@MOLECULE para-acetyl-l-phenylalanine 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT 2.1962 -1.5201 1.0959 O.3 1 UNL1111111 -0.5483 2 O 3.9464 -1.3745 -0.2805 O.2 1 UNL1111111 -0.4991 3 O -4.5021 0.7045 0.6631 O.2 1 UNL1111111 -0.4527 4 N 3.9767 1.3714 0.2969 N.3 1 UNL1111111 -0.6429 5 C 1.7642 0.9633 -0.8796 C.3 1 UNL1111111 -0.3487 6 CA 2.6965 0.6524 0.3183 C.3 1 UNL1111111 0.0072 7 C 0.3314 0.6511 -0.5671 C.ar 1 UNL1111111 0.0520 8 C -0.1989 -0.5988 -0.8992 C.ar 1 UNL1111111 -0.1871 9 C -0.4920 1.6089 0.0286 C.ar 1 UNL1111111 -0.2013 10 C -2.3658 0.0840 -0.0745 C.ar 1 UNL1111111 -0.1749 11 C -1.5399 -0.8787 -0.6567 C.ar 1 UNL1111111 -0.0906 12 C -1.8343 1.3279 0.2723 C.ar 1 UNL1111111 -0.0647 13 C 3.0531 -0.8284 0.3095 C.2 1 UNL1111111 0.6236 14 C -3.8050 -0.1638 0.1926 C.2 1 UNL1111111 0.4887 15 C -4.3757 -1.5110 -0.1394 C.3 1 UNL1111111 -0.5447 16 H 2.1027 0.4136 -1.7837 H 1 UNL1111111 0.1668 17 H 1.8692 2.0348 -1.1537 H 1 UNL1111111 0.1638 18 HA 2.1743 0.9200 1.2828 H 1 UNL1111111 0.1894 19 H 0.4367 -1.3556 -1.3539 H 1 UNL1111111 0.1581 20 H -0.0941 2.5838 0.3014 H 1 UNL1111111 0.1572 21 H -1.9380 -1.8565 -0.9291 H 1 UNL1111111 0.1526 22 H -2.4825 2.0822 0.7309 H 1 UNL1111111 0.1740 23 H1 3.8655 2.3657 0.2219 H 1 UNL1111111 0.2627 24 H2 4.6053 1.0355 -0.4201 H 1 UNL1111111 0.2723 25 H -3.8579 -2.3170 0.3980 H 1 UNL1111111 0.1739 26 H -4.3098 -1.7178 -1.2161 H 1 UNL1111111 0.1741 27 H -5.4403 -1.5673 0.1391 H 1 UNL1111111 0.1832 28 HXT 2.3979 -2.4886 1.1538 H 1 UNL1111111 0.3554 @BOND 1 16 5 1 2 19 8 1 3 26 15 1 4 17 5 1 5 21 11 1 6 8 11 ar 7 8 7 ar 8 5 7 1 9 5 6 1 10 11 10 ar 11 7 9 ar 12 24 4 1 13 2 13 2 14 15 27 1 15 15 14 1 16 15 25 1 17 10 14 1 18 10 12 ar 19 9 12 ar 20 9 20 1 21 14 3 2 22 23 4 1 23 12 22 1 24 4 6 1 25 13 6 1 26 13 1 1 27 6 18 1 28 1 28 1