@MOLECULE 1-[(2s)-2-methyl-3-sulfanylpropanoyl]-l-prolyl-l-phenylalanine 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1504 -0.0988 -2.1167 S.3 1 UNL1111111111 -0.2174 2 O 1.9947 1.9937 1.2367 O.2 1 UNL1111111111 -0.5293 3 O -1.1310 0.2418 -1.1914 O.2 1 UNL1111111111 -0.6152 4 O 3.6096 0.5444 -2.2273 O.3 1 UNL1111111111 -0.5418 5 OXT 5.0517 0.3133 -0.5426 O.2 1 UNL1111111111 -0.4987 6 N -1.1766 1.8064 0.4015 N.am 1 UNL1111111111 -0.5016 7 N 1.5482 0.5729 -0.4686 N.am 1 UNL1111111111 -0.5849 8 C 0.0278 2.4699 -0.1160 C.3 1 UNL1111111111 0.0214 9 C 0.0394 3.8687 0.5273 C.3 1 UNL1111111111 -0.2714 10 C -0.8361 3.7420 1.7861 C.3 1 UNL1111111111 -0.2763 11 C -1.7784 2.5505 1.5214 C.3 1 UNL1111111111 -0.0549 12 C 1.2741 1.6678 0.3180 C.2 0 ACE0 0.5503 13 C -1.6916 0.6879 -0.1982 C.2 1 UNL1 0.5890 14 C -2.9319 0.0399 0.3987 C.3 1 UNL1 -0.1598 15 CA 2.6982 -0.2688 -0.1776 C.3 1 UNL1 0.0496 16 C -3.5311 -0.9404 -0.6100 C.3 1 UNL1 -0.2955 17 C -2.5221 -0.7172 1.6648 C.3 1 UNL1 -0.4576 18 CB 2.4596 -1.7261 -0.6203 C.3 1 UNL1 -0.3165 19 C 3.9242 0.2333 -0.9470 C.2 1 UNL1 0.6039 20 CG 1.3408 -2.3764 0.1327 C.ar 1 UNL1 0.0174 21 CD1 1.4283 -2.5581 1.5145 C.ar 1 UNL1 -0.1643 22 CD2 0.2198 -2.8427 -0.5581 C.ar 1 UNL1 -0.1545 23 CE1 0.4104 -3.2210 2.1959 C.ar 1 UNL1 -0.1427 24 CE2 -0.7898 -3.5175 0.1241 C.ar 1 UNL1 -0.1491 25 CZ -0.6934 -3.7128 1.5009 C.ar 1 UNL1 -0.1670 26 H -0.0123 2.5271 -1.2356 H 1 UNL1 0.1718 27 H 1.0672 4.1900 0.7846 H 1 UNL1 0.1761 28 H -0.3647 4.6229 -0.1685 H 1 UNL1 0.1460 29 H -0.2016 3.5474 2.6719 H 1 UNL1 0.1614 30 H -1.3941 4.6672 1.9921 H 1 UNL1 0.1446 31 H -1.8653 1.8990 2.4168 H 1 UNL1 0.1403 32 H -2.7984 2.8928 1.2437 H 1 UNL1 0.1366 33 H -3.6855 0.8252 0.6608 H 1 UNL1 0.1664 34 H 0.8740 0.2417 -1.1593 H 1 UNL1 0.3545 35 HA 2.9448 -0.2143 0.9254 H 1 UNL1 0.1949 36 H -4.3899 -1.4793 -0.1669 H 1 UNL1 0.1650 37 H -2.7820 -1.7088 -0.8915 H 1 UNL1 0.1755 38 H -1.7420 -1.4648 1.4499 H 1 UNL1 0.1744 39 H -2.1156 -0.0540 2.4366 H 1 UNL1 0.1522 40 H -3.3733 -1.2496 2.1049 H 1 UNL1 0.1586 41 HB1 3.3941 -2.3144 -0.4739 H 1 UNL1 0.1732 42 HB2 2.2698 -1.7536 -1.7173 H 1 UNL1 0.1739 43 H -2.9781 0.1850 -2.7100 H 1 UNL1 0.1911 44 HD1 2.2933 -2.1869 2.0618 H 1 UNL1 0.1577 45 HD2 0.1288 -2.6779 -1.6311 H 1 UNL1 0.1591 46 H 4.3757 0.8934 -2.7469 H 1 UNL1 0.3494 47 HE1 0.4817 -3.3630 3.2724 H 1 UNL1 0.1482 48 HE2 -1.6519 -3.8972 -0.4207 H 1 UNL1 0.1478 49 HZ -1.4766 -4.2495 2.0308 H 1 UNL1 0.1480 @BOND 1 1 16 1 2 1 43 1 3 2 12 2 4 3 13 2 5 4 19 1 6 4 46 1 7 5 19 2 8 6 8 1 9 6 11 1 10 6 13 am 11 7 12 am 12 7 15 1 13 7 34 1 14 8 9 1 15 8 12 1 16 8 26 1 17 9 10 1 18 9 27 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 13 14 1 26 14 16 1 27 14 17 1 28 14 33 1 29 15 18 1 30 15 19 1 31 15 35 1 32 16 36 1 33 16 37 1 34 17 38 1 35 17 39 1 36 17 40 1 37 18 20 1 38 18 41 1 39 18 42 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 44 1 44 22 24 ar 45 22 45 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1