@MOLECULE 1-[(2s)-2-amino-3-{(4s)-1-methyl-2-oxo-4-[(6-oxo-1,6-dihydro-2-pyrimidinyl)carbonyl]-4-imidazolidinyl}propanoyl]-l-proline 51 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6218 -0.8664 1.8491 O.2 1 UNL1 -0.5322 2 O 1.5093 -0.4167 -2.5486 O.2 1 UNL1 -0.3574 3 O 2.7475 2.6623 1.9386 O.2 1 UNL1 -0.4898 4 OXT -5.7946 -2.3446 0.5204 O.3 1 UNL1 -0.5551 5 O -4.1654 -2.1466 -0.9938 O.2 1 UNL1 -0.4874 6 O 4.1007 -3.7367 0.8798 O.2 1 UNL1 -0.4810 7 N -3.5024 0.3930 0.2276 N.am 1 UNL1 -0.5008 8 N 1.9513 0.8063 0.7836 N.am 1 UNL1 -0.5869 9 N 1.5207 2.9443 -0.0205 N.am 1 UNL1 -0.4823 10 N -0.4444 0.6879 2.2199 N.3 1 UNL1 -0.6471 11 N 3.0876 -2.0983 -0.2777 N.ar 1 UNL1 -0.5346 12 N 4.2894 -0.1977 -1.0544 N.ar 1 UNL1 -0.4622 13 C 1.1173 0.6089 -0.4118 C.3 1 UNL1 0.1217 14 C -0.2143 -0.0971 -0.1075 C.3 1 UNL1 -0.3187 15 C 0.9604 2.0374 -1.0402 C.3 1 UNL1 -0.1117 16 CA -1.0827 0.6993 0.8924 C.3 1 UNL1 0.0024 17 CA -4.8243 -0.2179 0.3972 C.3 1 UNL1 0.0365 18 CB -5.7703 0.6447 -0.4620 C.3 1 UNL1 -0.2773 19 CD -3.4327 1.2327 -0.9771 C.3 1 UNL1 -0.0544 20 CG -4.8683 1.2612 -1.5469 C.3 1 UNL1 -0.2801 21 C -2.4451 -0.0105 1.0007 C.2 1 ACE1 0.5135 22 C 1.8915 -0.2534 -1.4264 C.2 1 UNL1 0.4035 23 C 2.1718 2.1961 0.9897 C.2 1 UNL1 0.6893 24 C -4.8325 -1.6472 -0.1312 C.2 1 UNL1 0.6083 25 C 2.1336 4.1920 -0.4721 C.3 1 UNL1 -0.2341 26 C 3.1713 -0.8782 -0.9125 C.ar 1 UNL1 0.3155 27 C 4.2530 -2.6634 0.3479 C.ar 1 UNL1 0.5966 28 C 5.4336 -0.6856 -0.4500 C.ar 1 UNL1 0.1615 29 C 5.4498 -1.8595 0.2434 C.ar 1 UNL1 -0.3987 30 H -0.0102 -1.1084 0.3121 H 1 UNL1 0.1788 31 H -0.7768 -0.2686 -1.0484 H 1 UNL1 0.1712 32 H -0.1047 2.2886 -1.2137 H 1 UNL1 0.1514 33 H 1.4796 2.1188 -2.0167 H 1 UNL1 0.1546 34 HA -1.1999 1.7562 0.5433 H 1 UNL1 0.1592 35 HA -5.1036 -0.2226 1.4870 H 1 UNL1 0.1947 36 HB1 -6.5982 0.0560 -0.8935 H 1 UNL1 0.1618 37 HB2 -6.2435 1.4302 0.1553 H 1 UNL1 0.1591 38 HD1 -3.0873 2.2508 -0.6973 H 1 UNL1 0.1376 39 HD2 -2.7158 0.8070 -1.7111 H 1 UNL1 0.1430 40 HG1 -5.1837 2.2847 -1.8022 H 1 UNL1 0.1491 41 HG2 -4.9253 0.6737 -2.4817 H 1 UNL1 0.1564 42 H 1.6820 0.2825 1.6228 H 1 UNL1 0.3462 43 H1 -0.6962 -0.1454 2.7498 H 1 UNL1 0.2883 44 H2 -0.6595 1.5114 2.7636 H 1 UNL1 0.2680 45 H 2.6438 4.1053 -1.4458 H 1 UNL1 0.1366 46 H 2.8727 4.5475 0.2748 H 1 UNL1 0.1731 47 H 1.3430 4.9607 -0.5470 H 1 UNL1 0.1476 48 H 2.2128 -2.6124 -0.2259 H 1 UNL1 0.3312 49 HXT -5.8570 -3.2920 0.2411 H 1 UNL1 0.3595 50 H 6.3093 -0.0352 -0.5717 H 1 UNL1 0.1789 51 H 6.3366 -2.2439 0.7403 H 1 UNL1 0.1968 @BOND 1 2 22 2 2 41 20 1 3 33 15 1 4 40 20 1 5 39 19 1 6 20 19 1 7 20 18 1 8 45 25 1 9 22 26 1 10 22 13 1 11 32 15 1 12 12 26 ar 13 12 28 ar 14 31 14 1 15 15 13 1 16 15 9 1 17 5 24 2 18 19 38 1 19 19 7 1 20 26 11 ar 21 36 18 1 22 50 28 1 23 47 25 1 24 25 9 1 25 25 46 1 26 18 37 1 27 18 17 1 28 28 29 ar 29 13 14 1 30 13 8 1 31 11 48 1 32 11 27 ar 33 24 17 1 34 24 4 1 35 14 30 1 36 14 16 1 37 9 23 am 38 7 17 1 39 7 21 am 40 49 4 1 41 29 27 ar 42 29 51 1 43 27 6 2 44 17 35 1 45 34 16 1 46 8 23 am 47 8 42 1 48 16 21 1 49 16 10 1 50 23 3 2 51 21 1 2 52 10 43 1 53 10 44 1