@MOLECULE (6z)-6-({4-[(e)-2-{4-[(2e)-2-(2-carboxy-6-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazino]-2-sulfophenyl}vinyl]-3-sulfophenyl}hydrazono)-5-hydroxy-3-oxo-1,4-cyclohexadiene-1-carboxylic acid 50 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 2.3770 -0.5388 -0.8148 S.3 1 UNL1 2.3799 2 S -1.0500 -1.8814 0.3641 S.3 1 UNL1 2.3591 3 O 2.8495 -1.7355 -0.1736 O.3 1 UNL1 -0.8784 4 O -1.7016 -3.1339 0.0853 O.3 1 UNL1 -0.8731 5 O 2.6385 -0.2589 -2.1920 O.3 1 UNL1 -0.8405 6 O 0.6733 -0.4608 -0.6092 O.3 1 UNL1 -0.4916 7 O -0.3777 -1.6296 1.6096 O.3 1 UNL1 -0.8945 8 O 0.1135 -1.7315 -0.8808 O.3 1 UNL1 -0.3329 9 O 6.4525 2.2837 -1.1317 O.2 1 UNL1 -0.3296 10 O -8.9041 1.8931 -2.5098 O.2 1 UNL1 -0.2826 11 O 9.6615 -0.3776 -3.0712 O.2 1 UNL1 -0.2813 12 O -11.1233 2.2343 1.4059 O.2 1 UNL1 -0.2727 13 O 3.6584 -0.8081 2.2248 O.2 1 UNL1 -0.4388 14 O -4.1326 -4.3460 -0.6294 O.2 2 UNL2 -0.2879 15 O 3.7575 -3.1344 2.0144 O.2 1 UNL1 -0.2960 16 O -4.2258 -2.4643 0.7603 O.2 2 UNL2 -0.4286 17 N 5.9379 2.0055 1.7985 N.pl3 1 UNL1 -0.0113 18 N -5.6303 -0.3395 -1.1439 N.pl3 1 UNL1 -0.0255 19 N 6.8481 1.0913 1.5941 N.2 1 UNL1 -0.0334 20 N -6.6552 0.3988 -1.4752 N.2 1 UNL1 -0.0641 21 C 1.8041 1.7963 0.6234 C.ar 1 UNL1 0.3527 22 C -1.8089 0.7454 0.5117 C.ar 1 UNL1 0.3234 23 C 2.7361 0.8540 0.1860 C.ar 1 UNL1 -0.6412 24 C -2.1359 -0.5378 0.0822 C.ar 1 UNL1 -0.6443 25 C 0.3917 1.7604 0.2732 C.2 1 UNL1 -0.1824 26 C -0.4975 1.1072 1.0303 C.2 1 UNL1 -0.1214 27 C 4.1233 0.8390 0.5317 C.ar 1 UNL1 0.1707 28 C -3.3312 -0.9095 -0.6325 C.ar 1 UNL1 0.2523 29 C 4.6904 1.8924 1.4698 C.ar 1 UNL1 -0.0041 30 C -4.4947 0.0773 -0.6988 C.ar 1 UNL1 -0.0091 31 C 2.4401 2.7382 1.4459 C.ar 1 UNL1 -0.2301 32 C -2.9063 1.5961 0.2847 C.ar 1 UNL1 -0.1881 33 C 3.6274 2.7582 1.8085 C.ar 1 UNL1 0.0774 34 C -4.0012 1.3213 -0.2268 C.ar 1 UNL1 -0.0208 35 C 7.5460 0.8956 0.5414 C.2 1 UNL1 0.0218 36 C -7.6633 0.7201 -0.7593 C.2 1 UNL1 0.0093 37 C 8.6102 -0.0119 0.3190 C.2 1 UNL1 0.0025 38 C -8.0365 0.6597 0.6058 C.2 1 UNL1 -0.0769 39 C 7.3844 1.5723 -0.8901 C.2 1 UNL1 0.3300 40 C -8.9364 1.3958 -1.4254 C.2 1 UNL1 0.3194 41 C 9.2596 -0.3902 -0.6602 C.2 1 UNL1 -0.1636 42 C -9.0138 1.0225 1.2645 C.2 1 UNL1 -0.1333 43 C 8.5671 1.3207 -1.6876 C.3 1 UNL1 0.0722 44 C -10.1238 1.1913 -0.5778 C.3 1 UNL1 0.1400 45 C 9.2379 0.0681 -2.0509 C.2 1 UNL1 0.3975 46 C -10.2646 1.6380 0.8339 C.2 1 UNL1 0.3623 47 C 3.6851 -1.9742 2.0629 C.1 1 UNL1 0.7401 48 C -4.1253 -3.4025 0.0495 C.1 2 UNL2 0.7440 49 H 0.1391 2.2187 -0.6928 H 1 UNL1 0.1995 50 H -0.2530 0.6980 2.0293 H 1 UNL1 0.2239 @BOND 1 11 45 2 2 10 40 2 3 5 1 1 4 45 43 1 5 45 41 1 6 43 39 1 7 20 18 1 8 20 36 2 9 40 36 1 10 40 44 1 11 18 30 1 12 9 39 2 13 39 35 1 14 8 6 1 15 8 2 1 16 1 6 1 17 1 3 1 18 1 23 1 19 36 38 1 20 30 28 ar 21 30 34 ar 22 49 25 1 23 41 37 2 24 28 24 ar 25 14 48 2 26 44 46 1 27 34 32 ar 28 48 16 2 29 24 2 1 30 24 22 ar 31 4 2 1 32 23 27 ar 33 23 21 ar 34 25 21 1 35 25 26 2 36 32 22 ar 37 37 35 1 38 2 7 1 39 22 26 1 40 27 29 ar 41 35 19 2 42 38 42 2 43 21 31 ar 44 46 42 1 45 46 12 2 46 26 50 1 47 31 33 ar 48 29 17 1 49 29 33 ar 50 19 17 1 51 15 47 2 52 47 13 2