@MOLECULE (3r,6s)-3,6-bis[(1r)-1-hydroxyethyl]-2,5-piperazinedione 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 OG1 -3.2072 0.8678 -0.7854 O.3 1 THR1111111111 -0.5622 2 OG1 3.1353 0.0181 0.7787 O.3 2 THR2222222222 -0.5177 3 O -1.1055 2.2540 1.0601 O.2 1 THR1111111111 -0.5155 4 O 1.2726 -2.3310 0.3087 O.2 2 THR2222222222 -0.4782 5 N -0.6108 -1.2384 0.8502 N.am 1 THR1111111111 -0.5969 6 N 0.5656 1.1581 0.0415 N.am 2 THR2222222222 -0.5880 7 CA -1.4887 -0.0949 0.6643 C.3 1 THR1111111111 -0.0673 8 CA 1.0984 -0.0738 -0.5355 C.3 2 THR2222222222 -0.0719 9 CB -2.3100 -0.2138 -0.6626 C.3 1 THR1111111111 0.1629 10 CB 2.6550 -0.0690 -0.5330 C.3 2 THR2222222222 0.1646 11 C -0.6779 1.2043 0.6252 C.2 1 THR1111111111 0.5478 12 C 0.6279 -1.3106 0.2413 C.2 2 THR2222222222 0.5564 13 CG2 -3.1940 -1.4560 -0.6668 C.3 1 THR1111111111 -0.4725 14 CG2 3.2274 1.0537 -1.3919 C.3 2 THR2222222222 -0.5071 15 HA -2.2129 -0.0285 1.5253 H 1 THR1111111111 0.1917 16 HA 0.7339 -0.1827 -1.5963 H 2 THR2222222222 0.1668 17 HB -1.6462 -0.1882 -1.5524 H 1 THR1111111111 0.1240 18 HB 3.0249 -1.0782 -0.8599 H 2 THR2222222222 0.1782 19 H -0.9648 -2.0320 1.3687 H 1 THR1111111111 0.3340 20 H 1.1276 1.9962 -0.0189 H 2 THR2222222222 0.3294 21 HG21 -3.8064 -1.4763 -1.5814 H 1 THR1111111111 0.1698 22 HG22 -2.6140 -2.3823 -0.6384 H 1 THR1111111111 0.1548 23 HG23 -3.9010 -1.4487 0.1714 H 1 THR1111111111 0.1630 24 HG21 3.1052 2.0401 -0.9322 H 2 THR2222222222 0.1511 25 HG22 4.3120 0.9163 -1.5209 H 2 THR2222222222 0.1726 26 HG23 2.7805 1.0816 -2.3909 H 2 THR2222222222 0.1592 27 HG1 -2.9166 1.6661 -0.2965 H 1 THR1111111111 0.3388 28 HG1 2.8331 0.8329 1.2286 H 2 THR2222222222 0.3126 @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