@MOLECULE thiamine monophosphate 22 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.3972 -3.1128 -0.4716 S.3 1 UNL1 -0.0750 2 P 5.3054 1.3137 0.2428 P.3 1 UNL1 0.3437 3 O 4.5105 -0.3712 -0.0428 O.3 1 UNL1 -0.1478 4 O 6.6713 0.7267 0.2140 O.3 1 UNL1 -0.1167 5 O 4.5030 1.7518 1.3540 O.3 1 UNL1 -0.2637 6 O 5.2906 1.7689 -1.1730 O.2 1 UNL1 -0.1632 7 N -1.5040 -1.4360 -0.0746 N.pl3 1 UNL1 -0.2324 8 N -5.9455 0.9192 0.5656 N.2 1 UNL1 -0.3697 9 N -4.4699 2.0612 -1.0237 N.2 1 UNL1 -0.3641 10 N -5.1648 -1.0484 1.5745 N.2 1 UNL1 -0.1812 11 C -0.3083 -0.6252 0.0362 C.2 1 UNL1 -0.5414 12 C 0.8946 -1.4156 -0.1514 C.2 1 UNL1 0.3047 13 C -2.7098 -0.9240 0.1164 C.2 1 UNL1 0.1977 14 C 2.1392 -1.0161 -0.1070 C.1 1 UNL1 -0.6155 15 C -1.3416 -2.7776 -0.3385 C.3 1 UNL1 0.3339 16 C -3.6399 -0.0024 0.0210 C.2 1 UNL1 -0.2324 17 C -0.1855 0.6967 0.2790 C.3 1 UNL1 0.6432 18 C 3.3646 -0.6704 -0.0688 C.1 1 UNL1 0.5803 19 C -4.9610 -0.0893 0.7743 C.2 1 UNL1 0.2681 20 C -3.6448 1.1592 -0.7984 C.2 1 UNL1 0.1937 21 C -5.7150 1.9229 -0.2884 C.2 1 UNL1 -0.1293 22 C -6.6516 2.9206 -0.5256 C.3 1 UNL1 0.5672 @BOND 1 6 2 2 2 9 20 2 3 9 21 1 4 20 16 1 5 22 21 1 6 1 15 1 7 1 12 1 8 15 7 1 9 21 8 2 10 12 14 1 11 12 11 2 12 14 18 3 13 7 11 1 14 7 13 1 15 18 3 1 16 3 2 1 17 16 13 2 18 16 19 1 19 11 17 1 20 4 2 1 21 2 5 1 22 8 19 1 23 19 10 2