@MOLECULE n-benzoyl-l-alanylglycyl-l-proline 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1154 -1.5902 1.4226 O.3 1 ALA1111111111 -0.5623 2 O -2.5189 -0.9986 0.4085 O.2 1 ALA1111111111 -0.5205 3 OXT -5.9392 -1.2291 -0.7751 O.2 1 ALA1111111111 -0.4895 4 O 0.5877 0.9551 0.3868 O.2 1 ALA1111111111 -0.5351 5 O 4.1267 -1.7332 -1.2314 O.2 0 UNK0 -0.5341 6 N -3.8617 0.7340 -0.0849 N.am 1 ALA1 -0.5189 7 N -0.4636 -0.2735 -1.2039 N.am 1 ALA1 -0.5551 8 N 2.8858 -0.4384 0.1358 N.am 1 ALA1 -0.5978 9 CA -4.9187 0.3346 0.8434 C.3 1 ALA1 0.0479 10 CB -5.9134 1.5188 0.8437 C.3 1 ALA1 -0.2778 11 CG -5.7247 2.1849 -0.5321 C.3 1 ALA1 -0.2788 12 CD -4.2767 1.8511 -0.9510 C.3 1 ALA1 -0.0541 13 C -2.6916 0.0223 -0.2223 C.2 1 ALA1 0.5525 14 C -5.6725 -0.8940 0.3449 C.2 1 ALA1 0.6083 15 CA -1.6373 0.5921 -1.1727 C.3 1 ALA1 -0.1510 16 CA 1.6530 -1.1278 -0.2332 C.3 1 ALA1 0.0417 17 C 0.5455 -0.0598 -0.2763 C.2 1 ALA1 0.5570 18 CB 1.2777 -2.1789 0.8142 C.3 1 ALA1 -0.4695 19 C 4.0827 -0.8043 -0.4465 C.2 0 UNK0 0.5856 20 C 5.2791 -0.0162 -0.0525 C.ar 0 UNK0 -0.1339 21 C 6.5124 -0.6702 -0.0609 C.ar 0 UNK0 -0.0865 22 C 5.1928 1.3330 0.2945 C.ar 0 UNK0 -0.1176 23 C 7.6596 0.0172 0.3285 C.ar 0 UNK0 -0.1651 24 C 6.3403 2.0140 0.6904 C.ar 0 UNK0 -0.1606 25 C 7.5682 1.3534 0.7157 C.ar 0 UNK0 -0.1167 26 HA -4.4797 0.1205 1.8559 H 1 ALA1 0.1929 27 HB1 -5.6683 2.2167 1.6661 H 1 ALA1 0.1588 28 HB2 -6.9535 1.1960 1.0154 H 1 ALA1 0.1583 29 HG1 -5.8960 3.2694 -0.4883 H 1 ALA1 0.1481 30 HG2 -6.4443 1.7765 -1.2656 H 1 ALA1 0.1570 31 HD1 -4.2247 1.5585 -2.0214 H 1 ALA1 0.1390 32 HD2 -3.5997 2.7177 -0.7882 H 1 ALA1 0.1395 33 HA1 -1.3439 1.6196 -0.8344 H 1 ALA1 0.1946 34 HA2 -2.0479 0.6824 -2.2036 H 1 ALA1 0.1654 35 H -0.6104 -1.1891 -1.6022 H 1 ALA1 0.3158 36 HA 1.7862 -1.6147 -1.2415 H 1 ALA1 0.1851 37 H -6.5896 -2.4275 1.1971 H 1 ALA1 0.3579 38 HB1 2.0544 -2.9569 0.8642 H 1 ALA1 0.1714 39 HB2 0.3227 -2.6654 0.5861 H 1 ALA1 0.1627 40 HB3 1.1831 -1.7404 1.8187 H 1 ALA1 0.1654 41 H 2.8012 0.3000 0.8223 H 1 ALA1 0.3331 42 H 6.5665 -1.7176 -0.3709 H 0 UNK0 0.1725 43 H 4.2400 1.8544 0.2534 H 0 UNK0 0.1580 44 H 8.6254 -0.4861 0.3262 H 0 UNK0 0.1547 45 H 6.2794 3.0602 0.9818 H 0 UNK0 0.1541 46 H 8.4595 1.8883 1.0379 H 0 UNK0 0.1478 @BOND 1 1 14 1 2 1 37 1 3 2 13 2 4 3 14 2 5 4 17 2 6 5 19 2 7 6 9 1 8 6 12 1 9 6 13 am 10 7 15 1 11 7 17 am 12 7 35 1 13 8 16 1 14 8 19 am 15 8 41 1 16 9 10 1 17 9 14 1 18 9 26 1 19 10 11 1 20 10 27 1 21 10 28 1 22 11 12 1 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 15 1 28 15 33 1 29 15 34 1 30 16 17 1 31 16 18 1 32 16 36 1 33 18 38 1 34 18 39 1 35 18 40 1 36 19 20 1 37 20 21 ar 38 20 22 ar 39 21 23 ar 40 21 42 1 41 22 24 ar 42 22 43 1 43 23 25 ar 44 23 44 1 45 24 25 ar 46 24 45 1 47 25 46 1