@MOLECULE psoralen 20 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.9532 1.2967 -0.0003 O.2 1 UNL1 -0.2030 2 O 1.8080 1.0711 -0.0001 O.2 1 UNL1 -0.3576 3 O 3.9846 1.0214 0.0007 O.2 1 UNL1 -0.4040 4 C -1.8892 -0.7416 0.0003 C.ar 1 UNL1 -0.1437 5 C 0.4903 -0.9533 0.0001 C.ar 1 UNL1 -0.2324 6 C -1.7234 0.6795 -0.0002 C.ar 1 UNL1 0.2238 7 C 0.6080 0.4569 -0.0007 C.ar 1 UNL1 0.3236 8 C -0.7768 -1.5563 0.0002 C.ar 1 UNL1 -0.0277 9 C -0.5011 1.3168 -0.0000 C.ar 1 UNL1 -0.3117 10 C -3.3228 -0.9627 0.0002 C.ar 1 UNL1 -0.2318 11 C 1.7022 -1.7304 -0.0004 C.ar 1 UNL1 0.0191 12 C -3.8998 0.2670 0.0003 C.ar 1 UNL1 0.0286 13 C 2.9016 -1.1173 -0.0004 C.ar 1 UNL1 -0.3506 14 C 3.0054 0.3304 0.0001 C.ar 1 UNL1 0.5963 15 H -0.8753 -2.6411 0.0004 H 1 UNL1 0.1618 16 H -0.3848 2.3973 -0.0003 H 1 UNL1 0.2053 17 H -3.7891 -1.9265 0.0010 H 1 UNL1 0.1770 18 H 1.6120 -2.8195 -0.0006 H 1 UNL1 0.1594 19 H -4.8983 0.6451 -0.0001 H 1 UNL1 0.1760 20 H 3.8474 -1.6574 -0.0008 H 1 UNL1 0.1916 @BOND 1 20 13 1 2 7 2 ar 3 7 9 ar 4 7 5 ar 5 18 11 1 6 11 13 ar 7 11 5 ar 8 13 14 ar 9 1 6 ar 10 1 12 ar 11 16 9 1 12 6 9 ar 13 6 4 ar 14 19 12 1 15 2 14 ar 16 5 8 ar 17 14 3 2 18 10 4 ar 19 10 12 ar 20 10 17 1 21 8 4 ar 22 8 15 1