@MOLECULE 7-{[(2-amino-1,3-thiazol-4-yl){[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acetyl]amino}-3-({[1-(2-hydroxyethyl)-4-pyridiniumyl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 45 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.2360 -2.7528 -0.2399 S.3 1 UNL1 0.3652 2 S -4.9472 -1.0723 1.2134 S.3 1 UNL1 0.1305 3 S 4.0995 -4.7519 0.3129 S.3 1 UNL1 0.4550 4 O 0.0048 1.3172 -2.9961 O.2 1 UNL1 -0.2348 5 O -2.8614 1.4383 -2.8368 O.2 1 UNL1 -0.3628 6 O 3.8498 -2.5093 -2.1029 O.2 1 UNL1 -0.3883 7 O -4.3318 0.8909 -1.1095 O.2 1 UNL1 -0.4783 8 O 4.0309 0.5717 2.4046 O.2 1 UNL1 -0.3349 9 O 3.0802 3.1558 1.8889 O.3 1 UNL1 -0.3443 10 O -12.8069 1.7864 0.3190 O.3 1 UNL1 -0.1770 11 O 5.0759 6.8234 0.2200 O.3 1 UNL1 -0.2853 12 O 7.8025 2.4538 -1.4715 O.3 1 UNL1 -0.2001 13 N -0.7939 -0.4288 -1.5136 N.am 1 UNL1 -0.3885 14 N 2.4943 -0.6592 -2.1110 N.am 1 UNL1 -0.3705 15 N 3.7717 0.1443 0.1483 N.am 1 UNL1 -0.3980 16 N 5.9125 -1.5468 1.1640 N.2 1 UNL1 -0.3422 17 N -9.3260 0.4675 0.7499 N.pl3 1 UNL1 0.0176 18 N 4.0756 3.3847 1.2126 N.4 1 UNL1 0.5458 19 N 7.3879 -2.8498 2.7232 N.1 1 UNL1 -0.2392 20 C 0.2194 -1.3929 -1.1713 C.3 1 UNL1 -0.2348 21 C 1.2498 -0.6756 -1.8852 C.2 1 UNL1 0.1845 22 C 0.1585 0.3643 -2.3371 C.2 1 UNL1 0.5623 23 C -2.0547 -0.3505 -1.1164 C.2 1 UNL1 0.1186 24 C -2.5400 -1.3766 -0.2054 C.2 1 UNL1 -0.3585 25 C -1.7113 -2.4465 0.0976 C.3 1 UNL1 -0.1997 26 C -3.7659 -1.2198 0.3555 C.3 1 UNL1 0.3977 27 C 3.4548 -1.5150 -1.5580 C.2 1 UNL1 0.5493 28 C -3.4868 1.0769 -1.9142 C.1 1 UNL1 0.7493 29 C 4.0658 -1.0265 -0.2394 C.2 1 UNL1 0.1808 30 C 4.9111 -2.0433 0.4801 C.2 1 UNL1 0.2297 31 C -6.5678 -0.5311 1.0482 C.2 1 UNL1 0.0729 32 C 4.5029 -3.3702 0.4001 C.1 1 UNL1 -0.3637 33 C 4.2211 0.8866 1.2677 C.2 1 UNL1 0.5568 34 C -7.2555 0.2986 1.9467 C.2 1 UNL1 -0.1052 35 C -7.4733 -0.7599 0.0662 C.2 1 UNL1 -0.1473 36 C 6.6896 -2.3042 1.9707 C.1 1 UNL1 0.2246 37 C 4.8305 2.1878 0.7915 C.3 1 UNL1 0.2007 38 C -8.4631 0.7258 1.7965 C.2 1 UNL1 0.0626 39 C -8.7791 -0.3839 -0.2308 C.3 1 UNL1 0.1144 40 C -10.5279 0.9857 0.6731 C.1 1 UNL1 -0.2850 41 C 5.8930 2.2502 0.0486 C.1 1 UNL1 -0.4502 42 C -11.7241 1.3755 0.4494 C.1 1 UNL1 0.4655 43 C 4.4786 4.5451 0.8422 C.1 1 UNL1 -0.6615 44 C 6.9106 2.3639 -0.7393 C.1 1 UNL1 0.5614 45 C 4.7673 5.7475 0.5332 C.1 1 UNL1 0.6051 @BOND 1 4 22 2 2 5 28 2 3 22 21 1 4 22 13 am 5 14 21 2 6 14 27 1 7 6 27 2 8 28 7 2 9 21 20 1 10 27 29 1 11 13 20 1 12 13 23 1 13 12 44 1 14 20 1 1 15 23 24 2 16 44 41 3 17 1 25 1 18 29 15 2 19 29 30 1 20 39 35 1 21 39 17 1 22 24 25 1 23 24 26 1 24 41 37 1 25 35 31 2 26 15 33 1 27 11 45 1 28 3 32 3 29 10 42 1 30 26 2 1 31 32 30 1 32 42 40 3 33 30 16 2 34 45 43 3 35 40 17 1 36 17 38 1 37 37 18 1 38 37 33 1 39 43 18 1 40 31 2 1 41 31 34 1 42 16 36 1 43 18 9 1 44 33 8 2 45 38 34 2 46 36 19 3