@MOLECULE 3,3'-[({4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methylene)bis(4,1-phenyleneimino)]dibenzenesulfonate 52 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -8.3908 4.0992 0.3261 S.3 1 UNL1 2.2915 2 S 11.8168 1.6312 0.4040 S.3 1 UNL1 2.2888 3 S -6.4959 -2.8988 -0.1620 S.3 1 UNL1 2.2813 4 O -9.0331 3.3114 -0.6814 O.3 1 UNL1 -0.8264 5 O 11.6604 2.9518 -0.1270 O.3 1 UNL1 -0.8326 6 O -8.7331 5.6695 -0.0423 O.3 1 UNL1 -0.3347 7 O -8.6350 3.9559 1.7298 O.3 1 UNL1 -0.8343 8 O 12.8919 0.8623 -0.5859 O.3 1 UNL1 -0.3372 9 O 12.2519 1.3560 1.7413 O.3 1 UNL1 -0.8365 10 O -7.5933 -3.8015 0.0214 O.3 1 UNL1 -0.8467 11 O -6.4728 -1.9307 1.1744 O.3 1 UNL1 -0.3289 12 O -6.3687 -2.0306 -1.2937 O.3 1 UNL1 -0.8254 13 N -4.0665 1.3579 -0.0547 N.pl3 1 UNL1 -0.2217 14 N 6.7042 1.4509 -0.3828 N.pl3 1 UNL1 -0.2531 15 N -1.1362 -5.7284 0.3038 N.2 1 UNL1 -0.2380 16 C 1.3064 -0.6019 -0.2487 C.2 1 UNL1 0.0353 17 C 0.0833 0.1402 -0.2821 C.ar 1 UNL1 0.0287 18 C 2.5735 -0.1389 -0.3314 C.ar 1 UNL1 0.0860 19 C 0.9311 -2.0143 -0.0856 C.ar 1 UNL1 0.0365 20 C -0.3776 1.4273 -0.3746 C.ar 1 UNL1 0.0083 21 C 3.8166 -0.8561 -0.2657 C.ar 1 UNL1 -0.0069 22 C -1.0721 -0.7974 -0.1385 C.ar 1 UNL1 -0.1075 23 C 3.0796 1.2017 -0.4724 C.ar 1 UNL1 -0.0499 24 C -2.7777 1.0840 -0.1682 C.ar 1 UNL1 0.1414 25 C 5.5307 0.9299 -0.4026 C.ar 1 UNL1 0.2417 26 C -0.5348 -2.1326 -0.0393 C.ar 1 UNL1 0.0018 27 C 1.5504 -3.2181 0.0339 C.ar 1 UNL1 -0.0178 28 C -1.5991 1.8429 -0.3303 C.ar 1 UNL1 -0.0846 29 C 5.0197 -0.4337 -0.2949 C.ar 1 UNL1 -0.0974 30 C -2.3055 -0.2684 -0.0995 C.ar 1 UNL1 0.1146 31 C 4.2643 1.6321 -0.5045 C.ar 1 UNL1 -0.0227 32 C -1.1567 -3.3515 0.0793 C.ar 1 UNL1 -0.0183 33 C 0.9971 -4.3819 0.1647 C.ar 1 UNL1 0.0262 34 C -0.3617 -4.6497 0.2016 C.ar 1 UNL1 0.1366 35 C -4.5602 2.6328 -0.1077 C.ar 1 UNL1 0.0116 36 C 7.8434 0.6702 -0.2416 C.ar 1 UNL1 -0.0089 37 C -5.9312 2.8858 0.0642 C.ar 1 UNL1 0.2054 38 C 9.1002 1.2497 -0.0662 C.ar 1 UNL1 0.2158 39 C -6.6531 4.0535 0.0629 C.ar 1 UNL1 -0.5576 40 C 10.3554 0.7113 0.1084 C.ar 1 UNL1 -0.5008 41 C -3.9939 3.8903 -0.3074 C.ar 1 UNL1 0.0655 42 C 7.9804 -0.7215 -0.2395 C.ar 1 UNL1 0.0697 43 C -5.8930 5.1933 -0.1483 C.ar 1 UNL1 0.2235 44 C 10.2960 -0.6695 0.0795 C.ar 1 UNL1 0.1541 45 C -4.5571 5.0585 -0.3332 C.ar 1 UNL1 -0.1324 46 C 9.1485 -1.3062 -0.0912 C.ar 1 UNL1 -0.1105 47 C -2.4780 -5.2623 0.2470 C.ar 1 UNL1 0.1755 48 C -3.7094 -5.8108 0.2694 C.ar 1 UNL1 -0.0609 49 C -2.5219 -3.7711 0.1070 C.ar 1 UNL1 -0.1780 50 C -5.0016 -3.7958 0.0292 C.ar 1 UNL1 -0.4327 51 C -4.8374 -5.1484 0.1710 C.ar 1 UNL1 0.1172 52 C -3.7486 -3.2057 0.0150 C.ar 1 UNL1 0.1454 @BOND 1 12 3 1 2 4 1 1 3 8 2 1 4 31 23 ar 5 31 25 ar 6 23 18 ar 7 25 14 1 8 25 29 ar 9 14 36 1 10 20 28 ar 11 20 17 ar 12 45 41 ar 13 45 43 ar 14 18 21 ar 15 18 16 1 16 28 24 ar 17 41 35 ar 18 29 21 ar 19 17 16 2 20 17 22 ar 21 16 19 1 22 36 42 ar 23 36 38 ar 24 42 46 ar 25 24 30 ar 26 24 13 1 27 3 10 1 28 3 50 1 29 3 11 1 30 43 39 ar 31 22 30 ar 32 22 26 2 33 5 2 1 34 35 13 1 35 35 37 ar 36 46 44 ar 37 19 26 ar 38 19 27 ar 39 38 40 ar 40 6 1 1 41 26 32 ar 42 52 50 ar 43 52 49 ar 44 50 51 ar 45 27 33 ar 46 39 37 ar 47 39 1 1 48 32 49 2 49 32 34 ar 50 44 40 ar 51 49 47 ar 52 40 2 1 53 33 34 ar 54 51 48 ar 55 34 15 1 56 47 48 ar 57 47 15 2 58 1 7 1 59 2 9 1