@MOLECULE 10-(2,6-dimethylphenyl)-3-methyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridine-6,8-disulfonic acid 49 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.5887 -3.6127 -0.1274 S.3 1 UNL1 2.4245 2 S -4.2575 1.1579 -0.0959 S.3 1 UNL1 2.3992 3 O -0.4719 -4.0262 0.9934 O.3 1 UNL1 -0.8123 4 O -4.4829 1.2635 1.5366 O.3 1 UNL1 -0.8369 5 O 3.2787 -3.2070 0.2327 O.2 1 UNL1 -0.4129 6 O -2.8750 -4.0239 0.3612 O.3 1 UNL1 -0.8733 7 O -1.1132 -4.0066 -1.4216 O.3 1 UNL1 -0.8784 8 O -4.0429 2.5019 -0.5559 O.3 1 UNL1 -0.8976 9 O -5.2965 0.3384 -0.6432 O.3 1 UNL1 -0.8614 10 O 5.5226 0.7520 -0.0872 O.2 1 UNL1 -0.3878 11 N 0.9010 0.9563 -0.0441 N.ar 1 UNL1 -0.2787 12 N 0.8478 -1.8606 0.0135 N.ar 1 UNL1 -0.2479 13 N 3.2373 0.8872 -0.0615 N.ar 1 UNL1 -0.5475 14 N 4.4155 -1.2389 0.0354 N.ar 1 UNL1 -0.5605 15 C -0.3194 0.2850 -0.0538 C.ar 1 UNL1 0.1322 16 C -0.3356 -1.1342 -0.0381 C.ar 1 UNL1 0.0644 17 C 0.9198 2.3968 -0.0155 C.ar 1 UNL1 0.0151 18 C 2.0962 0.2498 -0.0320 C.ar 1 UNL1 0.3496 19 C -1.5618 -1.8275 -0.0569 C.ar 1 UNL1 -0.3201 20 C 1.9738 -1.2272 0.0198 C.ar 1 UNL1 -0.0182 21 C -1.5501 0.9874 -0.0782 C.ar 1 UNL1 -0.1188 22 C -2.7308 0.2811 -0.0742 C.ar 1 UNL1 -0.3187 23 C 0.8712 3.0536 1.2248 C.ar 1 UNL1 0.0709 24 C 1.0064 3.1036 -1.2250 C.ar 1 UNL1 0.0835 25 C -2.7479 -1.1282 -0.0614 C.ar 1 UNL1 -0.0521 26 C 3.2593 -2.0081 0.1052 C.ar 1 UNL1 0.5761 27 C 0.8739 4.4488 1.2369 C.ar 1 UNL1 -0.1971 28 C 1.0075 4.4992 -1.1779 C.ar 1 UNL1 -0.1948 29 C 0.8388 2.2921 2.5030 C.3 1 UNL1 -0.4615 30 C 1.1187 2.3960 -2.5284 C.3 1 UNL1 -0.4599 31 C 0.9384 5.1636 0.0432 C.ar 1 UNL1 -0.0870 32 C 4.4594 0.1952 -0.0422 C.ar 1 UNL1 0.7043 33 C 5.7124 -1.9311 0.1151 C.3 1 UNL1 -0.2114 34 H -1.5321 2.0882 -0.1064 H 1 UNL1 0.2013 35 H -3.7174 -1.6635 -0.0576 H 1 UNL1 0.2108 36 H 0.8360 4.9804 2.1865 H 1 UNL1 0.1649 37 H 1.0722 5.0692 -2.1039 H 1 UNL1 0.1668 38 H 0.1035 1.4764 2.4921 H 1 UNL1 0.1543 39 H 1.8272 1.8431 2.7093 H 1 UNL1 0.1825 40 H 0.5938 2.9255 3.3685 H 1 UNL1 0.1696 41 H 0.4050 1.5672 -2.6252 H 1 UNL1 0.1549 42 H 0.9522 3.0612 -3.3884 H 1 UNL1 0.1694 43 H 2.1337 1.9714 -2.6460 H 1 UNL1 0.1875 44 H 0.9431 6.2544 0.0664 H 1 UNL1 0.1577 45 H 6.1506 -1.8103 1.1217 H 1 UNL1 0.1536 46 H 6.4163 -1.5040 -0.6241 H 1 UNL1 0.1654 47 H 5.6002 -3.0111 -0.0936 H 1 UNL1 0.1704 48 H 0.4698 -3.9112 0.7330 H 1 UNL1 0.4135 49 H -5.0877 1.9370 1.8710 H 1 UNL1 0.3925 @BOND 1 42 30 1 2 43 30 1 3 41 30 1 4 30 24 1 5 37 28 1 6 7 1 1 7 24 28 ar 8 24 17 ar 9 28 31 ar 10 9 2 1 11 46 33 1 12 8 2 1 13 1 19 1 14 1 6 1 15 1 3 1 16 34 21 1 17 2 22 1 18 2 4 1 19 47 33 1 20 10 32 2 21 21 22 ar 22 21 15 ar 23 22 25 ar 24 13 32 ar 25 13 18 ar 26 25 35 1 27 25 19 ar 28 19 16 ar 29 15 11 ar 30 15 16 ar 31 11 18 ar 32 11 17 1 33 32 14 ar 34 16 12 ar 35 18 20 ar 36 17 23 ar 37 12 20 ar 38 20 26 ar 39 14 26 ar 40 14 33 1 41 31 44 1 42 31 27 ar 43 26 5 2 44 33 45 1 45 48 3 1 46 23 27 ar 47 23 29 1 48 27 36 1 49 4 49 1 50 38 29 1 51 29 39 1 52 29 40 1