@MOLECULE (6r,7r)-3-{[5-amino-1-(2-hydroxyethyl)-1h-pyrazol-2-ium-2-yl]methyl}-7-{[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 57 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.3690 -0.4476 1.3296 S.3 1 UNL1 -0.0246 2 S -2.9741 -3.1940 -1.2992 S.2 1 UNL1 0.1166 3 O -0.9398 3.8358 -0.6421 O.2 1 UNL1 -0.3205 4 O 0.7569 1.5371 -2.8258 O.co2 1 UNL1 -0.6696 5 OXT 2.3453 2.8922 -1.9557 O.co2 1 UNL1 -0.6880 6 O -3.6006 0.9124 2.6657 O.2 1 UNL1 -0.4724 7 O 6.1594 -3.1506 1.4097 O.3 1 UNL1 -0.5979 8 O -6.6404 -0.7465 0.2398 O.2 1 UNL1 -0.1425 9 N 0.3099 2.0389 0.3347 N.am 1 UNL1 -0.4667 10 N -2.7753 1.5794 0.6494 N.am 1 UNL1 -0.5604 11 N 4.1697 0.1839 -0.7488 N.3 1 UNL1 -0.1855 12 N 4.8963 -0.6742 0.1273 N.pl3 1 UNL1 -0.2582 13 N 6.7334 -0.3622 1.6568 N.pl3 1 UNL1 -0.5669 14 N -5.8096 0.1122 0.9081 N.2 1 UNL1 -0.1324 15 N -2.8619 -0.6071 -0.9664 N.ar 1 UNL1 -0.5399 16 N -1.1660 -1.3339 -2.4367 N.pl3 1 UNL1 -0.5494 17 C -0.3348 1.3692 1.5060 C.3 1 UNL1 -0.0622 18 CA -1.6377 2.2295 1.2355 C.3 1 UNL1 0.0140 19 C -0.8007 2.9280 0.0950 C.2 1 UNL1 0.5533 20 CA 1.1606 1.4192 -0.5293 C.2 1 UNL1 0.1607 21 C 1.7620 0.2212 -0.2702 C.2 1 UNL1 -0.3620 22 C 1.4203 -0.6271 0.8970 C.3 1 UNL1 -0.2695 23 C 2.8122 -0.2798 -1.1881 C.3 1 UNL1 -0.0272 24 C 1.4267 2.0826 -1.9562 C.2 1 UNL1 0.7227 25 C -3.6139 0.8287 1.4620 C.2 1 UNL1 0.6063 26 C 4.4189 1.4837 -0.3696 C.3 1 UNL1 0.1769 27 C 5.7812 0.1634 0.8558 C.2 1 UNL1 0.3958 28 C 5.3486 -1.9600 -0.4366 C.3 1 UNL1 -0.1162 29 C 5.4397 1.5125 0.5876 C.2 1 UNL1 -0.4174 30 C -4.5534 -0.0889 0.6958 C.2 1 UNL1 -0.0116 31 C 5.0230 -3.0838 0.5618 C.3 1 UNL1 -0.0007 32 C -3.9047 -1.0863 -0.1675 C.ar 1 UNL1 0.1692 33 C -4.1330 -2.4311 -0.2313 C.ar 1 UNL1 -0.3717 34 C -2.2150 -1.5744 -1.6053 C.ar 1 UNL1 0.3276 35 C -7.9879 -0.2684 0.3832 C.3 1 UNL1 -0.2244 36 H 0.1663 1.6479 2.4556 H 1 UNL1 0.1662 37 HA -1.9256 2.8677 2.0962 H 1 UNL1 0.1893 38 H 1.5840 -1.7007 0.6961 H 1 UNL1 0.1452 39 H 2.0337 -0.3708 1.7815 H 1 UNL1 0.1482 40 H -2.6856 1.3049 -0.3416 H 1 UNL1 0.3601 41 H 2.7038 0.1218 -2.2382 H 1 UNL1 0.2080 42 H 2.8113 -1.3862 -1.2688 H 1 UNL1 0.1388 43 H 3.8585 2.3272 -0.8401 H 1 UNL1 0.2833 44 H 6.4463 -1.9488 -0.6515 H 1 UNL1 0.1745 45 H 4.8467 -2.1524 -1.4153 H 1 UNL1 0.1823 46 H 5.8683 2.3869 1.0344 H 1 UNL1 0.2077 47 H 4.1240 -2.8655 1.1701 H 1 UNL1 0.1483 48 H 4.9068 -4.0560 0.0451 H 1 UNL1 0.1391 49 H 7.2400 0.2212 2.2962 H 1 UNL1 0.3284 50 H 6.8091 -1.3656 1.7719 H 1 UNL1 0.3456 51 H 6.0453 -3.8503 2.0944 H 1 UNL1 0.3455 52 H -4.8836 -2.9923 0.2925 H 1 UNL1 0.1941 53 H -8.2717 -0.1814 1.4365 H 1 UNL1 0.1485 54 H -8.1091 0.6934 -0.1254 H 1 UNL1 0.1458 55 H -8.5569 -1.0590 -0.1175 H 1 UNL1 0.1438 56 H -0.5355 -2.0712 -2.6739 H 1 UNL1 0.2994 57 H -0.7581 -0.3974 -2.4402 H 1 UNL1 0.3524 @BOND 1 4 24 ar 2 56 16 1 3 57 16 1 4 16 34 1 5 41 23 1 6 24 5 ar 7 24 20 1 8 34 2 ar 9 34 15 ar 10 45 28 1 11 2 33 ar 12 42 23 1 13 23 11 1 14 23 21 1 15 15 32 ar 16 43 26 1 17 11 26 1 18 11 12 1 19 44 28 1 20 3 19 2 21 20 21 2 22 20 9 1 23 28 12 1 24 28 31 1 25 26 29 1 26 40 10 1 27 21 22 1 28 33 32 ar 29 33 52 1 30 32 30 1 31 54 35 1 32 55 35 1 33 48 31 1 34 19 9 am 35 19 18 1 36 12 27 1 37 8 35 1 38 8 14 1 39 9 17 1 40 35 53 1 41 31 47 1 42 31 7 1 43 29 27 2 44 29 46 1 45 10 18 1 46 10 25 am 47 30 14 2 48 30 25 1 49 38 22 1 50 27 13 1 51 22 1 1 52 22 39 1 53 18 17 1 54 18 37 1 55 1 17 1 56 7 51 1 57 25 6 2 58 17 36 1 59 13 50 1 60 13 49 1