@MOLECULE xanthotoxol 21 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.9615 -1.0332 0.0020 O.2 1 UNL1 -0.1465 2 O 1.8330 -0.8956 0.0278 O.2 1 UNL1 -0.3779 3 O -0.4507 -2.4340 0.0198 O.3 1 UNL1 -0.4046 4 O 4.0030 -0.8839 -0.0629 O.2 1 UNL1 -0.4077 5 C -1.8416 0.9820 -0.0063 C.ar 1 UNL1 -0.0616 6 C 0.5410 1.1582 0.0100 C.ar 1 UNL1 -0.1432 7 C -1.7192 -0.4381 0.0045 C.ar 1 UNL1 0.0863 8 C 0.6416 -0.2465 0.0137 C.ar 1 UNL1 0.1519 9 C -0.7126 1.7822 -0.0016 C.ar 1 UNL1 -0.1127 10 C -0.4908 -1.0838 0.0138 C.ar 1 UNL1 0.1441 11 C -3.2681 1.2355 -0.0267 C.ar 1 UNL1 -0.2535 12 C 1.7730 1.9118 0.0253 C.ar 1 UNL1 0.0085 13 C -3.8748 0.0176 -0.0211 C.ar 1 UNL1 0.0305 14 C 2.9593 1.2753 0.0182 C.ar 1 UNL1 -0.3341 15 C 3.0387 -0.1745 -0.0121 C.ar 1 UNL1 0.6049 16 H -0.7954 2.8652 -0.0001 H 1 UNL1 0.1660 17 H -3.7142 2.2074 -0.0504 H 1 UNL1 0.1773 18 H 1.7020 3.0020 0.0476 H 1 UNL1 0.1618 19 H -4.8848 -0.3297 -0.0322 H 1 UNL1 0.1759 20 H 3.9165 1.7953 0.0227 H 1 UNL1 0.1912 21 H 0.4970 -2.7561 0.0141 H 1 UNL1 0.3435 @BOND 1 4 15 2 2 17 11 1 3 19 13 1 4 11 13 ar 5 11 5 ar 6 13 1 ar 7 15 14 ar 8 15 2 ar 9 5 9 ar 10 5 7 ar 11 9 16 1 12 9 6 ar 13 1 7 ar 14 7 10 ar 15 6 8 ar 16 6 12 ar 17 8 10 ar 18 8 2 ar 19 10 3 1 20 21 3 1 21 14 20 1 22 14 12 ar 23 12 18 1