@MOLECULE 3-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)propanoic acid 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.3068 2.8543 -0.7590 O.2 1 UNL1 -0.4043 2 O 1.2534 -3.1784 -1.9660 O.3 1 UNL1 -0.5441 3 O 2.3842 -3.1286 -0.0463 O.2 1 UNL1 -0.5327 4 O -4.7538 -1.2707 0.4127 O.2 1 UNL1 -0.4287 5 N -0.1969 -0.5493 0.6733 N.ar 1 UNL1 -0.3109 6 N -0.6163 2.0781 -0.2980 N.ar 1 UNL1 -0.1679 7 N -2.4845 -0.9489 0.5337 N.ar 1 UNL1 -0.6007 8 N -4.0154 0.7930 -0.1703 N.ar 1 UNL1 -0.6792 9 C 0.8948 0.2890 0.4433 C.ar 1 UNL1 0.1827 10 C -0.0336 -1.9395 1.1459 C.3 1 UNL1 -0.0557 11 C 0.6550 1.6066 -0.0391 C.ar 1 UNL1 -0.0321 12 C -1.4813 -0.1125 0.3732 C.ar 1 UNL1 0.3797 13 C 2.2236 -0.1156 0.6731 C.ar 1 UNL1 -0.2895 14 C 3.2785 0.7429 0.4175 C.ar 1 UNL1 0.1233 15 C -1.6195 1.2774 -0.1055 C.ar 1 UNL1 -0.0762 16 C 3.0387 2.0592 -0.0576 C.ar 1 UNL1 -0.0442 17 C 1.7440 2.4773 -0.2765 C.ar 1 UNL1 -0.0729 18 C -0.0382 -2.9284 -0.0266 C.3 1 UNL1 -0.3693 19 C -3.0123 1.7495 -0.3817 C.ar 1 UNL1 0.5880 20 C 4.6721 0.2703 0.6390 C.3 1 UNL1 -0.4593 21 C 4.1766 2.9823 -0.3239 C.3 1 UNL1 -0.4361 22 C 1.3245 -3.0798 -0.6180 C.2 1 UNL1 0.6494 23 C -3.8009 -0.5471 0.2781 C.ar 1 UNL1 0.7195 24 H 0.8939 -2.0317 1.7568 H 1 UNL1 0.1684 25 H -0.8911 -2.1780 1.8359 H 1 UNL1 0.1990 26 H 2.4389 -1.1222 1.0430 H 1 UNL1 0.1965 27 H 1.5211 3.4857 -0.6424 H 1 UNL1 0.1880 28 H -0.7912 -2.6263 -0.7970 H 1 UNL1 0.2165 29 H -0.4026 -3.9256 0.3171 H 1 UNL1 0.2007 30 H 4.7238 -0.7862 0.9447 H 1 UNL1 0.1698 31 H 5.2786 0.3617 -0.2763 H 1 UNL1 0.1696 32 H 5.1767 0.8560 1.4234 H 1 UNL1 0.1691 33 H 3.8467 3.9874 -0.6239 H 1 UNL1 0.1598 34 H 4.8128 3.1097 0.5650 H 1 UNL1 0.1598 35 H 4.8188 2.6040 -1.1343 H 1 UNL1 0.1611 36 H -4.9831 1.0767 -0.3497 H 1 UNL1 0.3455 37 H 2.1331 -3.2952 -2.4063 H 1 UNL1 0.3573 @BOND 1 37 2 1 2 2 22 1 3 35 21 1 4 28 18 1 5 1 19 2 6 27 17 1 7 33 21 1 8 22 3 2 9 22 18 1 10 19 8 ar 11 19 15 ar 12 36 8 1 13 21 16 1 14 21 34 1 15 6 15 ar 16 6 11 ar 17 17 16 ar 18 17 11 ar 19 31 20 1 20 8 23 ar 21 15 12 ar 22 16 14 ar 23 11 9 ar 24 18 29 1 25 18 10 1 26 23 4 2 27 23 7 ar 28 12 7 ar 29 12 5 ar 30 14 20 1 31 14 13 ar 32 9 13 ar 33 9 5 ar 34 20 30 1 35 20 32 1 36 13 26 1 37 5 10 1 38 10 24 1 39 10 25 1