@MOLECULE 2-{[(1e)-3-{[(3z)-3-imino-3-(2-sulfoethoxy)propyl]disulfanyl}propanimidoyl]oxy}ethanesulfonic acid 26 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 7.1608 0.2046 0.5328 S.3 1 UNL1 2.3926 2 S -4.7441 -1.3824 1.0322 S.3 2 UNL2 2.4974 3 S 0.2499 2.6227 0.2033 S.3 3 UNL3 -0.1801 4 S -3.1523 -1.3543 -1.5953 S.3 2 UNL2 0.6234 5 O 4.1500 -2.2673 -0.7047 O.2 1 UNL1 -0.2370 6 O -4.0222 2.6623 0.6075 O.2 2 UNL2 -0.1921 7 O 8.3312 -0.4498 1.0182 O.3 1 UNL1 -0.8071 8 O -6.0871 -1.8234 1.2618 O.3 2 UNL2 -0.8343 9 O 6.7477 1.4538 1.0797 O.3 1 UNL1 -0.7988 10 O 6.8775 -0.0017 -1.1240 O.2 1 UNL1 -0.5124 11 O -4.5020 -1.5673 -0.6634 O.3 2 UNL2 -0.8567 12 O -3.6255 -2.0558 1.6359 O.3 2 UNL2 -0.8950 13 N 0.4722 -2.5853 -0.6135 N.pl3 3 UNL3 -0.4838 14 N -2.9428 3.9591 -0.8254 N.2 2 UNL2 -0.4795 15 C 6.0147 -0.7289 -0.2531 C.2 1 UNL1 -0.5810 16 C -4.5620 0.2550 1.0618 C.1 2 UNL2 -0.6100 17 C 5.0327 -1.5407 -0.5179 C.1 1 UNL1 0.5438 18 C -4.3277 1.4380 0.8927 C.1 2 UNL2 0.3139 19 C 0.3287 -0.1385 -0.2154 C.1 3 UNL3 -0.6091 20 C -3.0436 1.4789 -1.2062 C.1 2 UNL2 -0.2207 21 C 0.3032 1.1104 -0.0285 C.1 3 UNL3 0.3218 22 C -3.0078 0.2879 -1.4792 C.1 2 UNL2 -0.1028 23 C 0.3524 -1.4299 -0.3678 C.1 3 UNL3 0.5586 24 C -3.2193 2.7496 -0.6366 C.2 2 UNL2 0.4316 25 H 0.3037 -3.5347 -0.5349 H 3 UNL3 0.3927 26 H -2.4114 4.3388 -1.5842 H 2 UNL2 0.3247 @BOND 1 4 22 1 2 4 11 1 3 26 14 1 4 22 20 3 5 20 24 1 6 10 15 1 7 10 1 1 8 14 24 2 9 5 17 2 10 11 2 1 11 24 6 1 12 13 25 1 13 13 23 1 14 17 15 2 15 23 19 3 16 15 1 1 17 19 21 1 18 21 3 3 19 1 7 1 20 1 9 1 21 6 18 1 22 18 16 3 23 2 16 1 24 2 8 1 25 2 12 1