@MOLECULE ac-ala-oh 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT 1.6150 -1.3449 0.6155 O.3 1 ALA1111111 -0.5727 2 O 2.4727 -0.2185 -1.1055 O.2 1 ALA1111111 -0.4856 3 O -1.9546 0.5863 -1.2106 O.2 0 UNK0 -0.5266 4 N -0.6729 -0.0230 0.5475 N.am 1 ALA1 -0.6161 5 CA 0.4959 0.6769 0.0311 C.3 1 ALA1 0.0546 6 CB 1.0215 1.7018 1.0413 C.3 1 ALA1 -0.4682 7 C 1.6274 -0.3051 -0.2587 C.2 1 ALA1 0.5989 8 C -1.8590 -0.0334 -0.1731 C.2 0 UNK0 0.6154 9 C -2.9754 -0.8315 0.4358 C.3 0 UNK0 -0.5284 10 HA 0.2262 1.1950 -0.9427 H 1 ALA1 0.2086 11 HB1 1.8886 2.2460 0.6432 H 1 ALA1 0.1676 12 HB2 0.2478 2.4465 1.2751 H 1 ALA1 0.1696 13 HB3 1.3222 1.2358 1.9874 H 1 ALA1 0.1595 14 H -0.5443 -0.5699 1.3839 H 1 ALA1 0.3231 15 H -3.8704 -0.7779 -0.2074 H 0 UNK0 0.1905 16 H -2.7146 -1.8933 0.5401 H 0 UNK0 0.1762 17 H -3.2634 -0.4507 1.4243 H 0 UNK0 0.1742 18 HXT 2.3335 -2.0052 0.4552 H 1 ALA1 0.3593 @BOND 1 3 8 2 2 2 7 2 3 10 5 1 4 7 5 1 5 7 1 1 6 15 9 1 7 8 9 1 8 8 4 am 9 5 4 1 10 5 6 1 11 9 16 1 12 9 17 1 13 18 1 1 14 4 14 1 15 11 6 1 16 6 12 1 17 6 13 1