@<TRIPOS>MOLECULE
DB04101
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     0.4301     0.2084    -3.2548	S.3	1	noname	-0.2044
2	C1    -1.1090     0.1526    -2.3889	C.2	1	noname	0.0390
3	C2     0.7091     1.9444    -3.2421	C.2	1	noname	0.0710
4	C3    -1.9075    -0.9757    -2.0476	C.2	1	noname	0.0370
5	C4    -1.3231     1.5198    -2.1332	C.2	1	noname	0.0475
6	N1    -0.3799     2.4026    -2.5805	N.2	1	noname	-0.2238
7	C5     1.8275     2.6982    -3.8012	C.3	1	noname	0.0579
8	N2    -3.0958    -0.8016    -1.3577	N.2	1	noname	-0.2072
9	C6    -1.4607    -2.2773    -2.4286	C.2	1	noname	-0.0042
10	C7    -2.5094     1.9787    -1.4164	C.3	1	noname	0.0432
11	C8    -3.9123    -1.8425    -0.9978	C.2	1	noname	0.0928
12	C9    -2.3127    -3.3435    -2.0510	C.2	1	noname	0.0167
13	N3    -3.4755    -3.0896    -1.3677	N.2	1	noname	-0.2233
14	N4    -5.0589    -1.6549    -0.3301	N.3	1	noname	0.0491
15	C10    -4.8262    -1.6990     0.9583	C.2	1	noname	0.0094
16	N5    -5.7844    -1.5433     1.7849	N.2	1	noname	-0.2100
17	O1    -6.9598    -1.3462     1.3608	O.3	1	noname	-0.2076
18	H1     2.4322     3.1057    -2.9911	H	1	noname	0.0304
19	H2     2.4400     2.0377    -4.4150	H	1	noname	0.0304
20	H3     1.4452     3.5138    -4.4150	H	1	noname	0.0304
21	H4    -0.5308    -2.4459    -2.9717	H	1	noname	0.0662
22	H5    -2.3340     1.9109    -0.3427	H	1	noname	0.0296
23	H6    -2.7188     3.0140    -1.6857	H	1	noname	0.0296
24	H7    -3.3610     1.3539    -1.6857	H	1	noname	0.0296
25	H8    -2.0691    -4.3785    -2.2908	H	1	noname	0.0841
26	H9    -5.9692    -1.5018    -0.7398	H	1	noname	0.1383
27	H10    -3.8221    -1.8675     1.3477	H	1	noname	0.1001
28	H11    -7.5563    -1.2461     2.1063	H	1	noname	0.2481
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	2	5	2
5	3	6	2
6	3	7	1
7	4	8	2
8	4	9	1
9	5	10	1
10	5	6	1
11	8	11	1
12	9	12	2
13	11	13	2
14	11	14	1
15	12	13	1
16	14	15	1
17	15	16	2
18	16	17	1
19	7	18	1
20	7	19	1
21	7	20	1
22	9	21	1
23	10	22	1
24	10	23	1
25	10	24	1
26	12	25	1
27	14	26	1
28	15	27	1
29	17	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1