@MOLECULE 2-bromo-3-hydroxy-6-(hydroxymethyl)-4h-pyran-4-one 16 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -2.1624 -0.6978 0.0264 Br 1 UNL1 0.0662 2 O 0.4265 -0.9441 -0.1563 O.2 1 UNL1 -0.2288 3 O 3.7497 -1.7358 0.4352 O.3 1 UNL1 -0.4995 4 O -1.0851 2.3245 0.1480 O.3 1 UNL1 -0.4010 5 O 1.6001 2.9463 -0.0257 O.2 1 UNL1 -0.4450 6 C 1.7498 -0.6115 -0.1965 C.ar 1 UNL1 0.2165 7 C 2.2095 0.6511 -0.1433 C.ar 1 UNL1 -0.4085 8 C 2.5611 -1.8729 -0.2998 C.3 1 UNL1 -0.0301 9 C 1.2953 1.7733 -0.0501 C.ar 1 UNL1 0.4484 10 C -0.1354 1.3753 0.0160 C.ar 1 UNL1 0.0295 11 C -0.4759 0.0748 -0.0433 C.ar 1 UNL1 0.0392 12 H 3.2783 0.8760 -0.1687 H 1 UNL1 0.2172 13 H 2.9179 -2.0399 -1.3424 H 1 UNL1 0.1783 14 H 1.9942 -2.7651 0.0322 H 1 UNL1 0.1491 15 H 3.5613 -1.6780 1.3967 H 1 UNL1 0.3178 16 H -0.6468 3.2315 0.1617 H 1 UNL1 0.3505 @BOND 1 13 8 1 2 8 6 1 3 8 14 1 4 8 3 1 5 6 2 ar 6 6 7 ar 7 12 7 1 8 2 11 ar 9 7 9 ar 10 9 5 2 11 9 10 ar 12 11 10 ar 13 11 1 1 14 10 4 1 15 4 16 1 16 3 15 1