@MOLECULE 6-hydroxyniacin 15 15 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6816 1.1000 0.0034 O.3 1 UNL1 -0.5540 2 O 3.4021 -0.0178 0.0015 O.2 1 UNL1 -0.4832 3 O -2.7429 -1.1281 -0.0019 O.2 1 UNL1 -0.5279 4 N 1.4674 -1.1538 0.0007 N.ar 1 UNL1 -0.4760 5 C -0.6271 -0.0176 -0.0011 C.ar 1 UNL1 -0.3385 6 C 0.1086 -1.1896 0.0004 C.ar 1 UNL1 0.1860 7 C 0.0398 1.2433 -0.0022 C.ar 1 UNL1 0.0584 8 C 1.3969 1.2936 -0.0018 C.ar 1 UNL1 -0.3639 9 C 2.1986 0.0924 -0.0001 C.ar 1 UNL1 0.5856 10 C -2.0788 -0.1193 -0.0002 C.2 1 UNL1 0.6698 11 H -0.3854 -2.1771 0.0013 H 1 UNL1 0.1878 12 H -0.5675 2.1561 -0.0034 H 1 UNL1 0.1780 13 H 2.0147 -2.0133 0.0019 H 1 UNL1 0.3261 14 H 1.9515 2.2309 -0.0028 H 1 UNL1 0.1932 15 H -3.6702 1.0389 0.0046 H 1 UNL1 0.3586 @BOND 1 12 7 1 2 14 8 1 3 7 8 ar 4 7 5 ar 5 3 10 2 6 8 9 ar 7 5 10 1 8 5 6 ar 9 10 1 1 10 9 4 ar 11 9 2 2 12 6 4 ar 13 6 11 1 14 4 13 1 15 1 15 1