@<TRIPOS>MOLECULE
109374008
27 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -5.0258    -2.9121     1.7289	S	1	noname	-0.0689
2	O1    -5.1971    -3.4288     3.3288	O.3	1	noname	-0.1426
3	O2    -5.2359    -4.1458     0.7481	O.2	1	noname	-0.1637
4	O3    -6.1114    -1.7938     1.4140	O.2	1	noname	-0.1637
5	N1    -3.4390    -2.2567     1.5006	N.3	1	noname	0.0311
6	C1    -1.9843    -0.9613     0.0257	C.3	1	noname	-0.0351
7	C2    -1.9289    -0.2116    -1.3069	C.3	1	noname	-0.0266
8	C3    -3.3861    -1.5403     0.2273	C.3	1	noname	0.0155
9	C4    -0.5912     0.3408    -1.4993	C.2	1	noname	-0.0549
10	C5     0.3839    -0.4090    -2.1467	C.2	1	noname	-0.0572
11	C6    -0.2928     1.6166    -1.0352	C.2	1	noname	-0.0572
12	C7     1.6574     0.1170    -2.3298	C.2	1	noname	-0.0605
13	C8     0.9807     2.1426    -1.2183	C.2	1	noname	-0.0605
14	C9     1.9558     1.3928    -1.8657	C.2	1	noname	-0.0616
15	H1    -1.7548    -0.2734     0.8394	H	1	noname	0.0283
16	H2    -1.2545    -1.7710     0.0176	H	1	noname	0.0283
17	H3    -2.6587     0.5980    -1.2989	H	1	noname	0.0316
18	H4    -2.1584    -0.8996    -2.1207	H	1	noname	0.0316
19	H5    -4.1158    -0.7307     0.2353	H	1	noname	0.0443
20	H6    -3.6156    -2.2282    -0.5865	H	1	noname	0.0443
21	H7    -3.2238    -1.6117     2.2636	H	1	noname	0.1461
22	H8     0.1649    -1.3452    -2.4873	H	1	noname	0.0625
23	H9    -1.0084     2.1668    -0.5601	H	1	noname	0.0625
24	H10     2.3730    -0.4332    -2.8049	H	1	noname	0.0622
25	H11     1.1997     3.0787    -0.8777	H	1	noname	0.0622
26	H12     2.8904     1.7787    -2.0001	H	1	noname	0.0622
27	H13    -5.2555    -2.6490     3.9195	H	1	noname	0.2398
@<TRIPOS>BOND
1	1	2	1
2	1	3	2
3	1	4	2
4	1	5	1
5	2	27	1
6	5	8	1
7	5	21	1
8	6	7	1
9	6	8	1
10	6	15	1
11	6	16	1
12	7	9	1
13	7	17	1
14	7	18	1
15	8	19	1
16	8	20	1
17	9	10	2
18	9	11	1
19	10	12	1
20	10	22	1
21	11	13	2
22	11	23	1
23	12	14	2
24	12	24	1
25	13	14	1
26	13	25	1
27	14	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1