@MOLECULE 1-deoxy-1-(7-methyl-2,4-dioxo-8-thiocyanato-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)pentitol 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.5038 2.7569 0.9441 S.3 1 UNL1 0.2230 2 O 0.4895 -2.2527 -0.9664 O.3 1 UNL1 -0.5294 3 O -0.3969 -3.8891 1.1022 O.3 1 UNL1 -0.5397 4 O -2.7057 -2.9669 -1.4691 O.3 1 UNL1 -0.5748 5 O -3.8831 -4.6078 0.4001 O.3 1 UNL1 -0.5308 6 O 5.0485 1.9419 -0.9393 O.2 1 UNL1 -0.3976 7 O 4.8051 -2.3850 0.3536 O.2 1 UNL1 -0.4119 8 N 0.8869 0.0675 0.6434 N.ar 1 UNL1 -0.2915 9 N 2.2937 2.3231 -0.3480 N.ar 1 UNL1 -0.1930 10 N 2.8552 -1.1783 0.5353 N.ar 1 UNL1 -0.5671 11 N 4.9035 -0.2136 -0.3018 N.ar 1 UNL1 -0.6766 12 N -4.6925 2.4263 -1.6278 N.1 1 UNL1 -0.1935 13 C -0.5531 -1.8181 -0.1158 C.3 1 UNL1 0.0672 14 C 0.1716 -1.1442 1.0729 C.3 1 UNL1 -0.1158 15 C -1.2949 -3.0736 0.3956 C.3 1 UNL1 0.0874 16 C -1.8763 -3.8925 -0.7817 C.3 1 UNL1 0.0500 17 C 0.2185 1.2740 0.4458 C.ar 1 UNL1 0.1431 18 C 2.2384 -0.0389 0.3309 C.ar 1 UNL1 0.3833 19 C 0.9426 2.4045 -0.0293 C.ar 1 UNL1 0.0193 20 C -2.7357 -5.0617 -0.2800 C.3 1 UNL1 -0.0570 21 C 2.8963 1.1891 -0.1816 C.ar 1 UNL1 -0.0364 22 C -1.1598 1.4270 0.7129 C.ar 1 UNL1 -0.1938 23 C 0.2993 3.6449 -0.1949 C.ar 1 UNL1 -0.0935 24 C -1.0530 3.7855 0.0821 C.ar 1 UNL1 0.0215 25 C -1.7659 2.6547 0.5262 C.ar 1 UNL1 -0.0966 26 C 4.3544 1.0560 -0.5129 C.ar 1 UNL1 0.5821 27 C -1.7039 5.1091 -0.1186 C.3 1 UNL1 -0.4511 28 C 4.2068 -1.3503 0.2182 C.ar 1 UNL1 0.7192 29 C -4.1989 2.5697 -0.5915 C.1 1 UNL1 -0.0195 30 H -1.2281 -1.1272 -0.6584 H 1 UNL1 0.1444 31 H -0.5303 -0.9019 1.8988 H 1 UNL1 0.1603 32 H 0.9202 -1.8746 1.5069 H 1 UNL1 0.2269 33 H -2.0887 -2.8242 1.1356 H 1 UNL1 0.1651 34 H -1.0713 -4.2448 -1.4617 H 1 UNL1 0.1325 35 H -3.0716 -5.7113 -1.1080 H 1 UNL1 0.1199 36 H -2.2058 -5.6663 0.4852 H 1 UNL1 0.1700 37 H -1.7386 0.5661 1.0573 H 1 UNL1 0.1864 38 H 0.1605 -2.3636 -1.8821 H 1 UNL1 0.3207 39 H 0.8933 4.4943 -0.5556 H 1 UNL1 0.1955 40 H 0.4836 -3.8976 0.6490 H 1 UNL1 0.3443 41 H -3.1065 -3.3719 -2.2644 H 1 UNL1 0.3285 42 H -0.9912 5.8862 -0.4364 H 1 UNL1 0.1664 43 H -2.4840 5.0713 -0.8967 H 1 UNL1 0.1719 44 H -2.1773 5.4888 0.8016 H 1 UNL1 0.1738 45 H 5.8933 -0.3387 -0.5351 H 1 UNL1 0.3461 46 H -4.2352 -3.8054 -0.0406 H 1 UNL1 0.3207 @BOND 1 41 4 1 2 38 2 1 3 12 29 3 4 4 16 1 5 34 16 1 6 35 20 1 7 2 13 1 8 6 26 2 9 43 27 1 10 16 20 1 11 16 15 1 12 30 13 1 13 29 1 1 14 39 23 1 15 45 11 1 16 26 11 ar 17 26 21 ar 18 42 27 1 19 9 21 ar 20 9 19 ar 21 11 28 ar 22 20 5 1 23 20 36 1 24 23 19 ar 25 23 24 ar 26 21 18 ar 27 27 24 1 28 27 44 1 29 13 15 1 30 13 14 1 31 46 5 1 32 19 17 ar 33 24 25 ar 34 28 7 2 35 28 10 ar 36 18 10 ar 37 18 8 ar 38 15 3 1 39 15 33 1 40 17 8 ar 41 17 22 ar 42 25 22 ar 43 25 1 1 44 8 14 1 45 40 3 1 46 22 37 1 47 14 32 1 48 14 31 1