@MOLECULE ()-riboflavin 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.6106 -0.9322 0.1751 C.3 1 UNL1 0.0934 2 C 3.0743 -0.8285 0.6571 C.3 1 UNL1 0.0664 3 C 4.0583 -1.0324 -0.5230 C.3 1 UNL1 0.1010 4 C -1.6017 -2.1302 0.5381 C.ar 1 UNL1 -0.2642 5 C -3.9540 -0.9974 -0.4708 C.ar 1 UNL1 -0.0835 6 C 0.6434 -0.4397 1.2707 C.3 1 UNL1 -0.1132 7 C 5.5067 -0.8545 -0.0497 C.3 1 UNL1 -0.0554 8 C -2.5110 -4.4115 0.3236 C.3 1 UNL1 -0.4574 9 C -5.0542 -3.2129 -0.6288 C.3 1 UNL1 -0.4380 10 H 2.0141 -2.7294 -0.5385 H 1 UNL1 0.3600 11 H -0.8442 5.1380 -0.3782 H 1 UNL1 0.3449 12 H 2.8266 1.1475 0.8540 H 1 UNL1 0.3567 13 H 4.4855 -2.6452 -1.6028 H 1 UNL1 0.3510 14 H 7.0922 -0.1547 -1.0201 H 1 UNL1 0.3225 15 C -2.6708 -2.9370 0.1935 C.ar 1 UNL1 0.1101 16 C -3.8711 -2.3648 -0.3056 C.ar 1 UNL1 -0.0369 17 O -3.0644 4.0419 -0.5396 O.2 1 UNL1 -0.4065 18 O 1.4249 4.2121 0.0491 O.2 1 UNL1 -0.4379 19 O 1.2868 -2.2904 -0.0330 O.3 1 UNL1 -0.5831 20 O 3.3504 0.4078 1.2537 O.3 1 UNL1 -0.5555 21 O 3.8328 -2.3748 -0.9269 O.3 1 UNL1 -0.6105 22 O 6.2459 -0.5939 -1.2325 O.3 1 UNL1 -0.5646 23 C -2.0457 3.4347 -0.3308 C.ar 1 UNL1 0.5902 24 C 0.4334 3.5267 0.0689 C.ar 1 UNL1 0.7209 25 C -1.6675 -0.7352 0.3680 C.ar 1 UNL1 0.1808 26 C -2.8599 -0.1584 -0.1517 C.ar 1 UNL1 -0.0292 27 N -0.5946 0.1012 0.6813 N.ar 1 UNL1 -0.2929 28 C -0.6406 1.4380 0.3186 C.ar 1 UNL1 0.3803 29 C -1.9478 1.9530 -0.1395 C.ar 1 UNL1 -0.0774 30 N -0.8265 4.1228 -0.2419 N.ar 1 UNL1 -0.6751 31 N -2.9834 1.2003 -0.3631 N.ar 1 UNL1 -0.1687 32 N 0.4594 2.1643 0.3943 N.ar 1 UNL1 -0.6256 33 H 0.3995 -1.2751 1.9679 H 1 UNL1 0.1730 34 H 1.1249 0.3636 1.8946 H 1 UNL1 0.2039 35 H -0.6781 -2.5945 0.9007 H 1 UNL1 0.2037 36 H 1.4517 -0.3879 -0.7837 H 1 UNL1 0.1478 37 H -4.8626 -0.5234 -0.8571 H 1 UNL1 0.1870 38 H 3.2751 -1.5693 1.4670 H 1 UNL1 0.1628 39 H -3.4190 -4.9048 0.6987 H 1 UNL1 0.1643 40 H -2.2768 -4.8578 -0.6618 H 1 UNL1 0.1734 41 H -1.6830 -4.6953 0.9981 H 1 UNL1 0.1660 42 H 3.8346 -0.3728 -1.3912 H 1 UNL1 0.1516 43 H -4.7809 -4.1437 -1.1449 H 1 UNL1 0.1588 44 H -5.5879 -3.4926 0.2919 H 1 UNL1 0.1615 45 H -5.7831 -2.6961 -1.2712 H 1 UNL1 0.1604 46 H 5.5988 -0.0065 0.6574 H 1 UNL1 0.1515 47 H 5.9097 -1.7743 0.4089 H 1 UNL1 0.1313 @BOND 1 13 21 1 2 42 3 1 3 45 9 1 4 22 14 1 5 22 7 1 6 43 9 1 7 21 3 1 8 37 5 1 9 36 1 1 10 40 8 1 11 9 16 1 12 9 44 1 13 17 23 2 14 10 19 1 15 3 7 1 16 3 2 1 17 5 16 ar 18 5 26 ar 19 11 30 1 20 31 26 ar 21 31 29 ar 22 23 30 ar 23 23 29 ar 24 16 15 ar 25 30 24 ar 26 26 25 ar 27 29 28 ar 28 7 47 1 29 7 46 1 30 19 1 1 31 18 24 2 32 24 32 ar 33 1 2 1 34 1 6 1 35 15 8 1 36 15 4 ar 37 28 32 ar 38 28 27 ar 39 8 39 1 40 8 41 1 41 25 4 ar 42 25 27 ar 43 4 35 1 44 2 20 1 45 2 38 1 46 27 6 1 47 12 20 1 48 6 34 1 49 6 33 1