@MOLECULE n-acetyl-l-threonine 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 OG1 1.2633 1.4352 1.3750 O.3 1 THR11111111 -0.5495 2 O 2.4108 -1.0150 -0.9392 O.3 1 THR11111111 -0.5595 3 OXT 1.2362 -2.0387 0.6632 O.2 1 THR11111111 -0.4954 4 O -2.1996 -0.0403 -1.3176 O.2 0 UNK0 -0.5274 5 N -0.8120 -0.2052 0.4585 N.am 1 THR1 -0.6103 6 CA 0.3706 0.0107 -0.3646 C.3 1 THR1 -0.0504 7 CB 1.0679 1.3638 -0.0142 C.3 1 THR1 0.1724 8 CG2 0.2583 2.5454 -0.5277 C.3 1 THR1 -0.5033 9 C 1.3409 -1.1304 -0.1149 C.2 1 THR1 0.6147 10 C -2.0650 -0.2887 -0.1390 C.2 0 UNK0 0.6132 11 C -3.1928 -0.6510 0.7815 C.3 0 UNK0 -0.5285 12 HA 0.0886 0.0253 -1.4620 H 1 THR1 0.2126 13 HB 2.1150 1.3697 -0.4067 H 1 THR1 0.1627 14 H -0.6477 -0.5306 1.4026 H 1 THR1 0.3269 15 HG21 -0.7956 2.4870 -0.2271 H 1 THR1 0.1632 16 HG22 0.2726 2.6009 -1.6237 H 1 THR1 0.1664 17 HG23 0.6635 3.4912 -0.1452 H 1 THR1 0.1638 18 HG1 0.4368 1.6737 1.8410 H 1 THR1 0.3201 19 H -4.1563 -0.5636 0.2506 H 0 UNK0 0.1905 20 H -3.1129 -1.6907 1.1316 H 0 UNK0 0.1822 21 H -3.2450 0.0018 1.6622 H 0 UNK0 0.1742 22 H 3.0911 -1.7229 -0.8093 H 1 THR1 0.3616 @BOND 1 16 8 1 2 12 6 1 3 4 10 2 4 2 22 1 5 2 9 1 6 8 15 1 7 8 17 1 8 8 7 1 9 13 7 1 10 6 9 1 11 6 7 1 12 6 5 1 13 10 5 am 14 10 11 1 15 9 3 2 16 7 1 1 17 19 11 1 18 5 14 1 19 11 20 1 20 11 21 1 21 1 18 1