@MOLECULE glycyl-l-tyrosylglycine 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1134 0.2178 -1.8035 O.2 2 TYR2222222222 -0.5155 2 O -0.7756 -1.8981 1.2518 O.2 1 GLY1111111111 -0.5335 3 OH 5.9716 0.7413 1.1495 O.3 2 TYR2222222222 -0.4716 4 O -3.8858 0.3940 1.2758 O.3 3 GLY3333333333 -0.5448 5 OXT -5.5998 1.6628 0.6170 O.2 3 GLY3333333333 -0.4965 6 N -0.0084 -1.3112 -0.7901 N.am 2 TYR2222222222 -0.5930 7 N -2.0188 1.6247 -0.0238 N.am 3 GLY3333333333 -0.5628 8 N -1.2797 -4.5536 0.4295 N.3 1 GLY1111111111 -0.5902 9 CA -0.1068 0.1051 -0.4536 C.3 2 TYR2222222222 0.0215 10 CB 0.9064 0.9404 -1.2665 C.3 2 TYR2222222222 -0.2959 11 CG 2.2642 0.8549 -0.6421 C.ar 2 TYR2222222222 -0.0668 12 C -1.5209 0.6008 -0.8202 C.2 2 TYR2222222222 0.5433 13 CD1 2.6454 1.8154 0.3031 C.ar 2 TYR2222222222 -0.0997 14 CD2 3.1409 -0.1752 -0.9817 C.ar 2 TYR2222222222 -0.0765 15 C -0.4084 -2.2456 0.1481 C.2 1 GLY1111111111 0.5361 16 CE1 3.8968 1.7628 0.8998 C.ar 2 TYR2222222222 -0.2367 17 CE2 4.4038 -0.2522 -0.3979 C.ar 2 TYR2222222222 -0.3068 18 CA -3.3752 2.1002 -0.2725 C.3 3 GLY3333333333 -0.1425 19 CZ 4.7619 0.7235 0.5325 C.ar 2 TYR2222222222 0.2872 20 CA -0.2996 -3.7122 -0.2698 C.3 1 GLY1111111111 -0.1834 21 C -4.4290 1.3994 0.5565 C.2 3 GLY3333333333 0.6055 22 HA 0.0928 0.2225 0.6512 H 2 TYR2222222222 0.1899 23 HB1 0.5697 2.0010 -1.3245 H 2 TYR2222222222 0.1673 24 HB2 0.9245 0.6054 -2.3242 H 2 TYR2222222222 0.1631 25 H 0.1224 -1.5461 -1.7625 H 2 TYR2222222222 0.3189 26 HD1 1.9570 2.6163 0.5715 H 2 TYR2222222222 0.1530 27 HD2 2.8413 -0.9309 -1.7090 H 2 TYR2222222222 0.1507 28 H -1.6820 1.7345 0.9264 H 3 GLY3333333333 0.3177 29 HE1 4.2095 2.4987 1.6329 H 2 TYR2222222222 0.1751 30 HE2 5.0865 -1.0518 -0.6637 H 2 TYR2222222222 0.1602 31 HA1 -3.4186 3.1990 -0.0644 H 3 GLY3333333333 0.1783 32 HA2 -3.6409 1.9662 -1.3592 H 3 GLY3333333333 0.2079 33 HA1 0.7322 -4.0719 -0.0306 H 1 GLY1111111111 0.1739 34 HA2 -0.4331 -3.8461 -1.3669 H 1 GLY1111111111 0.1635 35 H1 -2.2216 -4.2234 0.2673 H 1 GLY1111111111 0.2534 36 H2 -1.1196 -4.5430 1.4302 H 1 GLY1111111111 0.2599 37 HH 6.5487 -0.0079 0.8713 H 2 TYR2222222222 0.3276 38 H -4.5385 -0.1226 1.8113 H 3 GLY3333333333 0.3620 @BOND 1 1 12 2 2 2 15 2 3 3 19 1 4 3 37 1 5 4 21 1 6 4 38 1 7 5 21 2 8 6 9 1 9 6 15 am 10 6 25 1 11 7 12 am 12 7 18 1 13 7 28 1 14 8 20 1 15 8 35 1 16 8 36 1 17 9 10 1 18 9 12 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 13 ar 24 11 14 ar 25 13 16 ar 26 13 26 1 27 14 17 ar 28 14 27 1 29 15 20 1 30 16 19 ar 31 16 29 1 32 17 19 ar 33 17 30 1 34 18 21 1 35 18 31 1 36 18 32 1 37 20 33 1 38 20 34 1