@MOLECULE 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2h)-yl)hexitol 51 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.3429 -1.2078 0.7348 O.3 1 UNL1 -0.5437 2 O 2.8571 1.1983 -1.4846 O.3 1 UNL1 -0.5871 3 O 3.5714 1.3892 1.1407 O.3 1 UNL1 -0.5285 4 O 5.5694 -0.7865 -0.9660 O.3 1 UNL1 -0.5592 5 O 6.3229 -0.8103 1.6602 O.3 1 UNL1 -0.5277 6 O -4.7978 -2.7432 0.9480 O.2 1 UNL1 -0.3988 7 O -1.0525 -4.7238 -0.6559 O.2 1 UNL1 -0.4236 8 N -1.0689 -0.1028 -0.6050 N.ar 1 UNL1 -0.2890 9 N -3.6808 -0.1801 0.4801 N.ar 1 UNL1 -0.1679 10 N -1.0080 -2.4326 -0.5738 N.ar 1 UNL1 -0.6330 11 N -2.9269 -3.7205 0.1431 N.ar 1 UNL1 -0.6733 12 C 1.3638 -0.0609 -0.0643 C.3 1 UNL1 0.1059 13 C 2.7789 0.0202 -0.6955 C.3 1 UNL1 0.0432 14 C 0.2895 -0.0950 -1.1744 C.3 1 UNL1 -0.1581 15 C 3.8398 0.2205 0.4049 C.3 1 UNL1 0.0947 16 C 5.2568 0.3613 -0.1969 C.3 1 UNL1 0.0434 17 C -1.7321 1.0899 -0.3117 C.ar 1 UNL1 0.1838 18 C -1.6721 -1.3209 -0.3264 C.ar 1 UNL1 0.3926 19 C -3.0475 1.0202 0.2278 C.ar 1 UNL1 -0.0276 20 C 6.3214 0.3830 0.9123 C.3 1 UNL1 -0.0210 21 C -1.1595 2.3580 -0.5429 C.ar 1 UNL1 -0.2897 22 C -3.0418 -1.2790 0.2222 C.ar 1 UNL1 -0.0713 23 C -1.8739 3.5122 -0.2687 C.ar 1 UNL1 0.1278 24 C -3.7536 2.2094 0.5216 C.ar 1 UNL1 -0.0664 25 C -3.1817 3.4391 0.2786 C.ar 1 UNL1 -0.0467 26 C -3.6957 -2.5997 0.4861 C.ar 1 UNL1 0.5892 27 C -1.2633 4.8397 -0.5531 C.3 1 UNL1 -0.4585 28 C -3.9379 4.6820 0.5931 C.3 1 UNL1 -0.4389 29 C -1.6025 -3.6869 -0.3889 C.ar 1 UNL1 0.7216 30 H 1.2015 0.7751 0.6576 H 1 UNL1 0.1707 31 H 2.9959 -0.8789 -1.3093 H 1 UNL1 0.1358 32 H 0.4214 -1.0156 -1.8054 H 1 UNL1 0.1975 33 H 0.4008 0.7734 -1.8593 H 1 UNL1 0.1578 34 H 3.7895 -0.5918 1.1731 H 1 UNL1 0.1975 35 H 5.3255 1.2687 -0.8342 H 1 UNL1 0.1279 36 H 6.0945 1.1624 1.6660 H 1 UNL1 0.1588 37 H 7.3317 0.5353 0.4929 H 1 UNL1 0.1231 38 H -0.1450 2.4410 -0.9298 H 1 UNL1 0.1780 39 H 0.8976 -1.9693 0.2880 H 1 UNL1 0.3558 40 H 2.5527 1.0453 -2.3952 H 1 UNL1 0.3227 41 H -4.7606 2.1175 0.9454 H 1 UNL1 0.1894 42 H 3.3802 2.1381 0.5364 H 1 UNL1 0.3177 43 H 5.1451 -0.7400 -1.8422 H 1 UNL1 0.3160 44 H -1.8831 5.4212 -1.2552 H 1 UNL1 0.1681 45 H -1.1684 5.4444 0.3639 H 1 UNL1 0.1722 46 H -0.2588 4.7684 -0.9939 H 1 UNL1 0.1629 47 H -4.9247 4.4799 1.0354 H 1 UNL1 0.1621 48 H -3.3947 5.3158 1.3102 H 1 UNL1 0.1616 49 H -4.1135 5.2875 -0.3090 H 1 UNL1 0.1599 50 H -3.3416 -4.6429 0.3109 H 1 UNL1 0.3473 51 H 6.3636 -1.5824 1.0539 H 1 UNL1 0.3250 @BOND 1 40 2 1 2 33 14 1 3 43 4 1 4 32 14 1 5 2 13 1 6 31 13 1 7 44 27 1 8 14 8 1 9 14 12 1 10 46 27 1 11 4 16 1 12 38 21 1 13 35 16 1 14 13 12 1 15 13 15 1 16 7 29 2 17 8 18 ar 18 8 17 ar 19 10 29 ar 20 10 18 ar 21 27 23 1 22 27 45 1 23 21 17 ar 24 21 23 ar 25 29 11 ar 26 18 22 ar 27 17 19 ar 28 49 28 1 29 23 25 ar 30 16 15 1 31 16 20 1 32 12 30 1 33 12 1 1 34 11 50 1 35 11 26 ar 36 22 9 ar 37 22 26 ar 38 19 9 ar 39 19 24 ar 40 25 24 ar 41 25 28 1 42 39 1 1 43 15 3 1 44 15 34 1 45 26 6 2 46 37 20 1 47 24 41 1 48 42 3 1 49 28 47 1 50 28 48 1 51 20 5 1 52 20 36 1 53 51 5 1