@MOLECULE 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydro-8(2h)-pteridinyl)-d-ribitol 41 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.5222 1.6889 -0.1105 O.3 1 UNL1 -0.3028 2 O 3.1895 -1.3326 -0.8473 O.3 1 UNL1 -0.6315 3 O 5.3239 0.3006 -0.5132 O.3 1 UNL1 -0.5163 4 O 5.1860 0.7305 2.1562 O.3 1 UNL1 -0.3959 5 O -5.0033 0.3412 1.0802 O.2 1 UNL1 -0.2275 6 O -2.3432 3.6083 -0.5809 O.2 1 UNL1 -0.3510 7 N -0.6474 -0.6966 -0.6846 N.ar 1 UNL1 -0.4326 8 N -2.9972 -1.6150 0.5317 N.ar 1 UNL1 -0.3081 9 N -1.4459 1.4981 -0.5903 N.ar 1 UNL1 -0.6414 10 N -3.6658 1.9607 0.2529 N.ar 1 UNL1 -0.6863 11 C 1.6009 0.3033 -0.3190 C.3 1 UNL1 -0.4142 12 C 3.0306 0.0739 -0.8594 C.3 1 UNL1 0.0461 13 C 0.5640 -0.1847 -1.3549 C.3 1 UNL1 -0.1076 14 C 4.0919 0.7501 0.0288 C.3 1 UNL1 -0.1274 15 C -0.7858 -2.0270 -0.3534 C.ar 1 UNL1 0.3342 16 C -1.6524 0.2167 -0.3490 C.ar 1 UNL1 0.5460 17 C 3.9947 0.3361 1.5054 C.3 1 UNL1 -0.3622 18 C -1.9763 -2.4661 0.2441 C.ar 1 UNL1 0.2311 19 C -2.8532 -0.3392 0.2570 C.ar 1 UNL1 -0.0344 20 C 0.3285 -2.9601 -0.6527 C.3 1 UNL1 -0.9721 21 C -2.2070 -3.8943 0.6031 C.3 1 UNL1 -0.7562 22 C -3.9449 0.6221 0.5798 C.ar 1 UNL1 0.3575 23 C -2.4573 2.4340 -0.3350 C.ar 1 UNL1 0.5453 24 H 1.4562 -0.1990 0.6648 H 1 UNL1 0.3246 25 H 3.1411 0.4193 -1.9125 H 1 UNL1 0.1954 26 H 0.2810 0.6673 -2.0330 H 1 UNL1 0.1903 27 H 0.9954 -0.9690 -2.0182 H 1 UNL1 0.2289 28 H 4.0590 1.8577 -0.0926 H 1 UNL1 0.2000 29 H 3.1138 0.7740 2.0060 H 1 UNL1 0.1803 30 H 3.9916 -0.7637 1.6308 H 1 UNL1 0.2693 31 H 0.5856 2.0097 -0.2054 H 1 UNL1 0.2985 32 H 4.1502 -1.5480 -0.9119 H 1 UNL1 0.4455 33 H 0.2551 -3.9019 -0.0844 H 1 UNL1 0.2897 34 H 1.3277 -2.5447 -0.4076 H 1 UNL1 0.4197 35 H 0.3554 -3.2410 -1.7199 H 1 UNL1 0.3107 36 H 6.0128 0.2935 0.1921 H 1 UNL1 0.3835 37 H -3.2317 -4.0438 0.9966 H 1 UNL1 0.2836 38 H -1.5209 -4.2365 1.3914 H 1 UNL1 0.2603 39 H -2.1052 -4.5611 -0.2636 H 1 UNL1 0.2348 40 H -4.3866 2.6573 0.4654 H 1 UNL1 0.3799 41 H 5.2019 1.6999 2.2957 H 1 UNL1 0.3123 @BOND 1 26 13 1 2 27 13 1 3 25 12 1 4 35 20 1 5 13 7 1 6 13 11 1 7 32 2 1 8 12 2 1 9 12 11 1 10 12 14 1 11 7 15 ar 12 7 16 ar 13 20 34 1 14 20 15 1 15 20 33 1 16 9 16 ar 17 9 23 ar 18 6 23 2 19 3 14 1 20 3 36 1 21 15 18 ar 22 16 19 ar 23 23 10 ar 24 11 1 1 25 11 24 1 26 39 21 1 27 31 1 1 28 28 14 1 29 14 17 1 30 18 8 ar 31 18 21 1 32 10 40 1 33 10 22 ar 34 19 8 ar 35 19 22 ar 36 22 5 2 37 21 37 1 38 21 38 1 39 17 30 1 40 17 29 1 41 17 4 1 42 4 41 1