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XLX.mol2
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@<TRIPOS>MOLECULE
XLX
35 34 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O13 2.0090 -0.5790 1.2390 o 1 XLX -0.608100
2 C12 2.2190 0.1290 0.2620 c 1 XLX 0.598100
3 C11 3.5170 0.8840 0.0860 c3 1 XLX -0.160400
4 N8 1.3230 0.2740 -0.7300 ns 1 XLX -0.515900
5 C7 0.0250 -0.3530 -0.7250 c3 1 XLX 0.088000
6 C6 -1.0030 0.4570 0.0560 c3 1 XLX 0.080000
7 N1 -2.2980 -0.1790 -0.0330 ns 1 XLX -0.516900
8 C2 -3.3430 0.1800 0.7310 c 1 XLX 0.593100
9 O15 -3.2490 1.0370 1.6040 o 1 XLX -0.633100
10 C3 -4.6470 -0.5270 0.4440 c3 1 XLX -0.133400
11 H1 3.5220 1.4400 -0.8550 hc 1 XLX 0.042200
12 H2 3.5770 1.6280 0.8870 hc 1 XLX 0.042200
13 H4 1.5390 0.8960 -1.4900 hn 1 XLX 0.306500
14 H5 -0.2950 -0.4610 -1.7630 h1 1 XLX 0.048200
15 H6 0.1060 -1.3570 -0.3050 h1 1 XLX 0.048200
16 H7 -0.6990 0.5250 1.1010 h1 1 XLX 0.051200
17 H8 -1.0420 1.4770 -0.3390 h1 1 XLX 0.051200
18 H9 -2.4560 -0.8320 -0.7830 hn 1 XLX 0.305500
19 H10 -4.5140 -1.3150 -0.3010 hc 1 XLX 0.058700
20 H11 -4.9760 -1.0150 1.3630 hc 1 XLX 0.058700
21 C1 -5.7190 0.4550 -0.0180 c3 1 XLX -0.203400
22 C4 -7.1150 -0.1700 -0.1980 c 1 XLX 0.717000
23 O2 -7.3680 -1.2040 0.4500 o 1 XLX -0.743000
24 O1 -7.8950 0.4370 -0.9600 o 1 XLX -0.743000
25 C9 4.7320 -0.0390 0.1550 c3 1 XLX -0.047400
26 C10 6.0350 0.7310 0.0280 c3 1 XLX -0.207400
27 C13 7.3190 -0.1190 0.0760 c 1 XLX 0.718000
28 O4 8.3900 0.5060 -0.0680 o 1 XLX -0.743500
29 O3 7.1970 -1.3470 0.2530 o 1 XLX -0.743500
30 H3 -5.8080 1.2620 0.7170 hc 1 XLX 0.029200
31 H12 -5.4130 0.9340 -0.9520 hc 1 XLX 0.029200
32 H14 4.7150 -0.5900 1.0970 hc 1 XLX 0.053200
33 H15 4.6630 -0.7860 -0.6390 hc 1 XLX 0.053200
34 H16 6.0400 1.3060 -0.9060 hc 1 XLX 0.013200
35 H17 6.0960 1.4840 0.8230 hc 1 XLX 0.013200
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 4 1
4 3 11 1
5 3 12 1
6 3 25 1
7 4 5 1
8 4 13 1
9 5 6 1
10 5 14 1
11 5 15 1
12 6 7 1
13 6 16 1
14 6 17 1
15 7 8 1
16 7 18 1
17 8 9 2
18 8 10 1
19 10 19 1
20 10 20 1
21 10 21 1
22 21 22 1
23 21 30 1
24 21 31 1
25 22 23 1
26 22 24 1
27 25 26 1
28 25 32 1
29 25 33 1
30 26 27 1
31 26 34 1
32 26 35 1
33 27 28 1
34 27 29 1
@<TRIPOS>SUBSTRUCTURE
1 XLX 1 TEMP 0 **** **** 0 ROOT