@MOLECULE 5-oxo-l-prolyl-l-histidyl-d-alanine 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8712 -0.5122 -1.4698 O.2 1 UNL1111111111 -0.4896 2 O 5.9160 1.0868 -1.0628 O.2 1 UNL1111111111 -0.4945 3 O -0.0794 0.4629 1.8014 O.2 1 UNL1111111111 -0.5534 4 O -2.3348 2.6469 -1.5973 O.3 1 UNL1111111111 -0.5589 5 OXT -1.9711 4.4360 -0.3086 O.2 1 UNL1111111111 -0.4840 6 N 4.5082 -0.6924 -0.8876 N.am 1 UNL1111111111 -0.5951 7 N 1.1254 -1.5282 0.4147 N.am 1 UNL1111111111 -0.5883 8 N -1.5704 0.9027 0.1556 N.am 1 UNL1111111111 -0.5769 9 ND1 -3.7077 -2.0761 0.7688 N.ar 1 UNL1111111111 -0.3631 10 NE2 -4.2831 -2.0481 -1.4056 N.ar 1 UNL1111111111 -0.3532 11 CA 3.5703 -1.2694 0.0725 C.3 1 UNL1111111111 -0.0017 12 C 3.9117 -0.5952 1.4327 C.3 1 UNL1111111111 -0.2819 13 C 4.9164 0.5237 1.1087 C.3 1 UNL1111111111 -0.3538 14 CA -0.2661 -1.2125 0.0892 C.3 1 UNL1111111111 0.0183 15 C 2.1317 -1.0165 -0.4021 C.2 1 ACE1111111111 0.5362 16 C 5.2009 0.4034 -0.3753 C.2 1 UNL1111111111 0.5975 17 CB -1.1898 -2.3246 0.6399 C.3 1 UNL1111111111 -0.2935 18 C -0.6295 0.1206 0.7731 C.2 1 UNL1111111111 0.5419 19 CG -2.5287 -2.2171 0.0303 C.ar 1 UNL1111111111 -0.0216 20 CA -1.8911 2.2206 0.7025 C.3 1 UNL1111111111 0.0490 21 CD2 -2.9107 -2.2023 -1.3153 C.ar 1 UNL1111111111 -0.0856 22 CB -3.1946 2.2014 1.5071 C.3 1 UNL1111111111 -0.4701 23 CE1 -4.7554 -1.9739 -0.1521 C.ar 1 UNL1111111111 0.0764 24 C -2.0486 3.2438 -0.4165 C.2 1 UNL1111111111 0.6095 25 HA 3.7286 -2.3796 0.1265 H 1 UNL1111111111 0.1651 26 H 3.0184 -0.1944 1.9438 H 1 UNL1111111111 0.1621 27 H 4.3552 -1.3329 2.1237 H 1 UNL1111111111 0.1529 28 H 4.5077 1.5238 1.3425 H 1 UNL1111111111 0.1813 29 H 5.8516 0.4376 1.6909 H 1 UNL1111111111 0.1768 30 HA -0.3679 -1.1304 -1.0307 H 1 UNL1111111111 0.1988 31 H 4.3721 -0.8389 -1.8763 H 1 UNL1111111111 0.3355 32 H 1.3055 -1.7142 1.3931 H 1 UNL1111111111 0.3144 33 HB1 -0.7407 -3.3200 0.4014 H 1 UNL1111111111 0.1887 34 HB2 -1.2255 -2.2852 1.7500 H 1 UNL1111111111 0.1635 35 H -2.1019 0.5841 -0.6454 H 1 UNL1111111111 0.3394 36 HA -1.0391 2.5633 1.3704 H 1 UNL1111111111 0.2042 37 HD1 -3.7640 -2.0471 1.7615 H 1 UNL1111111111 0.3149 38 HD2 -2.3118 -2.3049 -2.2007 H 1 UNL1111111111 0.1883 39 HB1 -3.4777 3.2140 1.8299 H 1 UNL1111111111 0.1725 40 HB2 -3.0785 1.5947 2.4147 H 1 UNL1111111111 0.1645 41 HB3 -4.0304 1.7847 0.9321 H 1 UNL1111111111 0.1603 42 HE1 -5.7881 -1.8619 0.1269 H 1 UNL1111111111 0.1888 43 H -2.4036 3.2722 -2.3610 H 1 UNL1111111111 0.3644 @BOND 1 1 15 2 2 2 16 2 3 3 18 2 4 4 24 1 5 4 43 1 6 5 24 2 7 6 11 1 8 6 16 am 9 6 31 1 10 7 14 1 11 7 15 am 12 7 32 1 13 8 18 am 14 8 20 1 15 8 35 1 16 9 19 ar 17 9 23 ar 18 9 37 1 19 10 21 ar 20 10 23 ar 21 11 12 1 22 11 15 1 23 11 25 1 24 12 13 1 25 12 26 1 26 12 27 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 18 1 32 14 30 1 33 17 19 1 34 17 33 1 35 17 34 1 36 19 21 ar 37 20 22 1 38 20 24 1 39 20 36 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1