@MOLECULE 3-(5-bromo-2,4-dioxo-3,4-dihydro-1(2h)-pyrimidinyl)-l-alanine 23 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -3.0833 -0.8695 -0.1917 Br 1 UNL1 0.0324 2 O 2.3918 0.6015 -1.4211 O.3 1 UNL1 -0.5545 3 O 1.9609 1.9909 0.9054 O.2 1 UNL1 -0.4973 4 OXT 4.5046 0.0350 -0.9350 O.2 1 UNL1 -0.4859 5 O -2.3698 2.1731 -0.4269 O.2 1 UNL1 -0.4348 6 N 0.7797 0.0250 0.9066 N.ar 1 UNL1 -0.4300 7 N 3.6355 -2.3116 0.3825 N.3 1 UNL1 -0.6222 8 N -0.2262 2.0922 0.2465 N.ar 1 UNL1 -0.6203 9 C 1.9933 -0.7283 1.2347 C.3 1 UNL1 -0.0753 10 CA 2.6652 -1.3007 -0.0467 C.3 1 UNL1 -0.0433 11 C 0.9149 1.4233 0.6818 C.ar 1 UNL1 0.7131 12 C -0.3873 -0.6485 0.6058 C.ar 1 UNL1 0.1518 13 C 3.3272 -0.1665 -0.8214 C.2 1 UNL1 0.5866 14 C -1.4797 0.0283 0.1691 C.ar 1 UNL1 -0.3234 15 C -1.4726 1.4651 -0.0455 C.ar 1 UNL1 0.6102 16 H 2.7054 -0.0661 1.7901 H 1 UNL1 0.1907 17 H 1.7456 -1.5692 1.9272 H 1 UNL1 0.1777 18 HA 1.8892 -1.7880 -0.6987 H 1 UNL1 0.1800 19 H -0.3765 -1.7382 0.7638 H 1 UNL1 0.1853 20 H1 4.4464 -1.9021 0.8304 H 1 UNL1 0.2719 21 H2 3.9500 -2.8906 -0.3823 H 1 UNL1 0.2666 22 H -0.1526 3.1054 0.1085 H 1 UNL1 0.3506 23 H 2.7624 1.4111 -1.8635 H 1 UNL1 0.3703 @BOND 1 23 2 1 2 2 13 1 3 4 13 2 4 13 10 1 5 18 10 1 6 5 15 2 7 21 7 1 8 1 14 1 9 10 7 1 10 10 9 1 11 15 14 ar 12 15 8 ar 13 22 8 1 14 14 12 ar 15 8 11 ar 16 7 20 1 17 12 19 1 18 12 6 ar 19 11 3 2 20 11 6 ar 21 6 9 1 22 9 16 1 23 9 17 1