@MOLECULE n-acetyl-d-tyrosine 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6676 0.5440 0.7116 O.3 1 TYR1111111111 -0.5575 2 OXT -3.0744 2.1889 -0.6717 O.2 1 TYR1111111111 -0.4963 3 OH 4.8099 -0.3368 -0.3703 O.3 1 TYR1111111111 -0.4716 4 O -1.3033 -1.8352 -1.5607 O.2 0 UNK0 -0.5246 5 N -1.4916 -0.8517 0.4636 N.am 1 TYR1 -0.6052 6 CA -1.4204 0.4819 -0.1107 C.3 1 TYR1 0.0397 7 CB -0.4322 1.3850 0.6632 C.3 1 TYR1 -0.2999 8 CG 0.9727 0.9281 0.4220 C.ar 1 TYR1 -0.0610 9 CD1 1.6289 0.1445 1.3713 C.ar 1 TYR1 -0.0865 10 CD2 1.6166 1.2716 -0.7739 C.ar 1 TYR1 -0.0915 11 C -2.7782 1.1792 -0.0907 C.2 1 TYR1 0.5917 12 CE1 2.9279 -0.3033 1.1415 C.ar 1 TYR1 -0.3088 13 CE2 2.9090 0.8366 -1.0266 C.ar 1 TYR1 -0.2331 14 C -1.4475 -1.9655 -0.3647 C.2 0 UNK0 0.6194 15 CZ 3.5457 0.0508 -0.0582 C.ar 1 TYR1 0.2865 16 C -1.5544 -3.2892 0.3354 C.3 0 UNK0 -0.5274 17 HA -1.0962 0.4050 -1.1953 H 1 TYR1 0.2140 18 HB1 -0.5572 2.4410 0.3332 H 1 TYR1 0.1754 19 HB2 -0.6735 1.3879 1.7431 H 1 TYR1 0.1552 20 H -1.7085 -0.9196 1.4416 H 1 TYR1 0.3167 21 HD1 1.1257 -0.1249 2.2990 H 1 TYR1 0.1467 22 HD2 1.0962 1.8806 -1.5151 H 1 TYR1 0.1602 23 HE1 3.4395 -0.9133 1.8758 H 1 TYR1 0.1579 24 HE2 3.4286 1.0849 -1.9496 H 1 TYR1 0.1774 25 H -1.4762 -4.1105 -0.3971 H 0 UNK0 0.1902 26 H -0.7486 -3.4312 1.0683 H 0 UNK0 0.1744 27 H -2.5156 -3.4066 0.8531 H 0 UNK0 0.1750 28 H -4.5654 0.9610 0.7095 H 1 TYR1 0.3569 29 HH 5.2141 -0.8981 0.3335 H 1 TYR1 0.3263 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 15 1 5 3 29 1 6 4 14 2 7 5 6 1 8 5 14 am 9 5 20 1 10 6 7 1 11 6 11 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 ar 17 8 10 ar 18 9 12 ar 19 9 21 1 20 10 13 ar 21 10 22 1 22 12 15 ar 23 12 23 1 24 13 15 ar 25 13 24 1 26 14 16 1 27 16 25 1 28 16 26 1 29 16 27 1