@MOLECULE 3-(2-amino-6-oxo-3H-purine-1,9-diium-5-id-7-yl)propanoic acid 25 26 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.1812 1.9734 0.7576 O.2 1 UNL1 -0.4560 2 O -4.3484 1.1469 -1.1776 O.3 1 UNL1 -0.5493 3 O -4.4936 -0.2374 0.5656 O.2 1 UNL1 -0.5158 4 N -0.3974 -1.0450 0.3762 N.ar 1 UNL1 -0.1943 5 N 3.0715 -0.7402 -0.3461 N.ar 1 UNL1 -0.4990 6 N 1.2616 -2.4411 -0.2826 N.ar 1 UNL1 -0.4238 7 N 2.3569 1.5068 0.2234 N.ar 1 UNL1 -0.6229 8 N 4.5463 1.1082 -0.4879 N.pl3 1 UNL1 -0.6019 9 C -1.7047 -0.5349 0.7574 C.3 1 UNL1 -0.0664 10 C 0.7463 -0.2690 0.2514 C.ar 1 UNL1 -0.2532 11 C 1.7670 -1.1633 -0.1521 C.ar 1 UNL1 0.2582 12 C -2.3216 0.2804 -0.3921 C.3 1 UNL1 -0.3784 13 C -0.0551 -2.3443 0.0399 C.ar 1 UNL1 0.1189 14 C 1.0111 1.1557 0.4419 C.ar 1 UNL1 0.6337 15 C 3.2738 0.6454 -0.1702 C.ar 1 UNL1 0.5848 16 C -3.8046 0.3364 -0.2370 C.2 1 UNL1 0.6530 17 H -2.3703 -1.3831 1.0533 H 1 UNL1 0.1759 18 H -1.5923 0.1179 1.6641 H 1 UNL1 0.1886 19 H -1.8861 1.3142 -0.4103 H 1 UNL1 0.2238 20 H -2.0574 -0.1404 -1.3880 H 1 UNL1 0.1957 21 H -0.7430 -3.1764 0.0432 H 1 UNL1 0.2013 22 H 3.7522 -1.3640 -0.7557 H 1 UNL1 0.3407 23 H 5.3369 0.5115 -0.3401 H 1 UNL1 0.3006 24 H 4.7127 2.0912 -0.3048 H 1 UNL1 0.3279 25 H -5.3335 1.2238 -1.1131 H 1 UNL1 0.3579 @BOND 1 20 12 1 2 2 25 1 3 2 16 1 4 22 5 1 5 8 23 1 6 8 24 1 7 8 15 1 8 19 12 1 9 12 16 1 10 12 9 1 11 5 15 ar 12 5 11 ar 13 6 11 ar 14 6 13 ar 15 16 3 2 16 15 7 ar 17 11 10 ar 18 13 21 1 19 13 4 ar 20 7 14 ar 21 10 4 ar 22 10 14 ar 23 4 9 1 24 14 1 2 25 9 17 1 26 9 18 1