@MOLECULE 1-(beta,gamma-epoxypropyl)-8-bromotheobromine 18 19 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 4.1517 -0.3362 -0.0133 Br 1 UNL1 0.1449 2 O -7.0182 -1.3081 -0.0249 O.3 1 UNL1 -0.2032 3 O -1.5617 -2.0201 0.0265 O.2 1 UNL1 -0.3365 4 O -2.8049 2.4056 -0.0087 O.2 1 UNL1 -0.3522 5 N -2.1986 0.1846 0.0076 N.ar 1 UNL1 -0.4357 6 N -0.5391 2.0341 0.0096 N.ar 1 UNL1 -0.4708 7 N 1.3741 -1.0490 0.0134 N.ar 1 UNL1 -0.3467 8 N 1.8168 1.2159 0.0014 N.ar 1 UNL1 -0.3693 9 C -4.6675 -0.5561 -0.0082 C.1 1 UNL1 -0.2540 10 C -3.4844 -0.1734 -0.0005 C.3 1 UNL1 0.1497 11 C -5.9120 -0.9523 -0.0173 C.1 1 UNL1 0.3558 12 C 0.1333 -0.3406 0.0156 C.ar 1 UNL1 -0.2344 13 C -1.2066 -0.8778 0.0183 C.ar 1 UNL1 0.5925 14 C -1.9281 1.5906 0.0017 C.ar 1 UNL1 0.6528 15 C 0.4244 1.0204 0.0096 C.ar 1 UNL1 0.2999 16 C -0.2436 3.3492 0.0168 C.3 1 UNL1 0.2986 17 C 2.3468 -0.0001 0.0025 C.ar 1 UNL1 0.2277 18 C 1.5550 -2.3765 0.0222 C.3 1 UNL1 0.2811 @BOND 1 2 11 1 2 11 9 3 3 1 17 1 4 4 14 2 5 9 10 1 6 10 5 1 7 8 17 ar 8 8 15 ar 9 14 5 ar 10 14 6 ar 11 17 7 ar 12 5 13 ar 13 15 6 ar 14 15 12 ar 15 6 16 1 16 7 12 ar 17 7 18 1 18 12 13 ar 19 13 3 2