@MOLECULE benzyl (2-{[(2-amino-4-oxo-1,4-dihydro-7-pteridinyl)carbonyl]amino}ethyl)carbamate 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.9429 -0.9610 -0.4034 O.3 1 UNL1 -0.4300 2 O -2.2352 -3.8717 0.1521 O.2 1 UNL1 -0.5117 3 O 0.7914 -1.4242 -0.9919 O.2 1 UNL1 -0.5623 4 O -5.2072 2.2883 -1.4063 O.2 1 UNL1 -0.3359 5 N -0.5271 -2.7985 1.2017 N.am 1 UNL1 -0.5346 6 N 2.2025 -3.0629 -0.1746 N.am 1 UNL1 -0.5899 7 N -1.8879 -0.4009 0.8124 N.ar 1 UNL1 -0.3904 8 N -1.9723 1.9315 1.0571 N.ar 1 UNL1 -0.5190 9 N -4.1503 -0.3214 -0.8621 N.ar 1 UNL1 -0.2078 10 N -3.5819 3.2543 -0.1529 N.ar 1 UNL1 -0.6239 11 N -1.8448 4.2970 1.0172 N.pl3 1 UNL1 -0.6030 12 C 0.3219 -3.9888 1.1952 C.3 1 UNL1 -0.0960 13 C 1.1523 -4.0800 -0.1146 C.3 1 UNL1 -0.0860 14 C -2.4094 -1.5159 0.2799 C.ar 1 UNL1 0.0668 15 C -2.4998 0.7680 0.4974 C.ar 1 UNL1 0.2994 16 C -1.7245 -2.8348 0.5266 C.2 1 UNL1 0.5781 17 C -3.6365 0.8093 -0.3596 C.ar 1 UNL1 -0.1011 18 C 2.6936 0.4019 -0.7998 C.3 1 UNL1 -0.0106 19 C 3.9511 1.1131 -0.4092 C.ar 1 UNL1 -0.0393 20 C -3.5556 -1.4814 -0.5521 C.ar 1 UNL1 -0.0287 21 C 1.8665 -1.7886 -0.5674 C.2 1 UNL1 0.7136 22 C -4.2410 2.1394 -0.7144 C.ar 1 UNL1 0.5891 23 C -2.5265 3.1540 0.6142 C.ar 1 UNL1 0.5853 24 C 3.9275 2.0988 0.5779 C.ar 1 UNL1 -0.1460 25 C 5.1520 0.7719 -1.0330 C.ar 1 UNL1 -0.1275 26 C 5.1071 2.7497 0.9334 C.ar 1 UNL1 -0.1544 27 C 6.3293 1.4244 -0.6741 C.ar 1 UNL1 -0.1509 28 C 6.3069 2.4134 0.3080 C.ar 1 UNL1 -0.1390 29 H 0.9851 -3.9579 2.0865 H 1 UNL1 0.1470 30 H -0.3168 -4.9022 1.2885 H 1 UNL1 0.1762 31 H 0.4677 -3.9639 -0.9940 H 1 UNL1 0.1834 32 H 1.6210 -5.0844 -0.2017 H 1 UNL1 0.1475 33 H -0.0753 -1.9037 1.3577 H 1 UNL1 0.3293 34 H 3.0961 -3.2578 0.2450 H 1 UNL1 0.3236 35 H 1.7905 0.7684 -0.2780 H 1 UNL1 0.1447 36 H 2.5063 0.4180 -1.8916 H 1 UNL1 0.1543 37 H -3.9852 -2.4027 -0.9738 H 1 UNL1 0.2207 38 H -1.0919 1.8757 1.5589 H 1 UNL1 0.3400 39 H 2.9937 2.3596 1.0714 H 1 UNL1 0.1502 40 H 5.1660 -0.0081 -1.7936 H 1 UNL1 0.1605 41 H 5.0928 3.5198 1.7015 H 1 UNL1 0.1486 42 H 7.2668 1.1616 -1.1608 H 1 UNL1 0.1522 43 H 7.2276 2.9216 0.5884 H 1 UNL1 0.1506 44 H -2.2607 5.1773 0.7349 H 1 UNL1 0.3269 45 H -1.3981 4.3127 1.9133 H 1 UNL1 0.2999 @BOND 1 36 18 1 2 40 25 1 3 4 22 2 4 42 27 1 5 25 27 ar 6 25 19 ar 7 31 13 1 8 3 21 2 9 37 20 1 10 9 20 ar 11 9 17 ar 12 18 19 1 13 18 1 1 14 18 35 1 15 22 17 ar 16 22 10 ar 17 27 28 ar 18 21 1 1 19 21 6 am 20 20 14 ar 21 19 24 ar 22 17 15 ar 23 32 13 1 24 6 13 1 25 6 34 1 26 10 23 ar 27 13 12 1 28 2 16 2 29 14 16 1 30 14 7 ar 31 28 43 1 32 28 26 ar 33 15 7 ar 34 15 8 ar 35 16 5 am 36 24 26 ar 37 24 39 1 38 23 11 1 39 23 8 ar 40 44 11 1 41 26 41 1 42 11 45 1 43 8 38 1 44 12 5 1 45 12 30 1 46 12 29 1 47 5 33 1