@MOLECULE 4,4'-[(1,6-dioxo-1,6-hexanediyl)bis(oxy)]bis(3-nitrobenzenesulfonic acid) 52 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.1548 -2.2101 0.2826 S.3 1 UNL1 2.5096 2 S 3.4320 1.9096 -0.4194 S.3 1 UNL1 2.5104 3 O -2.5928 -1.3994 -0.6082 O.3 1 UNL1 -0.4175 4 O -2.2612 1.9585 1.0446 O.3 1 UNL1 -0.4145 5 O -3.4382 -3.4213 -0.0701 O.2 1 UNL1 -0.4528 6 O -3.1913 2.8884 -0.8044 O.2 1 UNL1 -0.4363 7 O 3.8069 -1.9197 -1.1743 O.3 1 UNL1 -0.8415 8 O 4.1641 1.5175 0.9748 O.3 1 UNL1 -0.8419 9 O 3.5259 -1.0749 1.1244 O.3 1 UNL1 -1.0225 10 O 3.4574 -3.5411 0.7164 O.3 1 UNL1 -0.8740 11 O 3.5624 0.7407 -1.2859 O.3 1 UNL1 -1.0199 12 O 3.8796 3.1889 -0.8829 O.3 1 UNL1 -0.8755 13 O -1.8990 -0.4102 -2.8751 O.2 1 UNL1 -0.3805 14 O -1.5005 0.7752 3.1842 O.2 1 UNL1 -0.3706 15 O -0.1417 0.7911 -2.5686 O.2 1 UNL1 -0.4159 16 O -0.0461 -0.6988 2.6087 O.2 1 UNL1 -0.4323 17 N -0.8478 -0.1733 -2.3105 N.pl3 1 UNL1 0.6437 18 N -0.5850 0.3935 2.4820 N.pl3 1 UNL1 0.6449 19 C -4.8875 -0.1015 -0.6492 C.3 1 UNL1 -0.2576 20 C -4.6967 0.3329 0.8081 C.3 1 UNL1 -0.2524 21 C -4.9203 -1.6256 -0.7787 C.3 1 UNL1 -0.3287 22 C -4.5702 1.8557 0.9309 C.3 1 UNL1 -0.3295 23 C -3.6331 -2.2976 -0.4259 C.2 1 UNL1 0.6236 24 C -3.3310 2.3220 0.2346 C.2 1 UNL1 0.6194 25 C -1.2967 -1.7533 -0.4406 C.ar 1 UNL1 0.3351 26 C -0.9673 2.0691 0.6805 C.ar 1 UNL1 0.3443 27 C -0.3870 -1.0689 -1.2693 C.ar 1 UNL1 -0.2106 28 C -0.0914 1.2502 1.4245 C.ar 1 UNL1 -0.2139 29 C 1.4390 -2.0669 -0.0547 C.ar 1 UNL1 -0.4680 30 C 1.7510 2.0079 0.0701 C.ar 1 UNL1 -0.4751 31 C 0.9879 -1.2330 -1.0707 C.ar 1 UNL1 0.0288 32 C 1.2722 1.2285 1.1157 C.ar 1 UNL1 0.0311 33 C -0.8425 -2.6199 0.5531 C.ar 1 UNL1 -0.2653 34 C -0.4717 2.8915 -0.3322 C.ar 1 UNL1 -0.2844 35 C 0.5274 -2.7692 0.7423 C.ar 1 UNL1 0.0502 36 C 0.8840 2.8505 -0.6357 C.ar 1 UNL1 0.0493 37 H -4.0823 0.3159 -1.2946 H 1 UNL1 0.1729 38 H -5.8275 0.3248 -1.0547 H 1 UNL1 0.1525 39 H -3.7984 -0.1520 1.2455 H 1 UNL1 0.1614 40 H -5.5484 -0.0155 1.4267 H 1 UNL1 0.1534 41 H -5.7326 -2.0569 -0.1494 H 1 UNL1 0.1843 42 H -5.1767 -1.9061 -1.8305 H 1 UNL1 0.1935 43 H -5.4537 2.3680 0.4911 H 1 UNL1 0.1831 44 H -4.5428 2.1466 2.0073 H 1 UNL1 0.1924 45 H 1.6832 -0.6830 -1.7345 H 1 UNL1 0.2137 46 H 1.9354 0.5757 1.7162 H 1 UNL1 0.2132 47 H -1.5492 -3.1587 1.1890 H 1 UNL1 0.2045 48 H -1.1373 3.5447 -0.9034 H 1 UNL1 0.2115 49 H 0.8759 -3.4444 1.5385 H 1 UNL1 0.1825 50 H 1.2586 3.4929 -1.4474 H 1 UNL1 0.1828 51 H 3.9264 -0.9436 -1.3904 H 1 UNL1 0.4448 52 H 4.1547 0.5335 1.1861 H 1 UNL1 0.4442 @BOND 1 13 17 2 2 15 17 2 3 17 27 1 4 42 21 1 5 45 31 1 6 50 36 1 7 51 7 1 8 37 19 1 9 11 2 1 10 27 31 ar 11 27 25 ar 12 7 1 1 13 31 29 ar 14 38 19 1 15 48 34 1 16 12 2 1 17 6 24 2 18 21 19 1 19 21 23 1 20 21 41 1 21 19 20 1 22 36 34 ar 23 36 30 ar 24 3 25 1 25 3 23 1 26 25 33 ar 27 23 5 2 28 2 30 1 29 2 8 1 30 34 26 ar 31 29 1 1 32 29 35 ar 33 30 32 ar 34 24 22 1 35 24 4 1 36 1 10 1 37 1 9 1 38 43 22 1 39 33 35 ar 40 33 47 1 41 26 4 1 42 26 28 ar 43 35 49 1 44 20 22 1 45 20 39 1 46 20 40 1 47 22 44 1 48 8 52 1 49 32 28 ar 50 32 46 1 51 28 18 1 52 18 16 2 53 18 14 2