@MOLECULE (1s,9s)-9-{[(1s)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino}-10-oxooctahydro-6h-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1187 0.9502 -1.1515 O.2 1 UNL1111111111 -0.5595 2 O 3.4807 3.8012 0.4396 O.3 1 UNL1111111111 -0.5676 3 O 2.8152 2.1127 1.7326 O.2 1 UNL1111111111 -0.4844 4 O -0.0787 -2.4859 1.9148 O.3 1 UNL1111111111 -0.5771 5 OXT -2.0433 -3.1117 1.0759 O.2 1 UNL1111111111 -0.5075 6 O -8.2103 1.5049 -0.9171 O.3 1 UNL1111111111 -0.4781 7 N 3.9016 -0.7050 0.1411 N.3 1 UNL1111111111 -0.2115 8 N 3.1690 0.3145 -0.5099 N.am 1 UNL1111111111 -0.3968 9 N -0.0989 -1.4950 -0.9030 N.3 1 UNL1111111111 -0.5412 10 C 3.6698 1.6872 -0.5541 C.3 1 UNL1111111111 0.0143 11 C 1.3431 -1.4016 -0.6281 C.3 1 UNL1111111111 -0.0048 12 C 4.9352 -0.1383 1.0356 C.3 1 UNL1111111111 -0.1437 13 C 4.4586 -1.6248 -0.9011 C.3 1 UNL1111111111 -0.1422 14 C 5.2005 1.7052 -0.6977 C.3 1 UNL1111111111 -0.2805 15 C 2.0933 -2.2859 -1.6483 C.3 1 UNL1111111111 -0.2724 16 C 5.9007 0.8604 0.3746 C.3 1 UNL1111111111 -0.3061 17 C 3.4395 -2.7651 -1.0960 C.3 1 UNL1111111111 -0.2724 18 C 1.8276 0.0461 -0.7533 C.2 1 UNL1111111111 0.5492 19 CA -0.9324 -1.0630 0.2405 C.3 1 UNL1111111111 -0.0048 20 C 3.2580 2.4820 0.6820 C.2 1 UNL1111111111 0.6099 21 C -2.3000 -0.5524 -0.2410 C.3 1 UNL1111111111 -0.2839 22 C -3.1206 0.0047 0.9313 C.3 1 UNL1111111111 -0.2734 23 C -1.1345 -2.3289 1.0704 C.2 1 UNL1111111111 0.6400 24 C -4.4852 0.3911 0.4488 C.ar 1 UNL1111111111 -0.0589 25 C -4.7485 1.7072 0.0545 C.ar 1 UNL1111111111 -0.1018 26 C -5.4924 -0.5740 0.3784 C.ar 1 UNL1111111111 -0.0912 27 C -6.0085 2.0684 -0.4053 C.ar 1 UNL1111111111 -0.2446 28 C -6.7639 -0.2373 -0.0782 C.ar 1 UNL1111111111 -0.3049 29 C -6.9996 1.0834 -0.4619 C.ar 1 UNL1111111111 0.2796 30 H 3.1902 2.1894 -1.4527 H 1 UNL1111111111 0.2033 31 H 1.5530 -1.7703 0.4186 H 1 UNL1111111111 0.2031 32 H 4.3895 0.3510 1.8827 H 1 UNL1111111111 0.1793 33 H 5.4880 -0.9888 1.4889 H 1 UNL1111111111 0.1508 34 H 4.6583 -1.1122 -1.8640 H 1 UNL1111111111 0.1408 35 H 5.4252 -2.0426 -0.5557 H 1 UNL1111111111 0.1346 36 H 5.4665 1.3297 -1.7068 H 1 UNL1111111111 0.1550 37 H 5.5612 2.7537 -0.6665 H 1 UNL1111111111 0.1685 38 H 2.2297 -1.7498 -2.6045 H 1 UNL1111111111 0.1440 39 H 1.4576 -3.1675 -1.8853 H 1 UNL1111111111 0.1692 40 H 6.3378 1.5136 1.1546 H 1 UNL1111111111 0.1527 41 H 6.7578 0.3246 -0.0734 H 1 UNL1111111111 0.1434 42 H 3.8732 -3.5200 -1.7792 H 1 UNL1111111111 0.1380 43 H 3.2809 -3.2841 -0.1281 H 1 UNL1111111111 0.1565 44 H -0.3506 -0.9951 -1.7590 H 1 UNL1111111111 0.2871 45 HA -0.4298 -0.2770 0.8693 H 1 UNL1111111111 0.1709 46 H -2.1615 0.2372 -1.0071 H 1 UNL1111111111 0.1604 47 H -2.8583 -1.3714 -0.7418 H 1 UNL1111111111 0.1697 48 H -2.5991 0.8702 1.3884 H 1 UNL1111111111 0.1521 49 H -3.1990 -0.7538 1.7390 H 1 UNL1111111111 0.1551 50 H 3.2003 4.3936 1.1796 H 1 UNL1111111111 0.3581 51 H -0.1186 -3.3035 2.4622 H 1 UNL1111111111 0.3503 52 H -3.9587 2.4568 0.1062 H 1 UNL1111111111 0.1560 53 H -5.2815 -1.6009 0.6808 H 1 UNL1111111111 0.1602 54 H -6.2359 3.0843 -0.7162 H 1 UNL1111111111 0.1730 55 H -7.5474 -0.9840 -0.1323 H 1 UNL1111111111 0.1587 56 H -8.8734 0.7751 -0.9413 H 1 UNL1111111111 0.3255 @BOND 1 1 18 2 2 2 20 1 3 2 50 1 4 3 20 2 5 4 23 1 6 4 51 1 7 5 23 2 8 6 29 1 9 6 56 1 10 7 8 1 11 7 12 1 12 7 13 1 13 8 10 1 14 8 18 am 15 9 11 1 16 9 19 1 17 9 44 1 18 10 14 1 19 10 20 1 20 10 30 1 21 11 15 1 22 11 18 1 23 11 31 1 24 12 16 1 25 12 32 1 26 12 33 1 27 13 17 1 28 13 34 1 29 13 35 1 30 14 16 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 40 1 37 16 41 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 23 1 42 19 45 1 43 21 22 1 44 21 46 1 45 21 47 1 46 22 24 1 47 22 48 1 48 22 49 1 49 24 25 ar 50 24 26 ar 51 25 27 ar 52 25 52 1 53 26 28 ar 54 26 53 1 55 27 29 ar 56 27 54 1 57 28 29 ar 58 28 55 1