@<TRIPOS>MOLECULE
85788487
28 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -2.0206     1.8332    -0.6079	S.3	1	noname	-0.0721
2	O1    -2.7774     4.7242    -3.2089	O.3	1	noname	-0.2160
3	O2    -3.8746     3.6243    -1.5782	O.2	1	noname	-0.2521
4	N1    -0.4576     0.4484     0.9285	N.2	1	noname	-0.2378
5	N2     0.2129     0.6012    -1.2625	N.3	1	noname	-0.0198
6	C1     0.6430    -0.3452     1.3191	C.3	1	noname	0.0771
7	C2     1.5538    -0.6267     0.2176	C.2	1	noname	-0.0472
8	C3     1.4051     0.3580     2.4441	C.3	1	noname	-0.0362
9	C4     0.1946    -1.6492     1.9821	C.3	1	noname	-0.0362
10	C5     1.2982    -0.1446    -1.0103	C.2	1	noname	-0.0937
11	C6    -0.6502     0.8845    -0.2736	C.2	1	noname	-0.0219
12	C7     2.2071    -0.4345    -2.0756	C.3	1	noname	-0.0295
13	C8    -1.6470     2.9760    -1.9475	C.3	1	noname	0.0866
14	C9    -2.8239     3.7909    -2.2346	C.2	1	noname	0.1402
15	H1     2.3633    -1.1747     0.3741	H	1	noname	0.0614
16	H2     2.2547    -0.2546     2.7456	H	1	noname	0.0258
17	H3     0.7417     0.5039     3.2965	H	1	noname	0.0258
18	H4     1.7619     1.3258     2.0915	H	1	noname	0.0258
19	H5     1.0706    -2.2314     2.2680	H	1	noname	0.0258
20	H6    -0.4106    -2.2239     1.2810	H	1	noname	0.0258
21	H7    -0.3957    -1.4212     2.8697	H	1	noname	0.0258
22	H8    -0.2698     0.2254    -2.0153	H	1	noname	0.1359
23	H9     1.6828    -0.9753    -2.8635	H	1	noname	0.0290
24	H10     2.6050     0.4974    -2.4773	H	1	noname	0.0290
25	H11     3.0262    -1.0465    -1.6979	H	1	noname	0.0290
26	H12    -1.3687     2.4130    -2.8384	H	1	noname	0.0492
27	H13    -0.8203     3.6227    -1.6534	H	1	noname	0.0492
28	H14    -3.5901     4.9548    -3.7057	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	11	1
2	1	13	1
3	2	14	1
4	2	28	1
5	3	14	2
6	4	6	1
7	4	11	2
8	5	10	1
9	5	11	1
10	5	22	1
11	6	7	1
12	6	8	1
13	6	9	1
14	7	10	2
15	7	15	1
16	8	16	1
17	8	17	1
18	8	18	1
19	9	19	1
20	9	20	1
21	9	21	1
22	10	12	1
23	12	23	1
24	12	24	1
25	12	25	1
26	13	14	1
27	13	26	1
28	13	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1