Tripos MOL2 Molecule File Format


Sample

 
        	1	#	 Name: benzene 
        	2	#	 Creating user name: tom 
        	3	#	 Creation time: Wed Dec 28 00:18:30 1988 
        	4 
        	5	#	 Modifying user name: tom 
        	6	#	 Modification time: Wed Dec 28 00:18:30 1988 
        	7 
        	8	@<TRIPOS>MOLECULE 
        	9	benzene 
        	10	12 12 1	 0	 0 
        	11	SMALL 
        	12	NO_CHARGES 
        	13 
        	14 
        	15	@<TRIPOS>ATOM 
        	16	1	C1	1.207	2.091	0.000	C.ar	1	BENZENE	0.000 
        	17	2	C2	2.414	1.394	0.000	C.ar	1	BENZENE	0.000 
        	18	3	C3	2.414	0.000	0.000	C.ar	1	BENZENE	0.000 
        	19	4	C4	1.207	-0.697	0.000	C.ar	1	BENZENE	0.000 
        	20	5	C5	0.000	0.000	0.000	C.ar	1	BENZENE	0.000 
        	21	6	C6	0.000	1.394	0.000	C.ar	1	BENZENE	0.000 
        	22	7	H1	1.207	3.175	0.000	H	1	BENZENE	0.000 
        	23	8	H2	3.353	1.936	0.000	H	1	BENZENE	0.000 
        	24	9	H3	3.353	-0.542	0.000	H	1	BENZENE	0.000 
        	25	10	H4	1.207	-1.781	0.000	H	1	BENZENE	0.000 
        	26	11	H5	-0.939	-0.542	0.000	H	1	BENZENE	0.000 
        	27	12	H6	-0.939	1.936	0.000	H	1	BENZENE	0.000 
        	28	@<TRIPOS>BOND 
        	29	1	1	2	ar 
        	30	2	1	6	ar 
        	31	3	2	3	ar 
        	32	4	3	4	ar 
        	33	5	4	5	ar 
        	34	6	5	6	ar 
        	35	7	1	7	1 
        	36	8	2	8	1 
        	37	9	3	9	1 
        	38	10	4	10	1 
        	39	11	5	11	1 
        	40	12	6	12	1 
        	41 @<TRIPOS>SUBSTRUCTURE 
        	42	1	BENZENE	1	PERM	0	****	****	0	ROOT