@MOLECULE (3s,6s)-3,6-bis[(1r)-1-hydroxyethyl]-2,5-piperazinedione 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 OG1 1.2671 -0.7394 -1.5605 O.3 1 THR1111111111 -0.5711 2 OG1 -1.2207 0.2711 -1.6868 O.3 2 THR2222222222 -0.5655 3 O 1.0145 2.5292 0.7667 O.2 1 THR1111111111 -0.5164 4 O -1.0134 -2.3562 1.0791 O.2 2 THR2222222222 -0.5119 5 N 0.8168 -1.0514 1.0795 N.am 1 THR1111111111 -0.5458 6 N -0.8042 1.2361 0.8445 N.am 2 THR2222222222 -0.5950 7 CA 1.4739 0.1860 0.6801 C.3 1 THR1111111111 -0.0773 8 CA -1.4663 -0.0510 0.7123 C.3 2 THR2222222222 -0.0681 9 CB 2.0738 0.0878 -0.7684 C.3 1 THR1111111111 0.1608 10 CB -2.1102 -0.2080 -0.7045 C.3 2 THR2222222222 0.1597 11 C 0.5613 1.4022 0.7586 C.2 1 THR1111111111 0.5535 12 C -0.5387 -1.2469 0.9413 C.2 2 THR2222222222 0.5526 13 CG2 3.4412 -0.5873 -0.7495 C.3 1 THR1111111111 -0.4677 14 CG2 -3.4424 0.5203 -0.7969 C.3 2 THR2222222222 -0.5031 15 HA 2.3215 0.3727 1.4060 H 1 THR1111111111 0.1890 16 HA -2.2825 -0.1233 1.4899 H 2 THR2222222222 0.1841 17 HB 2.1270 1.1023 -1.2277 H 1 THR1111111111 0.1339 18 HB -2.2054 -1.2912 -0.9741 H 2 THR2222222222 0.1759 19 H 1.4111 -1.8792 1.0941 H 1 THR1111111111 0.3301 20 H -1.3937 2.0526 0.9534 H 2 THR2222222222 0.3261 21 HG21 3.4010 -1.5783 -0.2829 H 1 THR1111111111 0.1562 22 HG22 3.7923 -0.7501 -1.7807 H 1 THR1111111111 0.1728 23 HG23 4.1903 0.0193 -0.2318 H 1 THR1111111111 0.1534 24 HG21 -3.3750 1.5711 -0.4987 H 2 THR2222222222 0.1506 25 HG22 -3.8178 0.5014 -1.8321 H 2 THR2222222222 0.1747 26 HG23 -4.2095 0.0420 -0.1744 H 2 THR2222222222 0.1675 27 HG1 0.3475 -0.3952 -1.6321 H 1 THR1111111111 0.3475 28 HG1 -1.1476 1.2497 -1.6690 H 2 THR2222222222 0.3334 @BOND 1 1 9 1 2 1 27 1 3 2 10 1 4 2 28 1 5 3 11 2 6 4 12 2 7 5 7 1 8 5 12 am 9 5 19 1 10 6 8 1 11 6 11 am 12 6 20 1 13 7 9 1 14 7 11 1 15 7 15 1 16 8 10 1 17 8 12 1 18 8 16 1 19 9 13 1 20 9 17 1 21 10 14 1 22 10 18 1 23 13 21 1 24 13 22 1 25 13 23 1 26 14 24 1 27 14 25 1 28 14 26 1