@MOLECULE 3,10-diamino-14-methyl-5,6,6a,6b,7,9-hexahydro-4h-pyrimido[4'',5'':2',3'][1,4]diazepino[6',5':3,4]pyrrolo[1,2-f]pteridine-1,12-dione 27 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.3400 2.3351 0.0689 O.2 1 UNL1 -0.2352 2 O 3.6507 2.6894 -0.0817 O.2 1 UNL1 -0.2044 3 N -1.7012 -0.3558 -0.0121 N.pl3 1 UNL1 0.1308 4 N -2.2048 -3.9115 0.0529 N.1 1 UNL1 -0.1016 5 N 1.7423 0.7487 -0.2603 N.2 1 UNL1 -0.2265 6 N 2.6549 -2.0191 -0.5005 N.2 1 UNL1 -0.2681 7 N -4.8488 -1.7646 0.4435 N.1 1 UNL1 -0.1542 8 N -4.5102 2.0158 0.0012 N.2 1 UNL1 -0.3609 9 N 4.8031 -1.3535 0.2059 N.ar 1 UNL1 -0.2391 10 N -6.8738 1.2041 -0.0953 N.1 1 UNL1 -0.2163 11 N 5.3490 1.1049 -0.2794 N.ar 1 UNL1 -0.3690 12 N 6.2069 0.7619 0.8763 N.ar 1 UNL1 -0.0059 13 C -1.1192 -1.5934 -0.0471 C.3 1 UNL1 0.0277 14 C 0.2902 -1.4044 -0.1930 C.2 1 UNL1 -0.2366 15 C -1.7476 -2.8490 0.0120 C.1 1 UNL1 0.0729 16 C 0.5406 0.0681 -0.2321 C.3 1 UNL1 0.1902 17 C -0.7027 0.6570 -0.1004 C.2 1 UNL1 -0.1740 18 C 1.4623 -2.0414 -0.2834 C.2 1 UNL1 0.4443 19 C -3.0088 -0.0090 0.1015 C.3 1 UNL1 -0.2801 20 C -4.0115 -0.9807 0.2825 C.1 1 UNL1 0.0915 21 C -1.0985 2.0912 -0.0017 C.2 1 UNL1 0.4124 22 C -3.3915 1.3905 0.0543 C.2 1 UNL1 0.3953 23 C 2.9576 0.3663 -0.1803 C.ar 1 UNL1 0.0098 24 C 3.5709 -1.0465 -0.0986 C.ar 1 UNL1 0.3340 25 C -5.7486 1.4903 -0.0450 C.1 1 UNL1 0.2327 26 C 3.9810 1.5515 -0.1156 C.ar 1 UNL1 0.4682 27 C 5.5601 -0.2213 0.3598 C.ar 1 UNL1 0.2622 @BOND 1 6 18 1 2 6 24 2 3 18 14 2 4 11 26 ar 5 11 27 ar 6 11 12 ar 7 5 16 1 8 5 23 2 9 16 14 1 10 16 17 1 11 14 13 1 12 23 26 ar 13 23 24 ar 14 26 2 2 15 17 3 1 16 17 21 2 17 24 9 ar 18 10 25 3 19 13 3 1 20 13 15 1 21 25 8 1 22 3 19 1 23 21 1 1 24 8 22 2 25 15 4 3 26 22 1 1 27 22 19 1 28 19 20 1 29 9 27 ar 30 20 7 3 31 27 12 ar