@MOLECULE cbz-l-ala-oh 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.4754 0.4066 -0.0490 O.3 1 UNL11111111 -0.4149 2 OXT 3.4816 -1.8787 0.5917 O.3 1 UNL11111111 -0.5622 3 O 1.0122 1.7946 -1.0896 O.2 1 UNL11111111 -0.5560 4 O 4.8331 -0.9137 -0.8997 O.2 1 UNL11111111 -0.4828 5 N 1.7062 0.0972 0.3134 N.am 1 UNL11111111 -0.5945 6 CA 3.1197 0.4394 0.2120 C.3 1 UNL11111111 0.0666 7 C -2.7625 0.3632 -0.3033 C.ar 1 UNL11111111 -0.0431 8 C -1.5355 1.1100 -0.7260 C.3 1 UNL11111111 -0.0168 9 CB 3.6639 0.9983 1.5295 C.3 1 UNL11111111 -0.4738 10 C 0.7760 0.8645 -0.3500 C.2 0 ACE0 0.7167 11 C 3.9170 -0.8177 -0.1317 C.2 1 UNL1 0.6029 12 C -3.2124 -0.7185 -1.0620 C.ar 1 UNL1 -0.1298 13 C -3.4375 0.7358 0.8593 C.ar 1 UNL1 -0.1315 14 C -4.3483 -1.4198 -0.6628 C.ar 1 UNL1 -0.1540 15 C -4.5733 0.0323 1.2550 C.ar 1 UNL1 -0.1549 16 C -5.0293 -1.0428 0.4938 C.ar 1 UNL1 -0.1365 17 HA 3.2697 1.1928 -0.6224 H 1 UNL1 0.2028 18 H -1.3504 1.0784 -1.8166 H 1 UNL1 0.1504 19 H -1.5216 2.1651 -0.3942 H 1 UNL1 0.1455 20 H 1.4337 -0.6447 0.9443 H 1 UNL1 0.3416 21 HB1 4.7287 1.2535 1.4479 H 1 UNL1 0.1664 22 HB2 3.1304 1.9160 1.8145 H 1 UNL1 0.1702 23 HB3 3.5519 0.2859 2.3575 H 1 UNL1 0.1660 24 H -2.6739 -1.0183 -1.9599 H 1 UNL1 0.1561 25 H -3.0757 1.5695 1.4597 H 1 UNL1 0.1545 26 H -4.7018 -2.2635 -1.2521 H 1 UNL1 0.1511 27 H -5.1032 0.3207 2.1605 H 1 UNL1 0.1503 28 H -5.9170 -1.5901 0.8054 H 1 UNL1 0.1495 29 HXT 3.9595 -2.7218 0.3906 H 1 UNL1 0.3601 @BOND 1 24 12 1 2 18 8 1 3 26 14 1 4 3 10 2 5 12 14 ar 6 12 7 ar 7 4 11 2 8 8 19 1 9 8 7 1 10 8 1 1 11 14 16 ar 12 17 6 1 13 10 1 1 14 10 5 am 15 7 13 ar 16 11 6 1 17 11 2 1 18 6 5 1 19 6 9 1 20 5 20 1 21 29 2 1 22 16 28 1 23 16 15 ar 24 13 15 ar 25 13 25 1 26 15 27 1 27 21 9 1 28 9 22 1 29 9 23 1