@MOLECULE 8-carboxy-1-(1-{[(2-{2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl}hexahydro-3-pyridazinyl)carbonyl]amino}-2-methylbutyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.7865 -1.0097 2.5830 O.2 1 UNL1 -0.3547 2 O 2.0973 -1.3675 -1.6729 O.2 1 UNL1 -0.3866 3 O 1.5245 -1.9027 -3.8741 O.2 1 UNL1 -0.2955 4 O -0.4123 -0.5797 -1.9286 O.2 1 UNL1 -0.3161 5 O -1.5361 3.6051 -1.8101 O.2 1 UNL1 -0.3338 6 O -3.1103 3.9237 0.7550 O.2 1 UNL1 -0.0156 7 N 0.8844 0.5062 0.4382 N.2 1 UNL1 -0.4747 8 N 4.1512 2.7206 0.3213 N.3 1 UNL1 -0.4013 9 N 0.9393 -2.1347 1.5605 N.am 1 UNL1 -0.5029 10 N -1.6927 -1.8432 -0.4952 N.am 1 UNL1 -0.1266 11 N -2.5609 -2.4452 -1.3475 N.2 1 UNL1 -0.3255 12 N -1.9737 3.9114 0.4535 N.am 1 UNL1 -0.0136 13 C 1.9619 -1.4681 1.1910 C.2 1 UNL1 0.3856 14 C 2.0275 -0.0141 0.6866 C.2 1 UNL1 0.3008 15 C 0.4181 1.7571 0.0005 C.2 1 UNL1 0.2711 16 C 3.3242 -1.9975 1.1966 C.2 1 UNL1 -0.5039 17 C 1.2922 2.8649 -0.0409 C.1 1 UNL1 -0.0869 18 C 3.6747 3.9610 -0.0003 C.3 1 UNL1 0.4708 19 C 2.2487 3.6195 -0.0637 C.2 1 UNL1 -0.2109 20 C -1.3175 -2.3722 0.7197 C.3 1 UNL1 0.0775 21 C 3.4684 0.3018 0.6213 C.2 1 UNL1 -0.2007 22 C 3.9114 1.5394 0.4688 C.3 1 UNL1 0.3092 23 C -1.9579 -3.5745 0.8969 C.2 1 UNL1 -0.1990 24 C 4.2426 -0.9205 0.8133 C.2 1 UNL1 -0.3924 25 C -0.3893 -1.7025 1.6871 C.2 1 UNL1 0.5840 26 C 3.6100 -3.2616 1.5112 C.2 1 UNL1 0.5394 27 C -2.7560 -4.1252 0.0933 C.2 1 UNL1 -0.0079 28 C 1.7877 -1.6278 -2.7725 C.1 1 UNL1 0.6810 29 C -3.1769 -3.6151 -1.1713 C.2 1 UNL1 0.1500 30 C -1.7838 0.6726 -0.3943 C.3 1 UNL1 0.1222 31 C -1.1931 -0.5482 -1.0324 C.2 1 UNL1 0.5955 32 C 5.5497 -1.0560 0.6324 C.3 1 UNL1 0.4135 33 C -3.0178 0.6680 0.0449 C.3 1 UNL1 -0.3305 34 C -0.8947 1.8260 -0.3488 C.3 1 UNL1 -0.0938 35 C -4.2205 0.5927 0.4832 C.1 1 UNL1 0.4526 36 C -5.4128 0.5250 0.9342 C.1 1 UNL1 -0.6962 37 C -1.5206 3.1283 -0.7123 C.2 1 UNL1 0.4192 38 C -6.6201 0.4375 1.3930 C.3 1 UNL1 0.4969 @BOND 1 3 28 2 2 28 2 2 3 4 31 2 4 5 37 2 5 11 29 2 6 11 10 1 7 29 27 1 8 31 10 am 9 31 30 1 10 37 34 1 11 37 12 1 12 10 20 1 13 30 34 1 14 30 33 1 15 34 15 1 16 19 17 2 17 19 18 1 18 17 15 2 19 18 8 1 20 15 7 1 21 33 35 1 22 27 23 2 23 8 22 1 24 7 14 2 25 12 6 2 26 22 21 1 27 35 36 3 28 21 14 1 29 21 24 2 30 32 24 1 31 14 13 1 32 20 23 1 33 20 25 1 34 24 16 1 35 36 38 1 36 13 16 1 37 13 9 2 38 16 26 2 39 9 25 1 40 25 1 2