@MOLECULE nitecapone 19 20 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.1299 0.9131 0.2034 O.2 1 UNL1 -0.2601 2 O 2.4324 3.1172 0.0724 O.2 1 UNL1 -0.2473 3 O -3.0110 -0.0083 -2.3196 O.2 1 UNL1 -0.2766 4 O -4.9261 -0.3301 0.5269 O.2 1 UNL1 -0.0957 5 O 2.7707 -2.7048 0.6300 O.2 1 UNL1 -0.3806 6 O 4.0377 -1.7310 -0.8223 O.2 1 UNL1 -0.3459 7 N 3.0935 -1.7569 -0.0614 N.pl3 1 UNL1 0.6659 8 C -0.0609 0.4143 0.0946 C.2 1 UNL1 -0.0876 9 C 0.9486 -0.6005 0.0479 C.2 1 UNL1 0.1973 10 C -1.3745 0.2038 0.1155 C.1 1 UNL1 0.0840 11 C 2.2661 -0.5658 0.0266 C.2 1 UNL1 -0.2961 12 C 0.6180 1.6191 0.1084 C.3 1 UNL1 -0.0383 13 C -2.6545 -0.0004 0.0973 C.2 1 UNL1 -0.1263 14 C 2.9541 0.7686 0.1020 C.2 1 UNL1 0.3656 15 C 1.9805 2.0018 0.0876 C.2 1 UNL1 0.2845 16 C -3.4656 -0.0795 -1.2278 C.2 1 UNL1 0.3016 17 C -3.6077 -0.1851 1.1471 C.2 1 UNL1 -0.4925 18 C -4.9033 -0.2815 -0.7222 C.3 1 UNL1 0.2352 19 C -3.5461 -0.2551 2.4712 C.2 1 UNL1 0.5132 @BOND 1 3 16 2 2 16 18 1 3 16 13 1 4 6 7 2 5 18 4 1 6 7 11 1 7 7 5 2 8 11 9 2 9 11 14 1 10 9 8 1 11 2 15 2 12 15 14 1 13 15 12 1 14 8 12 1 15 8 10 2 16 13 10 2 17 13 17 1 18 14 1 2 19 4 17 1 20 17 19 2