@MOLECULE methyl n-(carboxymethyl)-n-(3-phenylpropyl)glycyl-l-histidinate 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0028 4.2153 0.3776 C.ar 1 UNL1111111111 0.0797 2 N -2.4881 -0.1919 -0.4577 N.am 1 UNL1111111111 -0.6176 3 C -1.2721 0.1732 0.1127 C.2 1 UNL1111111111 0.5837 4 C -0.1125 0.2105 -0.8752 C.3 1 UNL1111111111 -0.2033 5 C 2.2873 -0.1415 -1.1379 C.3 1 UNL1111111111 -0.1149 6 C 5.9471 0.5967 -0.2318 C.ar 1 UNL1111111111 0.0211 7 C 6.7763 -0.5042 -0.0060 C.ar 1 UNL1111111111 -0.1813 8 C 7.8972 -0.3776 0.8113 C.ar 1 UNL1111111111 -0.1366 9 C 7.3654 1.9457 1.1858 C.ar 1 UNL1111111111 -0.1357 10 C 0.9654 -1.6926 0.2336 C.3 1 UNL1111111111 -0.1888 11 O 0.6520 -3.9584 -0.3009 O.3 1 UNL1111111111 -0.5604 12 C 0.5925 -2.7084 -0.8199 C.2 1 UNL1111111111 0.6111 13 O 0.2722 -2.5302 -1.9658 O.2 1 UNL1111111111 -0.5304 14 N 1.1137 -0.3155 -0.2429 N.3 1 UNL1111111111 -0.3693 15 C 3.5430 -0.0044 -0.2571 C.3 1 UNL1111111111 -0.2658 16 C 4.7362 0.4588 -1.1037 C.3 1 UNL1111111111 -0.2961 17 C 6.2438 1.8220 0.3692 C.ar 1 UNL1111111111 -0.1787 18 C 8.1940 0.8468 1.4074 C.ar 1 UNL1111111111 -0.1659 19 O -1.2149 0.4767 1.2818 O.2 1 UNL1111111111 -0.4969 20 C -3.7007 -0.1642 0.3420 C.3 1 UNL1111111111 0.0306 21 C -4.2363 -1.5911 0.4650 C.2 1 UNL1111111111 0.5537 22 O -3.9647 -2.5374 -0.2203 O.2 1 UNL1111111111 -0.4774 23 O -5.1173 -1.6350 1.4936 O.3 1 UNL1111111111 -0.4137 24 C -5.7219 -2.9002 1.7473 C.3 1 UNL1111111111 -0.1658 25 C -4.7968 0.7052 -0.3222 C.3 1 UNL1111111111 -0.2933 26 C -4.3980 2.1247 -0.3517 C.ar 1 UNL1111111111 0.0054 27 N -4.4707 2.9584 0.7694 N.ar 1 UNL1111111111 -0.3603 28 N -3.6629 4.1983 -0.9204 N.ar 1 UNL1111111111 -0.3721 29 C -3.8964 2.9150 -1.3892 C.ar 1 UNL1111111111 -0.0773 30 H -3.9429 5.0615 1.0390 H 1 UNL1111111111 0.1868 31 H -2.5628 -0.5576 -1.3948 H 1 UNL1111111111 0.3288 32 H -0.3623 -0.3006 -1.8342 H 1 UNL1111111111 0.1631 33 H 0.0646 1.2908 -1.1179 H 1 UNL1111111111 0.1813 34 H 2.4020 -0.9701 -1.8681 H 1 UNL1111111111 0.1312 35 H 2.1578 0.7874 -1.7361 H 1 UNL1111111111 0.1421 36 H 6.5471 -1.4614 -0.4682 H 1 UNL1111111111 0.1519 37 H 8.5422 -1.2368 0.9844 H 1 UNL1111111111 0.1473 38 H 7.5952 2.9020 1.6517 H 1 UNL1111111111 0.1482 39 H 0.1957 -1.7053 1.0518 H 1 UNL1111111111 0.2000 40 H 1.9147 -2.0024 0.7401 H 1 UNL1111111111 0.1905 41 H 0.3749 -4.6684 -0.9335 H 1 UNL1111111111 0.3599 42 H 3.3456 0.7195 0.5612 H 1 UNL1111111111 0.1671 43 H 3.7794 -0.9597 0.2451 H 1 UNL1111111111 0.1413 44 H 4.5012 1.4204 -1.6039 H 1 UNL1111111111 0.1498 45 H 4.9249 -0.2580 -1.9279 H 1 UNL1111111111 0.1493 46 H 5.5969 2.6805 0.2024 H 1 UNL1111111111 0.1533 47 H 9.0708 0.9448 2.0433 H 1 UNL1111111111 0.1492 48 H -3.4670 0.2325 1.3740 H 1 UNL1111111111 0.2027 49 H -6.2904 -3.2299 0.8716 H 1 UNL1111111111 0.1398 50 H -4.9550 -3.6386 2.0061 H 1 UNL1111111111 0.1432 51 H -6.3809 -2.6929 2.5982 H 1 UNL1111111111 0.1476 52 H -4.9974 0.3448 -1.3564 H 1 UNL1111111111 0.1763 53 H -5.7582 0.5682 0.2227 H 1 UNL1111111111 0.1722 54 H -3.6956 2.6557 -2.4097 H 1 UNL1111111111 0.1786 55 H -4.7524 2.6739 1.6789 H 1 UNL1111111111 0.3147 @BOND 1 1 28 ar 2 1 30 1 3 2 31 1 4 3 2 am 5 3 19 2 6 4 3 1 7 4 14 1 8 4 32 1 9 4 33 1 10 5 34 1 11 5 35 1 12 6 16 1 13 6 7 ar 14 7 36 1 15 8 7 ar 16 8 37 1 17 9 17 ar 18 9 18 ar 19 9 38 1 20 10 12 1 21 10 39 1 22 10 40 1 23 11 41 1 24 12 11 1 25 12 13 2 26 14 5 1 27 14 10 1 28 15 5 1 29 15 16 1 30 15 42 1 31 15 43 1 32 16 44 1 33 16 45 1 34 17 6 ar 35 17 46 1 36 18 8 ar 37 18 47 1 38 20 2 1 39 20 21 1 40 20 48 1 41 21 22 2 42 23 21 1 43 23 24 1 44 24 49 1 45 24 50 1 46 24 51 1 47 25 20 1 48 25 26 1 49 25 52 1 50 25 53 1 51 26 29 ar 52 27 1 ar 53 27 26 ar 54 27 55 1 55 29 28 ar 56 29 54 1