@MOLECULE n-[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]-l-alanine 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6470 -2.7086 -0.3986 S.3 1 UNL111111111111111 -0.1763 2 O 1.3931 0.3180 -2.1440 O.2 1 UNL111111111111111 -0.5371 3 O 3.4433 -0.3731 1.8215 O.3 1 UNL111111111111111 -0.5738 4 OXT 5.0716 -0.4790 0.3004 O.2 1 UNL111111111111111 -0.4833 5 N 1.7246 0.6449 0.0669 N.am 1 UNL111111111111111 -0.5922 6 C -1.2780 0.9971 -0.0692 C.3 1 UNL111111111111111 -0.1005 7 C -0.4859 -0.1586 -0.7307 C.3 1 UNL111111111111111 -0.2070 8 C -2.7002 0.5662 0.1801 C.ar 1 UNL111111111111111 -0.0076 9 C -0.5316 -1.4108 0.1384 C.3 1 UNL111111111111111 -0.3311 10 C -1.2561 2.2463 -0.9562 C.3 1 UNL111111111111111 -0.4490 11 C 0.9504 0.2698 -1.0147 C.2 0 ACE0 0.5892 12 CA 3.1356 0.9660 -0.1197 C.3 1 UNL1 0.0532 13 C -3.1860 0.5237 1.4887 C.ar 1 UNL1 -0.1765 14 C -3.5390 0.2067 -0.8772 C.ar 1 UNL1 -0.1680 15 C -4.4963 0.1200 1.7365 C.ar 1 UNL1 -0.1355 16 C -4.8480 -0.1978 -0.6275 C.ar 1 UNL1 -0.1358 17 CB 3.4530 2.3638 0.4193 C.3 1 UNL1 -0.4665 18 C -5.3287 -0.2436 0.6800 C.ar 1 UNL1 -0.1585 19 C 4.0080 -0.0361 0.6326 C.2 1 UNL1 0.6020 20 H -0.7907 1.2550 0.9054 H 1 UNL1 0.1439 21 H -0.9571 -0.3755 -1.7289 H 1 UNL1 0.1813 22 H -0.2914 -1.1869 1.1954 H 1 UNL1 0.1672 23 H -1.5604 -1.8270 0.1490 H 1 UNL1 0.1764 24 H -0.2367 2.6318 -1.0853 H 1 UNL1 0.1583 25 H -1.8616 3.0496 -0.5190 H 1 UNL1 0.1550 26 H -1.6547 2.0473 -1.9581 H 1 UNL1 0.1563 27 H 1.4129 0.5268 1.0191 H 1 UNL1 0.3245 28 HA 3.3976 0.9034 -1.2214 H 1 UNL1 0.2072 29 H -2.5460 0.8086 2.3212 H 1 UNL1 0.1508 30 H -3.1737 0.2454 -1.9021 H 1 UNL1 0.1551 31 H -4.8696 0.0883 2.7586 H 1 UNL1 0.1498 32 H -5.4961 -0.4779 -1.4560 H 1 UNL1 0.1508 33 H 0.4922 -2.6319 -1.7283 H 1 UNL1 0.1708 34 HB1 4.5112 2.6177 0.2752 H 1 UNL1 0.1648 35 HB2 2.8590 3.1251 -0.1054 H 1 UNL1 0.1683 36 HB3 3.2279 2.4550 1.4893 H 1 UNL1 0.1610 37 H -6.3508 -0.5614 0.8747 H 1 UNL1 0.1516 38 H 3.9541 -1.0553 2.3237 H 1 UNL1 0.3613 @BOND 1 1 9 1 2 1 33 1 3 2 11 2 4 3 19 1 5 3 38 1 6 4 19 2 7 5 11 am 8 5 12 1 9 5 27 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 20 1 14 7 9 1 15 7 11 1 16 7 21 1 17 8 13 ar 18 8 14 ar 19 9 22 1 20 9 23 1 21 10 24 1 22 10 25 1 23 10 26 1 24 12 17 1 25 12 19 1 26 12 28 1 27 13 15 ar 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 18 ar 32 15 31 1 33 16 18 ar 34 16 32 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1