@MOLECULE 2-[n-(1-carboxylato-3-phenylpropyl)alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.7490 1.1086 -2.9141 O.2 1 UNL11111111 -0.5054 2 O 1.5812 -3.2353 -1.6858 O.3 1 UNL11111111 -0.5671 3 OXT 1.0936 -2.5165 0.3623 O.2 1 UNL11111111 -0.4953 4 OXT -1.5758 1.8801 2.0315 O.3 1 UNL11111111 -0.5822 5 O -3.0720 3.2853 1.1648 O.2 1 UNL11111111 -0.5045 6 N 0.7745 0.1356 -0.8739 N.am 1 UNL11111111 -0.4901 7 N -1.7452 2.0575 -1.3246 N.3 1 UNL11111111 -0.5455 8 CA 1.6184 -0.9127 -1.4614 C.3 1 UNL11111111 0.0200 9 C 3.1172 -0.5679 -1.3393 C.3 1 UNL11111111 -0.3194 10 C 1.0323 0.3569 0.5555 C.3 1 UNL11111111 -0.1033 11 C 3.4748 -0.0096 0.0014 C.ar 1 UNL11111111 -0.0002 12 C 2.4969 0.4565 0.8843 C.ar 1 UNL11111111 -0.0400 13 CA -0.3183 2.4089 -1.1895 C.3 1 UNL11111111 0.0080 14 C 0.4639 1.1992 -1.7421 C.2 1 UNL11111111 0.5742 15 CA -2.2931 1.3587 -0.1635 C.3 1 UNL11111111 -0.0055 16 C 1.3745 -2.2467 -0.7724 C.2 1 UNL11111111 0.6269 17 C -3.6967 0.8230 -0.4979 C.3 1 UNL11111111 -0.2747 18 C 4.8226 0.0674 0.3616 C.ar 1 UNL11111111 -0.1711 19 C 2.8684 0.9891 2.1203 C.ar 1 UNL11111111 -0.1600 20 CB 0.0236 3.6264 -2.0491 C.3 1 UNL11111111 -0.4633 21 C -4.1748 -0.1749 0.5662 C.3 1 UNL11111111 -0.2903 22 C 5.1900 0.6000 1.5933 C.ar 1 UNL11111111 -0.1441 23 C 4.2120 1.0615 2.4741 C.ar 1 UNL11111111 -0.1524 24 C -2.4078 2.2932 1.0390 C.2 1 UNL11111111 0.5844 25 C -3.2908 -1.3862 0.5940 C.ar 1 UNL11111111 0.0175 26 C -3.4643 -2.4010 -0.3492 C.ar 1 UNL11111111 -0.1778 27 C -2.2746 -1.4885 1.5464 C.ar 1 UNL11111111 -0.1921 28 C -2.6263 -3.5138 -0.3369 C.ar 1 UNL11111111 -0.1413 29 C -1.4345 -2.5987 1.5514 C.ar 1 UNL11111111 -0.1067 30 C -1.6123 -3.6148 0.6133 C.ar 1 UNL11111111 -0.1607 31 HA 1.3436 -1.0245 -2.5582 H 1 UNL11111111 0.2134 32 H 3.7325 -1.4602 -1.5799 H 1 UNL11111111 0.1703 33 H 3.3706 0.1821 -2.1257 H 1 UNL11111111 0.1814 34 H 0.5860 -0.5102 1.1230 H 1 UNL11111111 0.1974 35 H 0.4780 1.2524 0.9221 H 1 UNL11111111 0.1633 36 HA -0.0260 2.6176 -0.1260 H 1 UNL11111111 0.1408 37 HA -1.6162 0.4848 0.0822 H 1 UNL11111111 0.2067 38 H -2.3181 2.8395 -1.6313 H 1 UNL11111111 0.2866 39 H -3.6575 0.3269 -1.4929 H 1 UNL11111111 0.1759 40 H -4.4211 1.6535 -0.5997 H 1 UNL11111111 0.1535 41 H 5.5891 -0.2930 -0.3223 H 1 UNL11111111 0.1536 42 H 2.1064 1.3424 2.8128 H 1 UNL11111111 0.1540 43 HB1 -0.2353 3.4494 -3.1063 H 1 UNL11111111 0.1819 44 HB2 -0.5024 4.5265 -1.7148 H 1 UNL11111111 0.1520 45 HB3 1.1003 3.8389 -2.0269 H 1 UNL11111111 0.1633 46 H -4.2126 0.3130 1.5618 H 1 UNL11111111 0.1504 47 H -5.2243 -0.4662 0.3543 H 1 UNL11111111 0.1538 48 H 6.2406 0.6552 1.8705 H 1 UNL11111111 0.1506 49 H 4.5006 1.4759 3.4378 H 1 UNL11111111 0.1498 50 H 1.4586 -4.1444 -1.3199 H 1 UNL11111111 0.3552 51 H -4.2485 -2.3214 -1.0970 H 1 UNL11111111 0.1481 52 H -2.1316 -0.6971 2.2810 H 1 UNL11111111 0.1574 53 HXT -1.6122 2.4292 2.8505 H 1 UNL11111111 0.3555 54 H -2.7620 -4.3023 -1.0739 H 1 UNL11111111 0.1432 55 H -0.6253 -2.6701 2.2781 H 1 UNL11111111 0.1567 56 H -0.9518 -4.4781 0.6221 H 1 UNL11111111 0.1469 @BOND 1 43 20 1 2 1 14 2 3 31 8 1 4 33 9 1 5 20 45 1 6 20 44 1 7 20 13 1 8 14 13 1 9 14 6 am 10 2 50 1 11 2 16 1 12 38 7 1 13 32 9 1 14 39 17 1 15 8 9 1 16 8 6 1 17 8 16 1 18 9 11 1 19 7 13 1 20 7 15 1 21 13 36 1 22 51 26 1 23 54 28 1 24 6 10 1 25 16 3 2 26 40 17 1 27 17 15 1 28 17 21 1 29 26 28 ar 30 26 25 ar 31 28 30 ar 32 41 18 1 33 15 37 1 34 15 24 1 35 11 18 ar 36 11 12 ar 37 47 21 1 38 18 22 ar 39 10 12 1 40 10 35 1 41 10 34 1 42 21 25 1 43 21 46 1 44 25 27 ar 45 30 56 1 46 30 29 ar 47 12 19 ar 48 24 5 2 49 24 4 1 50 27 29 ar 51 27 52 1 52 29 55 1 53 22 48 1 54 22 23 ar 55 4 53 1 56 19 23 ar 57 19 42 1 58 23 49 1