@MOLECULE cis-isosafrole 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8542 -1.5322 0.3341 O.3 1 UNL1111111111 -0.3418 2 O 2.8388 0.4884 -0.3821 O.3 1 UNL1111111111 -0.3411 3 C 0.9032 -0.5448 0.2584 C.ar 1 UNL1111111111 0.1335 4 C 1.4927 0.6669 -0.1708 C.ar 1 UNL1111111111 0.1140 5 C -1.1995 0.5261 0.3739 C.ar 1 UNL1111111111 0.0223 6 C -0.4355 -0.6505 0.5393 C.ar 1 UNL1111111111 -0.2079 7 C 0.7600 1.8175 -0.3293 C.ar 1 UNL1111111111 -0.1764 8 C -0.6138 1.7216 -0.0416 C.ar 1 UNL1111111111 -0.1768 9 C 3.0903 -0.8994 -0.0679 C.3 1 UNL1111111111 0.1585 10 C -2.6330 0.4933 0.6695 C.2 1 UNL1111111111 -0.2113 11 C -3.5229 -0.2965 0.0573 C.2 1 UNL1111111111 -0.0895 12 C -3.2042 -1.2589 -1.0306 C.3 1 UNL1111111111 -0.4516 13 H -0.8922 -1.5759 0.8735 H 1 UNL1111111111 0.1791 14 H 1.2086 2.7501 -0.6556 H 1 UNL1111111111 0.1738 15 H -1.2343 2.6098 -0.1540 H 1 UNL1111111111 0.1628 16 H 3.4349 -1.3948 -0.9858 H 1 UNL1111111111 0.1402 17 H 3.7767 -0.9301 0.7897 H 1 UNL1111111111 0.1406 18 H -2.9431 1.1859 1.4556 H 1 UNL1111111111 0.1579 19 H -4.5771 -0.2674 0.3396 H 1 UNL1111111111 0.1384 20 H -3.1945 -2.2924 -0.6521 H 1 UNL1111111111 0.1593 21 H -3.9480 -1.2157 -1.8384 H 1 UNL1111111111 0.1524 22 H -2.2202 -1.0751 -1.4876 H 1 UNL1111111111 0.1635 @BOND 1 1 3 1 2 1 9 1 3 2 4 1 4 2 9 1 5 3 4 ar 6 3 6 ar 7 4 7 ar 8 5 6 ar 9 5 8 ar 10 5 10 1 11 6 13 1 12 7 8 ar 13 7 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 10 11 2 18 10 18 1 19 11 12 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1