@MOLECULE n-[(2r)-3-(1,3-benzodioxol-5-yl)-2-(sulfanylmethyl)propanoyl]-d-alanine 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5135 -3.8845 0.8234 S.3 1 UNL111111111 -0.1876 2 O 2.8758 2.3463 0.4743 O.3 1 UNL111111111 -0.3336 3 O 4.7341 0.9122 0.7084 O.3 1 UNL111111111 -0.3427 4 O -0.7666 -0.4344 1.2373 O.2 1 UNL111111111 -0.5029 5 O -3.6023 2.1582 -1.4438 O.3 1 UNL111111111 -0.5777 6 OXT -2.9790 3.5942 0.1425 O.2 1 UNL111111111 -0.4842 7 N -2.3503 0.1439 -0.2629 N.am 1 UNL111111111 -0.6206 8 C -0.8499 -1.7251 -0.8140 C.3 1 UNL111111111 -0.1774 9 C 0.1584 -1.1144 -1.8124 C.3 1 UNL111111111 -0.2809 10 C 1.4056 -0.6143 -1.1476 C.ar 1 UNL111111111 0.0098 11 C -0.2378 -2.8831 -0.0299 C.3 1 UNL111111111 -0.3093 12 C -1.2931 -0.6444 0.1678 C.2 0 ACE0 0.5862 13 C 1.4283 0.7132 -0.6682 C.ar 1 UNL1 -0.1944 14 C 2.5087 -1.4537 -1.0215 C.ar 1 UNL1 -0.1829 15 CA -2.8737 1.1914 0.6075 C.3 1 UNL1 0.0605 16 C 2.5933 1.1167 -0.0661 C.ar 1 UNL1 0.1462 17 C 3.7099 0.2572 0.0706 C.ar 1 UNL1 0.1223 18 C 3.6980 -1.0327 -0.3976 C.ar 1 UNL1 -0.1780 19 CB -4.1973 0.7826 1.2614 C.3 1 UNL1 -0.4750 20 C 4.2203 2.2339 0.9915 C.3 1 UNL1 0.1565 21 C -3.1257 2.4562 -0.2056 C.2 1 UNL1 0.6050 22 H -1.7273 -2.0869 -1.4065 H 1 UNL1 0.1525 23 H 0.4072 -1.8712 -2.5858 H 1 UNL1 0.1552 24 H -0.3340 -0.2887 -2.3720 H 1 UNL1 0.1598 25 H 0.4425 -2.4922 0.7661 H 1 UNL1 0.2055 26 H 0.3886 -3.5205 -0.6758 H 1 UNL1 0.1584 27 H 0.5670 1.3680 -0.7560 H 1 UNL1 0.1799 28 H 2.4648 -2.4688 -1.4118 H 1 UNL1 0.1544 29 H -2.8594 -0.0373 -1.1124 H 1 UNL1 0.3227 30 HA -2.1059 1.4303 1.4090 H 1 UNL1 0.2087 31 H 4.5503 -1.6948 -0.2958 H 1 UNL1 0.1726 32 HB1 -4.9733 0.5550 0.5213 H 1 UNL1 0.1586 33 HB2 -4.0584 -0.1191 1.8768 H 1 UNL1 0.1758 34 HB3 -4.5803 1.5706 1.9225 H 1 UNL1 0.1647 35 H 4.1701 2.3461 2.0841 H 1 UNL1 0.1437 36 H 4.8479 2.9583 0.4551 H 1 UNL1 0.1403 37 H -1.9241 -4.6485 -0.1954 H 1 UNL1 0.1487 38 H -3.7768 2.9532 -2.0038 H 1 UNL1 0.3593 @BOND 1 1 11 1 2 1 37 1 3 2 16 1 4 2 20 1 5 3 17 1 6 3 20 1 7 4 12 2 8 5 21 1 9 5 38 1 10 6 21 2 11 7 12 am 12 7 15 1 13 7 29 1 14 8 9 1 15 8 11 1 16 8 12 1 17 8 22 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 13 ar 22 10 14 ar 23 11 25 1 24 11 26 1 25 13 16 ar 26 13 27 1 27 14 18 ar 28 14 28 1 29 15 19 1 30 15 21 1 31 15 30 1 32 16 17 ar 33 17 18 ar 34 18 31 1 35 19 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1