@MOLECULE scopoletin 22 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0185 -0.9764 0.1019 O.2 1 UNL1 -0.3534 2 O 3.2083 0.5724 -0.3756 O.3 1 UNL1 -0.3341 3 O 2.5125 -2.0427 -0.0746 O.3 1 UNL1 -0.4278 4 O -4.1659 -0.6368 0.1942 O.2 1 UNL1 -0.4082 5 C -0.4574 0.8480 -0.1246 C.ar 1 UNL1 -0.2473 6 C -0.7558 -0.5216 -0.0034 C.ar 1 UNL1 0.3344 7 C 0.8900 1.2426 -0.2190 C.ar 1 UNL1 -0.0755 8 C 1.8775 0.2826 -0.1895 C.ar 1 UNL1 -0.0111 9 C 0.2357 -1.5143 0.0156 C.ar 1 UNL1 -0.3375 10 C 1.5535 -1.0975 -0.0820 C.ar 1 UNL1 0.3109 11 C -1.5508 1.7795 -0.1521 C.ar 1 UNL1 0.0283 12 C -2.8185 1.3308 -0.0524 C.ar 1 UNL1 -0.3607 13 C -3.1085 -0.0824 0.0863 C.ar 1 UNL1 0.5956 14 C 3.7938 1.2409 0.7401 C.3 1 UNL1 -0.2002 15 H 1.1473 2.2971 -0.3186 H 1 UNL1 0.1673 16 H -0.0263 -2.5682 0.1001 H 1 UNL1 0.2101 17 H -1.3210 2.8429 -0.2573 H 1 UNL1 0.1580 18 H -3.6874 1.9871 -0.0691 H 1 UNL1 0.1910 19 H 3.4155 -1.6304 -0.1995 H 1 UNL1 0.3448 20 H 4.8414 1.3485 0.4318 H 1 UNL1 0.1504 21 H 3.7122 0.6341 1.6465 H 1 UNL1 0.1330 22 H 3.3355 2.2232 0.8861 H 1 UNL1 0.1320 @BOND 1 2 8 1 2 2 14 1 3 15 7 1 4 17 11 1 5 7 8 ar 6 7 5 ar 7 19 3 1 8 8 10 ar 9 11 5 ar 10 11 12 ar 11 5 6 ar 12 10 3 1 13 10 9 ar 14 18 12 1 15 12 13 ar 16 6 9 ar 17 6 1 ar 18 9 16 1 19 13 1 ar 20 13 4 2 21 20 14 1 22 14 22 1 23 14 21 1