@MOLECULE n-butyryl-l-gamma-glutamyl-l-cysteinylglycine 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.2501 1.5843 0.4631 S.3 1 UNK111111111 -0.1981 2 O 0.6688 -2.4810 0.7603 O.2 1 UNK111111111 -0.5426 3 O 4.9132 -2.0831 1.4436 O.3 1 UNK111111111 -0.5307 4 O 5.7758 -0.9858 -0.3001 O.2 1 UNK111111111 -0.5184 5 O 2.1828 1.2248 1.0061 O.2 0 UNK0 -0.5463 6 O -3.1884 -1.0187 -1.4729 O.2 1 UNK1 -0.5117 7 O -5.3153 1.2476 0.7345 O.3 2 GLY2 -0.5515 8 OXT -7.0410 0.7987 -0.6051 O.2 2 GLY2 -0.4956 9 N 3.3035 0.2283 -0.6914 N.am 1 UNK1 -0.6136 10 N -0.6998 -1.3133 -0.5965 N.am 1 UNK1 -0.6015 11 N -4.1876 -1.1273 0.5578 N.am 2 GLY2 -0.5645 12 C 2.8833 -2.2276 -0.9223 C.3 1 UNK1 -0.2721 13 C 3.3470 -1.0650 -0.0172 C.3 1 UNK1 0.0231 14 C 1.4773 -1.9875 -1.4653 C.3 1 UNK1 -0.3452 15 C -1.7179 -1.1812 0.4403 C.3 1 UNK1 0.0167 16 C 0.4824 -1.9696 -0.3251 C.2 1 UNK1 0.5970 17 C 4.8093 -1.3394 0.3239 C.2 1 UNK1 0.5972 18 C 2.7760 1.3420 -0.0474 C.2 0 UNK0 0.5986 19 C 2.9523 2.6438 -0.7917 C.3 0 UNK0 -0.3638 20 C -1.4229 0.0019 1.3695 C.3 1 UNK1 -0.3494 21 C -3.0747 -1.0534 -0.2671 C.2 1 UNK1 0.5565 22 C 2.8502 3.8316 0.1731 C.3 0 UNK0 -0.2257 23 C 2.7891 5.1447 -0.6035 C.3 0 UNK0 -0.4423 24 CA -5.5038 -0.9918 -0.0479 C.3 2 GLY2 -0.1395 25 C -6.0489 0.4184 -0.0424 C.2 2 GLY2 0.6068 26 H 2.8967 -3.1667 -0.3192 H 1 UNK1 0.1825 27 H 3.5953 -2.3849 -1.7548 H 1 UNK1 0.1524 28 H 2.7110 -1.0393 0.9217 H 1 UNK1 0.2263 29 H 1.1981 -2.7902 -2.1795 H 1 UNK1 0.1737 30 H 1.4434 -1.0383 -2.0403 H 1 UNK1 0.1713 31 H -1.7199 -2.1292 1.0617 H 1 UNK1 0.1892 32 H 3.8785 0.3204 -1.5176 H 1 UNK1 0.3218 33 H -0.9001 -0.8688 -1.4837 H 1 UNK1 0.3383 34 H 2.1783 2.7170 -1.5857 H 0 UNK0 0.1741 35 H 3.9274 2.6853 -1.3182 H 0 UNK0 0.1652 36 H -2.2131 0.1305 2.1288 H 1 UNK1 0.1647 37 H -0.4881 -0.2209 1.9318 H 1 UNK1 0.1951 38 H 1.9544 3.7252 0.8192 H 0 UNK0 0.1567 39 H 3.7099 3.8347 0.8730 H 0 UNK0 0.1462 40 H -4.1250 -0.9114 1.5419 H 2 GLY2 0.3177 41 H 1.9069 5.1892 -1.2527 H 0 UNK0 0.1454 42 H 2.7334 6.0028 0.0777 H 0 UNK0 0.1473 43 H 3.6733 5.2893 -1.2341 H 0 UNK0 0.1428 44 HA1 -6.2287 -1.6597 0.4841 H 2 GLY2 0.1800 45 HA2 -5.4772 -1.3491 -1.1164 H 2 GLY2 0.2113 46 H 5.8500 -2.2784 1.7071 H 1 UNK1 0.3553 47 H 0.0768 1.7731 0.5866 H 1 UNK1 0.1953 48 H -5.6298 2.1904 0.7123 H 2 GLY2 0.3637 @BOND 1 1 20 1 2 1 47 1 3 2 16 2 4 3 17 1 5 3 46 1 6 4 17 2 7 5 18 2 8 6 21 2 9 7 25 1 10 7 48 1 11 8 25 2 12 9 13 1 13 9 18 am 14 9 32 1 15 10 15 1 16 10 16 am 17 10 33 1 18 11 21 am 19 11 24 1 20 11 40 1 21 12 13 1 22 12 14 1 23 12 26 1 24 12 27 1 25 13 17 1 26 13 28 1 27 14 16 1 28 14 29 1 29 14 30 1 30 15 20 1 31 15 21 1 32 15 31 1 33 18 19 1 34 19 22 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 22 23 1 40 22 38 1 41 22 39 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 25 1 46 24 44 1 47 24 45 1