@MOLECULE (4r,5s)-3-[(6r)-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-5-[(2s,3r)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1h-pyrrole-2-carboxylate 24 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.6472 1.4317 0.0471 C.ar 1 UNL1 -0.5480 2 C 1.0731 -0.8879 0.0749 C.ar 1 UNL1 0.0755 3 C 2.8093 0.6635 0.0523 C.ar 1 UNL1 0.2274 4 C 4.2393 0.3704 0.0231 C.ar 1 UNL1 -0.2065 5 C 3.8636 -1.1372 0.0554 C.ar 1 UNL1 0.6020 6 C 5.3837 0.9952 -0.0246 C.2 1 UNL1 -0.0767 7 C 0.2017 -2.9064 0.2338 C.1 1 UNL1 0.7335 8 C -2.1740 0.0886 -0.4043 C.3 1 UNL1 -0.4459 9 C -4.2488 2.5673 0.2351 C.1 2 UNL2 0.3920 10 C -6.5002 1.3785 -0.1897 C.3 2 UNL2 0.6012 11 C -6.8561 -1.0025 0.7211 C.1 2 UNL2 0.4472 12 C 6.7600 1.5371 -0.0879 C.3 1 UNL1 0.5288 13 O 4.3784 -2.1898 0.0673 O.2 1 UNL1 -0.2399 14 O 5.7105 2.3636 -0.0660 O.2 1 UNL1 -0.3122 15 C 1.2152 2.7011 0.0504 C.3 1 UNL1 0.6831 16 N 2.4565 -0.7000 0.0796 N.ar 1 UNL1 -0.3502 17 O -0.7839 -2.5701 0.7773 O.2 1 UNL1 -0.4036 18 O 1.0776 -3.5069 -0.2688 O.2 1 UNL1 -0.4035 19 C 0.5434 0.3942 0.0491 C.ar 1 UNL1 -0.4419 20 S -1.0813 0.9107 0.0450 S.3 1 UNL1 0.6704 21 C -3.1607 -0.7409 -0.8380 C.1 1 UNL1 0.2186 22 N -4.0286 -1.4216 -1.2091 N.1 1 UNL1 -0.3100 23 N -5.2828 1.9804 0.0898 N.1 2 UNL2 -0.7127 24 N -6.6429 0.1240 0.3563 N.1 2 UNL2 -0.7284 @BOND 1 22 21 3 2 21 8 1 3 8 20 1 4 18 7 2 5 10 23 1 6 10 24 1 7 12 14 1 8 12 6 1 9 14 6 1 10 6 4 2 11 4 3 ar 12 4 5 ar 13 20 19 1 14 1 19 ar 15 1 15 1 16 1 3 ar 17 19 2 ar 18 3 16 ar 19 5 13 2 20 5 16 ar 21 2 16 ar 22 23 9 3 23 7 17 2 24 24 11 3