@MOLECULE (7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)acetic acid 34 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.7585 3.1672 -0.5448 O.2 1 UNL1 -0.4030 2 O 0.3194 -4.2431 -0.2524 O.3 1 UNL1 -0.5565 3 O 0.3410 -2.4869 -1.6399 O.2 1 UNL1 -0.4582 4 O -4.7438 -0.7833 0.4293 O.2 1 UNL1 -0.4188 5 N -0.1225 -0.7353 0.5137 N.ar 1 UNL1 -0.2947 6 N -0.1954 2.0065 -0.1900 N.ar 1 UNL1 -0.1673 7 N -2.4485 -0.7963 0.4516 N.ar 1 UNL1 -0.5932 8 N -3.7367 1.1905 -0.0610 N.ar 1 UNL1 -0.6768 9 C 1.0714 -0.0347 0.3226 C.ar 1 UNL1 0.1945 10 C 1.0055 1.3473 -0.0066 C.ar 1 UNL1 -0.0280 11 C -1.3440 -0.1030 0.3024 C.ar 1 UNL1 0.3891 12 C 2.3330 -0.6426 0.4673 C.ar 1 UNL1 -0.2870 13 C 3.4920 0.0972 0.2953 C.ar 1 UNL1 0.1249 14 C 3.4275 1.4778 -0.0233 C.ar 1 UNL1 -0.0475 15 C -1.2939 1.3333 -0.0459 C.ar 1 UNL1 -0.0660 16 C -0.1131 -2.1802 0.7486 C.3 1 UNL1 -0.1639 17 C 2.1986 2.0860 -0.1714 C.ar 1 UNL1 -0.0654 18 C 4.8131 -0.5719 0.4437 C.3 1 UNL1 -0.4591 19 C -2.6144 2.0096 -0.2479 C.ar 1 UNL1 0.5884 20 C 4.6757 2.2705 -0.2022 C.3 1 UNL1 -0.4372 21 C 0.1972 -2.9219 -0.5332 C.2 1 UNL1 0.6119 22 C -3.7040 -0.1944 0.2895 C.ar 1 UNL1 0.7212 23 H 2.4089 -1.7025 0.7017 H 1 UNL1 0.1737 24 H -1.1268 -2.5234 1.1295 H 1 UNL1 0.2468 25 H 0.6054 -2.4481 1.5597 H 1 UNL1 0.1896 26 H 2.1119 3.1492 -0.4223 H 1 UNL1 0.1883 27 H 4.7329 -1.6432 0.6752 H 1 UNL1 0.1616 28 H 5.4079 -0.4908 -0.4812 H 1 UNL1 0.1723 29 H 5.4077 -0.1137 1.2502 H 1 UNL1 0.1692 30 H 4.4777 3.3241 -0.4483 H 1 UNL1 0.1611 31 H 5.2901 2.2690 0.7108 H 1 UNL1 0.1590 32 H 5.2969 1.8677 -1.0171 H 1 UNL1 0.1617 33 H -4.6587 1.6180 -0.1901 H 1 UNL1 0.3455 34 H 0.4687 -4.8061 -1.0546 H 1 UNL1 0.3643 @BOND 1 3 21 2 2 34 2 1 3 32 20 1 4 1 19 2 5 21 2 1 6 21 16 1 7 28 18 1 8 30 20 1 9 26 17 1 10 19 8 ar 11 19 15 ar 12 20 14 1 13 20 31 1 14 33 8 1 15 6 15 ar 16 6 10 ar 17 17 14 ar 18 17 10 ar 19 8 22 ar 20 15 11 ar 21 14 13 ar 22 10 9 ar 23 22 4 2 24 22 7 ar 25 13 18 1 26 13 12 ar 27 11 7 ar 28 11 5 ar 29 9 12 ar 30 9 5 ar 31 18 27 1 32 18 29 1 33 12 23 1 34 5 16 1 35 16 24 1 36 16 25 1