@MOLECULE methyl n-[(7,8,10-trimethyl-2,4-dioxo-4,10-dihydrobenzo[g]pteridin-3(2h)-yl)acetyl]-l-tryptophanate 64 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.0080 -0.7417 1.1242 C.3 1 UNL1 0.0279 2 C -1.7162 1.4292 1.5247 C.ar 1 UNL1 -0.0038 3 C -1.1957 3.7187 -1.2494 C.ar 1 UNL1 -0.1825 4 C -2.1652 4.1595 -2.1312 C.ar 1 UNL1 -0.1356 5 C -3.5131 3.7645 -2.0017 C.ar 1 UNL1 -0.1910 6 C -3.9213 2.9123 -0.9908 C.ar 1 UNL1 -0.1316 7 C 5.8908 -0.8729 0.5202 C.ar 1 UNL1 -0.2890 8 C 4.5390 1.5457 0.9654 C.ar 1 UNL1 -0.0704 9 C -4.1915 0.7642 1.4606 C.3 1 UNL1 -0.2770 10 C -1.5310 -1.1772 -1.7524 C.3 1 UNL1 -0.1410 11 C 4.5294 -3.0967 -0.7017 C.3 1 UNL1 -0.2491 12 C 7.9457 0.0281 1.5789 C.3 1 UNL1 -0.4584 13 C 6.5329 2.5302 2.0731 C.3 1 UNL1 -0.4368 14 C -6.8518 -2.6046 2.5400 C.3 1 UNL1 -0.1713 15 H -4.0139 -0.6443 -0.9867 H 1 UNL1 0.3247 16 H 0.1310 2.1278 0.7402 H 1 UNL1 0.3283 17 C -3.0050 1.5263 1.0261 C.ar 1 UNL1 -0.1414 18 C 6.5287 0.1819 1.1482 C.ar 1 UNL1 0.1179 19 C 5.8450 1.4045 1.3818 C.ar 1 UNL1 -0.0514 20 O -6.1964 -1.4076 0.2538 O.2 1 UNL1 -0.5004 21 O -1.3953 -1.3892 0.6465 O.2 1 UNL1 -0.5281 22 O 0.0509 0.9879 -1.3018 O.2 1 UNL1 -0.4333 23 O -0.1058 -3.4804 -2.1611 O.2 1 UNL1 -0.4205 24 C -5.3866 -1.3941 1.1418 C.2 1 UNL1 0.5670 25 C -2.0899 -1.1807 -0.3252 C.2 1 UNL1 0.5780 26 O -5.5990 -1.9527 2.3563 O.3 1 UNL1 -0.4029 27 C 0.5438 -2.5470 -1.7693 C.ar 1 UNL1 0.7299 28 C 0.5831 -0.0921 -1.2358 C.ar 1 UNL1 0.5958 29 C 3.8727 0.4832 0.3126 C.ar 1 UNL1 -0.0286 30 C 4.5505 -0.7495 0.0968 C.ar 1 UNL1 0.1834 31 N -3.4520 -0.9649 -0.2098 N.am 1 UNL1 -0.5832 32 N 3.8734 -1.7958 -0.5228 N.ar 1 UNL1 -0.2741 33 C 1.9732 -0.2889 -0.7197 C.ar 1 UNL1 -0.0632 34 C 2.5547 -1.6306 -0.9221 C.ar 1 UNL1 0.3807 35 N -0.0689 -1.2487 -1.6821 N.ar 1 UNL1 -0.5530 36 C -1.6061 2.8582 -0.2245 C.ar 1 UNL1 0.1195 37 C -2.9667 2.4385 -0.0878 C.ar 1 UNL1 -0.0787 38 N 2.5742 0.6889 -0.1131 N.ar 1 UNL1 -0.1914 39 N 1.8988 -2.6480 -1.4324 N.ar 1 UNL1 -0.5891 40 N -0.8596 2.2777 0.8104 N.ar 1 UNL1 -0.3680 41 H -3.3320 -1.2183 1.8940 H 1 UNL1 0.2036 42 H -5.1068 1.1620 0.9721 H 1 UNL1 0.1612 43 H -4.3643 0.8763 2.5518 H 1 UNL1 0.1622 44 H -1.3426 0.8222 2.3311 H 1 UNL1 0.1744 45 H -0.1531 4.0006 -1.3524 H 1 UNL1 0.1619 46 H -1.8904 4.8215 -2.9499 H 1 UNL1 0.1447 47 H -4.2381 4.1417 -2.7185 H 1 UNL1 0.1465 48 H -4.9605 2.6102 -0.8958 H 1 UNL1 0.1493 49 H -1.9307 -2.0484 -2.3300 H 1 UNL1 0.2002 50 H -1.8350 -0.2461 -2.2930 H 1 UNL1 0.1885 51 H 6.4310 -1.8028 0.3523 H 1 UNL1 0.1759 52 H 3.9862 2.4779 1.1231 H 1 UNL1 0.1862 53 H 4.8361 -3.5168 0.2724 H 1 UNL1 0.1583 54 H 3.8350 -3.8331 -1.1732 H 1 UNL1 0.2146 55 H 5.4061 -3.0022 -1.3659 H 1 UNL1 0.1561 56 H 8.5968 0.7657 1.0822 H 1 UNL1 0.1699 57 H 8.0551 0.1825 2.6643 H 1 UNL1 0.1699 58 H 8.3607 -0.9645 1.3551 H 1 UNL1 0.1608 59 H 7.4431 2.8391 1.5372 H 1 UNL1 0.1596 60 H 5.8995 3.4248 2.1617 H 1 UNL1 0.1600 61 H 6.8324 2.2518 3.0951 H 1 UNL1 0.1603 62 H -7.6799 -1.9398 2.2732 H 1 UNL1 0.1410 63 H -6.8819 -3.5153 1.9330 H 1 UNL1 0.1402 64 H -6.8553 -2.8368 3.6107 H 1 UNL1 0.1461 @BOND 1 46 4 1 2 47 5 1 3 49 10 1 4 50 10 1 5 23 27 2 6 4 5 ar 7 4 3 ar 8 5 6 ar 9 27 35 ar 10 27 39 ar 11 10 35 1 12 10 25 1 13 35 28 ar 14 39 34 ar 15 55 11 1 16 45 3 1 17 22 28 2 18 3 36 ar 19 28 33 ar 20 54 11 1 21 6 48 1 22 6 37 ar 23 15 31 1 24 34 33 ar 25 34 32 ar 26 33 38 ar 27 11 32 1 28 11 53 1 29 32 30 ar 30 25 31 am 31 25 21 2 32 36 37 ar 33 36 40 ar 34 31 1 1 35 38 29 ar 36 37 17 ar 37 30 29 ar 38 30 7 ar 39 20 24 2 40 29 8 ar 41 51 7 1 42 7 18 ar 43 16 40 1 44 40 2 ar 45 8 52 1 46 8 19 ar 47 42 9 1 48 17 9 1 49 17 2 ar 50 56 12 1 51 1 24 1 52 1 9 1 53 1 41 1 54 24 26 1 55 18 19 ar 56 18 12 1 57 58 12 1 58 19 13 1 59 9 43 1 60 2 44 1 61 59 13 1 62 12 57 1 63 63 14 1 64 13 60 1 65 13 61 1 66 62 14 1 67 26 14 1 68 14 64 1