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21X.mol2
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@<TRIPOS>MOLECULE
21X
36 38 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -4.2890 0.4200 0.6830 ca 1 21X -0.100500
2 C5 -5.1130 -0.4610 -1.3780 ca 1 21X -0.100500
3 C2 -3.0820 -0.2280 0.4780 ca 1 21X -0.102500
4 C4 -3.9010 -1.1070 -1.5870 ca 1 21X -0.102500
5 C14 1.1180 1.4680 0.3560 cc 1 21X -0.247000
6 C17 2.8960 -0.0020 0.3440 cd 1 21X -0.207600
7 C13 1.4800 0.1610 0.2710 cd 1 21X -0.101600
8 C6 -5.3240 0.3170 -0.2450 ca 1 21X -0.084300
9 C3 -2.8710 -1.0020 -0.6610 ca 1 21X -0.112300
10 C16 3.5600 1.2020 0.4910 cc 1 21X 0.058400
11 C21 5.5830 0.2880 0.4890 cd 1 21X 0.505800
12 C18 3.6840 -1.2020 0.1910 c 1 21X 0.594600
13 C11 0.4780 -0.9460 0.2610 c 1 21X 0.636700
14 C7 -6.6270 1.0500 -0.0490 c3 1 21X 0.197100
15 C9 -1.5670 -1.7290 -0.8740 c3 1 21X 0.146300
16 N22 4.8970 1.3790 0.5740 nc 1 21X -0.601100
17 N20 5.0440 -0.9360 0.3150 ns 1 21X -0.420400
18 N8 -7.0130 1.1110 1.3500 n8 1 21X -1.000200
19 N10 -0.4210 -0.8600 -0.7310 ns 1 21X -0.501900
20 O19 3.2800 -2.3250 -0.0370 o 1 21X -0.505000
21 O12 0.4850 -1.8090 1.1230 o 1 21X -0.569100
22 S15 2.4610 2.5270 0.5410 ss 1 21X 0.289000
23 H1 -4.4370 1.0080 1.5800 ha 1 21X 0.120000
24 H2 -5.9040 -0.5660 -2.1120 ha 1 21X 0.120000
25 H3 -2.2990 -0.1310 1.2210 ha 1 21X 0.115000
26 H4 -3.7620 -1.7050 -2.4810 ha 1 21X 0.115000
27 H6 6.6620 0.3220 0.5520 h5 1 21X 0.050800
28 H7 -6.5040 2.0780 -0.4040 h1 1 21X 0.034700
29 H8 -7.3850 0.5970 -0.7030 h1 1 21X 0.034700
30 H9 -1.4640 -2.5420 -0.1550 h1 1 21X 0.067200
31 H10 -1.5530 -2.1820 -1.8670 h1 1 21X 0.067200
32 H11 5.6760 -1.7220 0.2330 hn 1 21X 0.332500
33 H12 -7.8310 1.6990 1.4470 hn 1 21X 0.397500
34 H13 -7.2890 0.1900 1.6660 hn 1 21X 0.397500
35 H15 -0.3130 -0.1230 -1.4110 hn 1 21X 0.316500
36 H5 0.1170 1.8720 0.3550 h4 1 21X 0.160000
@<TRIPOS>BOND
1 1 3 ar
2 1 8 ar
3 1 23 1
4 2 4 ar
5 2 8 ar
6 2 24 1
7 3 9 ar
8 3 25 1
9 4 9 ar
10 4 26 1
11 5 7 2
12 5 22 1
13 5 36 1
14 6 7 1
15 6 10 2
16 6 12 1
17 7 13 1
18 8 14 1
19 9 15 1
20 10 16 1
21 10 22 1
22 11 16 2
23 11 17 1
24 11 27 1
25 12 17 1
26 12 20 2
27 13 19 1
28 13 21 2
29 14 18 1
30 14 28 1
31 14 29 1
32 15 19 1
33 15 30 1
34 15 31 1
35 17 32 1
36 18 33 1
37 18 34 1
38 19 35 1
@<TRIPOS>SUBSTRUCTURE
1 21X 1 TEMP 0 **** **** 0 ROOT