 H 1.9147 2.2642 -1.0034 H 1 UNL111111111 0.3734 @BOND 1 1 17 1 2 2 14 1 3 2 30 1 4 3 13 2 5 4 14 2 6 5 15 2 7 6 18 1 8 6 31 1 9 7 18 2 10 8 11 1 11 8 15 am 12 8 24 1 13 9 13 am 14 9 16 1 15 9 25 1 16 10 11 1 17 10 12 1 18 10 19 1 19 10 20 1 20 11 14 1 21 11 21 1 22 12 13 1 23 12 22 1 24 12 23 1 25 15 17 1 26 16 18 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1