@MOLECULE 5-oxo-l-prolyl-3-(4h-imidazol-4-yl)-l-alanyl-l-proline 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1655 -1.2346 1.3284 O.2 1 UNL11111111111111 -0.5549 2 O 2.6033 -4.1675 1.3802 O.3 1 UNL11111111111111 -0.5641 3 OXT 3.6333 -2.1943 1.2363 O.2 1 UNL11111111111111 -0.4884 4 O -1.9053 0.6258 -1.4411 O.2 1 UNL11111111111111 -0.4981 5 O -5.7743 -1.3980 -1.0704 O.2 1 UNL11111111111111 -0.4983 6 N 1.4849 -1.3218 -0.4824 N.am 1 UNL11111111111111 -0.4901 7 N -1.0318 1.0789 0.6002 N.am 1 UNL11111111111111 -0.5916 8 N -4.4854 0.4409 -0.6305 N.am 1 UNL11111111111111 -0.5921 9 ND1 1.5383 3.4130 -0.9627 N.2 1 UNL11111111111111 -0.4034 10 NE2 2.7434 4.8648 0.3645 N.2 1 UNL11111111111111 -0.3957 11 CA 1.7694 -2.7451 -0.2841 C.3 1 UNL11111111111111 0.0407 12 CB 2.4205 -3.2291 -1.5975 C.3 1 UNL11111111111111 -0.2787 13 CD 2.1670 -0.7819 -1.6721 C.3 1 UNL11111111111111 -0.0496 14 CG 2.9660 -1.9600 -2.2730 C.3 1 UNL11111111111111 -0.2753 15 CA 0.3268 0.8273 0.1087 C.3 1 UNL11111111111111 0.0151 16 C 0.6573 -0.6520 0.3778 C.2 1 UNL11111111111111 0.5398 17 CB 1.3389 1.7128 0.8569 C.3 1 UNL11111111111111 -0.2863 18 CA -3.4960 0.8719 0.3581 C.3 1 UNL11111111111111 0.0004 19 C -3.6820 -0.0948 1.5638 C.3 1 UNL11111111111111 -0.2831 20 C 2.7711 -2.9307 0.8467 C.2 1 UNL11111111111111 0.6096 21 CG 1.1385 3.1679 0.4422 C.3 1 UNL11111111111111 -0.0438 22 C -2.0902 0.8136 -0.2611 C.2 1 UNL11111111111111 0.5369 23 C -4.5744 -1.2351 1.0509 C.3 1 UNL11111111111111 -0.3574 24 C -5.0317 -0.8066 -0.3284 C.2 1 UNL11111111111111 0.5961 25 CD2 2.0341 4.1704 1.2034 C.2 1 UNL11111111111111 0.0430 26 CE1 2.4136 4.3767 -0.9645 C.2 1 UNL11111111111111 0.1796 27 HA 0.8221 -3.2997 -0.0409 H 1 UNL11111111111111 0.1930 28 HB1 3.2103 -3.9775 -1.4220 H 1 UNL11111111111111 0.1577 29 HB2 1.6661 -3.7253 -2.2333 H 1 UNL11111111111111 0.1603 30 HD1 2.8329 0.0595 -1.3898 H 1 UNL11111111111111 0.1436 31 HD2 1.4151 -0.3928 -2.3952 H 1 UNL11111111111111 0.1527 32 HG1 2.8561 -2.0009 -3.3677 H 1 UNL11111111111111 0.1510 33 HG2 4.0460 -1.8473 -2.0736 H 1 UNL11111111111111 0.1531 34 HA 0.3612 1.0645 -0.9981 H 1 UNL11111111111111 0.2120 35 HB1 2.3730 1.3751 0.6323 H 1 UNL11111111111111 0.1744 36 HB2 1.2256 1.5998 1.9542 H 1 UNL11111111111111 0.1669 37 HA -3.7054 1.9315 0.6580 H 1 UNL11111111111111 0.1656 38 H -1.1539 1.0309 1.6032 H 1 UNL11111111111111 0.3166 39 H -4.1750 0.4288 2.4014 H 1 UNL11111111111111 0.1535 40 H -2.7281 -0.4878 1.9536 H 1 UNL11111111111111 0.1643 41 HG 0.0557 3.4560 0.5436 H 1 UNL11111111111111 0.1979 42 H -5.4409 -1.4258 1.7067 H 1 UNL11111111111111 0.1771 43 H -4.0270 -2.1939 0.9800 H 1 UNL11111111111111 0.1817 44 H -4.4428 0.8046 -1.5684 H 1 UNL11111111111111 0.3342 45 HD2 2.0377 4.2725 2.2754 H 1 UNL11111111111111 0.1825 46 H 3.2388 -4.3795 2.1065 H 1 UNL11111111111111 0.3572 47 HE1 2.8920 4.8252 -1.8265 H 1 UNL11111111111111 0.1940 @BOND 1 1 16 2 2 2 20 1 3 2 46 1 4 3 20 2 5 4 22 2 6 5 24 2 7 6 11 1 8 6 13 1 9 6 16 am 10 7 15 1 11 7 22 am 12 7 38 1 13 8 18 1 14 8 24 am 15 8 44 1 16 9 21 1 17 9 26 2 18 10 25 2 19 10 26 1 20 11 12 1 21 11 20 1 22 11 27 1 23 12 14 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 32 1 30 14 33 1 31 15 16 1 32 15 17 1 33 15 34 1 34 17 21 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 22 1 39 18 37 1 40 19 23 1 41 19 39 1 42 19 40 1 43 21 25 1 44 21 41 1 45 23 24 1 46 23 42 1 47 23 43 1 48 25 45 1 49 26 47 1