@MOLECULE gamma-glutamylcysteinylglutamic acid 46 45 0 0 0 SMALL GASTEIGER @ATOM 1 SG -0.2364 -3.2761 0.2963 S.3 1 UNL111111111 -0.1707 2 O 0.8668 -0.4389 -1.5515 O.2 1 UNL111111111 -0.5089 3 O -2.1481 0.7689 1.8001 O.2 1 UNL111111111 -0.5404 4 O 5.5495 -1.8307 -0.9864 O.3 1 UNL111111111 -0.5414 5 OXT 4.4143 -2.1793 0.9065 O.2 1 UNL111111111 -0.5092 6 O -5.9888 -0.2232 -1.8263 O.3 1 UNL111111111 -0.5997 7 OE1 5.5856 3.3472 1.1576 O.3 1 UNL111111111 -0.5683 8 OXT -7.3294 -0.4891 -0.0711 O.2 1 UNL111111111 -0.4493 9 OE2 5.1845 3.3512 -1.0375 O.2 1 UNL111111111 -0.5009 10 N 2.3649 -0.5793 0.1433 N.am 1 UNL111111111 -0.6039 11 N -1.2948 -0.3006 0.0084 N.am 1 UNL111111111 -0.6101 12 N -6.8653 2.3211 0.4513 N.3 1 UNL111111111 -0.6394 13 CA 3.5067 -0.6500 -0.7710 C.3 1 UNL111111111 0.0325 14 CA -0.0345 -0.5470 0.6961 C.3 1 UNL111111111 0.0176 15 CB 4.1634 0.7238 -0.9925 C.3 1 UNL111111111 -0.2737 16 C -4.6575 1.2577 0.6297 C.3 1 UNL111111111 -0.2571 17 C -3.5719 0.5192 -0.1465 C.3 1 UNL111111111 -0.3648 18 C 1.0821 -0.5417 -0.3639 C.2 1 ACE111111111 0.5598 19 CA -5.8718 1.5178 -0.2840 C.3 1 UNL111111111 -0.0078 20 CB -0.0698 -1.8729 1.4708 C.3 1 UNL111111111 -0.3551 21 C -2.3126 0.3659 0.6676 C.2 1 UNL111111111 0.6008 22 CG 4.5980 1.4028 0.3040 C.3 1 UNL111111111 -0.3419 23 C 4.5023 -1.6261 -0.1593 C.2 1 UNL111111111 0.6010 24 C -6.5148 0.1830 -0.6307 C.2 1 UNL111111111 0.6126 25 CD 5.1319 2.7707 0.0129 C.2 1 UNL111111111 0.6449 26 HA 3.1604 -1.0453 -1.7785 H 1 UNL111111111 0.2059 27 HA 0.1432 0.2966 1.4352 H 1 UNL111111111 0.1938 28 HB1 3.4445 1.3756 -1.5424 H 1 UNL111111111 0.1845 29 HB2 5.0293 0.6087 -1.6808 H 1 UNL111111111 0.1754 30 H -4.2665 2.2149 1.0312 H 1 UNL111111111 0.1681 31 H -4.9691 0.6916 1.5351 H 1 UNL111111111 0.1821 32 H -3.9324 -0.4864 -0.4593 H 1 UNL111111111 0.1822 33 H -3.3447 1.0560 -1.0938 H 1 UNL111111111 0.1766 34 H 2.5509 -0.7870 1.1185 H 1 UNL111111111 0.3300 35 H -1.3692 -0.6277 -0.9481 H 1 UNL111111111 0.3407 36 HA -5.5346 2.0144 -1.2364 H 1 UNL111111111 0.1481 37 HB1 -0.9330 -1.8612 2.1696 H 1 UNL111111111 0.1867 38 HB2 0.8335 -1.9957 2.0928 H 1 UNL111111111 0.1612 39 HG1 5.3698 0.8012 0.8356 H 1 UNL111111111 0.1819 40 HG2 3.7510 1.4839 1.0233 H 1 UNL111111111 0.1905 41 H1 -6.4989 3.2176 0.7195 H 1 UNL111111111 0.2620 42 H2 -7.7201 2.4449 -0.0654 H 1 UNL111111111 0.2598 43 HG -0.2652 -4.2858 1.1750 H 1 UNL111111111 0.1653 44 H 6.2169 -2.4780 -0.6340 H 1 UNL111111111 0.3627 45 H -6.3492 -1.0762 -2.1605 H 1 UNL111111111 0.3575 46 HE1 5.9395 4.2614 1.0301 H 1 UNL111111111 0.3583 @BOND 1 1 20 1 2 1 43 1 3 2 18 2 4 3 21 2 5 4 23 1 6 4 44 1 7 5 23 2 8 6 24 1 9 6 45 1 10 7 25 1 11 7 46 1 12 8 24 2 13 9 25 2 14 10 13 1 15 10 18 am 16 10 34 1 17 11 14 1 18 11 21 am 19 11 35 1 20 12 19 1 21 12 41 1 22 12 42 1 23 13 15 1 24 13 23 1 25 13 26 1 26 14 18 1 27 14 20 1 28 14 27 1 29 15 22 1 30 15 28 1 31 15 29 1 32 16 17 1 33 16 19 1 34 16 30 1 35 16 31 1 36 17 21 1 37 17 32 1 38 17 33 1 39 19 24 1 40 19 36 1 41 20 37 1 42 20 38 1 43 22 25 1 44 22 39 1 45 22 40 1