@MOLECULE (3z,6e)-3,6-bis[(5-chloro-2-hydroxy-3-sulfophenyl)hydrazono]-4,5-dioxo-3,4,5,6-tetrahydro-2,7-naphthalenedisulfonic acid 48 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -9.1001 1.4548 1.9335 Cl 1 UNL1 -0.0466 2 CL 8.8677 3.1609 0.4934 Cl 1 UNL1 -0.0295 3 S -6.8576 -4.4082 0.1227 S.3 1 UNL1 2.4870 4 S 5.6801 -2.5292 -0.0767 S.3 1 UNL1 2.4737 5 S -12.2776 4.1385 0.4706 S.3 2 UNL2 2.4276 6 S 13.4809 2.5257 0.0223 S.3 3 UNL3 2.4315 7 O -0.7691 0.8775 -2.2275 O.2 1 UNL1 -0.1414 8 O 2.5783 0.5968 -1.5206 O.2 1 UNL1 -0.4332 9 O -7.3555 -4.7290 1.4262 O.3 1 UNL1 -0.8317 10 O 5.2234 -2.9456 -1.3764 O.3 1 UNL1 -0.8697 11 O -7.7747 -4.1193 -0.9411 O.3 1 UNL1 -0.8492 12 O -5.4843 -4.7096 -0.2006 O.3 1 UNL1 -0.9020 13 O 5.1890 -3.2205 1.0873 O.3 1 UNL1 -0.8746 14 O 6.9152 -1.7822 0.0249 O.3 1 UNL1 -0.9157 15 O -12.1151 2.0748 -3.1170 O.3 1 UNL1 -0.1876 16 O 12.5819 -1.4993 -0.1138 O.3 1 UNL1 -0.1624 17 O -13.2529 3.7798 1.4360 O.2 2 UNL2 -0.7746 18 O 13.6190 3.2463 -1.1914 O.2 3 UNL3 -0.7738 19 O -12.1650 3.3768 -0.7355 O.2 2 UNL2 -0.8698 20 O -11.4262 5.2562 0.6703 O.2 2 UNL2 -0.7787 21 O 13.0382 1.1646 -0.0141 O.2 3 UNL3 -0.8785 22 O 13.7864 3.1241 1.2712 O.2 3 UNL3 -0.7747 23 N -5.0276 -2.1080 0.3648 N.pl3 1 UNL1 0.2419 24 N 4.4542 -0.9034 0.1073 N.3 1 UNL1 -0.2427 25 N -6.2814 -2.3556 0.5121 N.pl3 1 UNL1 -0.3413 26 N 4.8061 0.3124 0.2459 N.pl3 1 UNL1 0.0464 27 C 0.0677 -1.6225 0.0497 C.3 1 UNL1 0.1523 28 C 0.6633 -0.5526 -0.7815 C.2 1 UNL1 -0.4654 29 C -2.5219 -1.9323 0.2180 C.1 1 UNL1 -0.0222 30 C 2.3237 -2.0492 0.6543 C.2 1 UNL1 0.1027 31 C -1.3136 -1.8034 0.1335 C.3 1 UNL1 0.0062 32 C 1.0589 -2.2735 0.6570 C.2 1 UNL1 -0.0793 33 C -0.1068 0.2166 -1.5621 C.1 1 UNL1 0.5798 34 C 2.1296 -0.2702 -0.8169 C.2 1 UNL1 0.5143 35 C -3.8685 -2.0458 0.3050 C.1 1 UNL1 0.0658 36 C 3.0625 -1.1213 0.0631 C.3 1 UNL1 -0.0080 37 C -7.1219 -1.3101 0.4813 C.1 1 UNL1 -0.0204 38 C 6.0868 0.6402 0.2679 C.1 1 UNL1 -0.0796 39 C -11.3895 1.7252 -2.2933 C.1 1 UNL1 0.6673 40 C 11.6794 -0.7943 -0.0126 C.1 1 UNL1 0.6853 41 C -10.5460 1.2952 -1.3983 C.1 1 UNL1 -0.5279 42 C 10.6187 -0.0389 0.1034 C.1 1 UNL1 -0.5173 43 C -7.9709 -0.4308 0.4665 C.1 1 UNL1 0.0014 44 C 7.2387 1.0736 0.2959 C.1 1 UNL1 0.1508 45 C -9.7466 0.9133 -0.5074 C.3 1 UNL1 0.3819 46 C 9.6008 0.6806 0.2070 C.3 1 UNL1 0.4481 47 C -8.9259 0.5584 0.4717 C.3 1 UNL1 -0.2091 48 C 8.5394 1.4867 0.3173 C.3 1 UNL1 -0.2570 @BOND 1 15 39 1 2 39 41 3 3 7 33 2 4 33 28 2 5 8 34 2 6 41 45 1 7 10 4 1 8 18 6 2 9 11 3 1 10 34 28 1 11 34 36 1 12 28 27 1 13 19 5 2 14 45 47 1 15 12 3 1 16 16 40 1 17 4 14 1 18 4 24 1 19 4 13 1 20 21 6 2 21 40 42 3 22 6 22 2 23 27 31 1 24 27 32 1 25 36 24 1 26 36 30 1 27 42 46 1 28 24 26 1 29 3 25 1 30 3 9 1 31 31 29 1 32 46 48 1 33 29 35 3 34 26 38 1 35 38 44 3 36 44 48 1 37 35 23 1 38 48 2 1 39 23 25 1 40 43 47 1 41 43 37 3 42 5 20 2 43 5 17 2 44 47 1 1 45 37 25 1 46 30 32 2