@MOLECULE pentoxifylline 20 19 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.1321 -2.0398 0.2281 O.2 1 UNL1 -0.4118 2 O 2.4208 -1.2192 -2.0514 O.2 1 UNL1 -0.4928 3 O -7.1599 0.9934 0.0536 O.3 1 UNL1 -0.3314 4 N 0.1016 -0.0111 0.3892 N.am 1 UNL1 -0.5237 5 N 2.0047 1.8044 -0.7204 N.1 1 UNL1 -0.5949 6 N 3.4100 -0.8469 1.3984 N.1 1 UNL1 -0.5195 7 N 4.0987 1.6406 0.2539 N.1 1 UNL1 -0.5912 8 C -1.1102 -0.1893 0.3358 C.1 1 UNL1 0.5348 9 C -2.3940 -0.1547 0.2869 C.1 1 UNL1 -0.4499 10 C -3.6663 -0.1191 0.2286 C.1 1 UNL1 0.3700 11 C 2.5259 -0.1441 0.6183 C.2 1 UNL1 -0.0372 12 C 1.2399 -0.8536 0.3909 C.2 1 UNL1 0.6488 13 C 2.8569 1.0682 0.0654 C.2 1 UNL1 0.5228 14 C 2.4517 -2.2685 -2.5031 C.2 1 UNL1 0.4931 15 C -4.9437 -0.1060 0.1652 C.1 1 UNL1 -0.3147 16 C 5.1701 2.1362 0.4115 C.1 1 UNL1 0.4213 17 C 1.2264 2.4275 -1.3761 C.1 1 UNL1 0.4531 18 C 4.1522 -1.4778 2.0727 C.1 1 UNL1 0.3599 19 C -6.2273 -0.1010 0.0985 C.3 1 UNL1 0.0362 20 C -7.6897 -0.2169 0.0219 C.3 1 UNL1 0.4269 @BOND 1 14 2 2 2 17 5 3 3 5 13 1 4 20 3 1 5 20 19 1 6 3 19 1 7 13 7 1 8 13 11 2 9 19 15 1 10 15 10 3 11 1 12 2 12 10 9 1 13 7 16 3 14 9 8 3 15 8 4 1 16 4 12 am 17 12 11 1 18 11 6 1 19 6 18 3