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XEL.mol2
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@<TRIPOS>MOLECULE
XEL
27 28 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 CL1 20.2040 -5.6990 40.6000 cl 1 XEL -0.208000
2 C1 20.2080 -7.2590 39.8070 ca 1 XEL 0.130000
3 C2 19.5090 -8.3140 40.3750 ca 1 XEL -0.105000
4 C3 19.5210 -9.5480 39.7370 ca 1 XEL -0.081500
5 C4 20.2210 -9.7390 38.5400 ca 1 XEL -0.116900
6 C5 20.1940 -11.0530 37.9130 ce 1 XEL 0.357800
7 N1 20.7890 -11.2910 36.8010 n2 1 XEL -0.377400
8 N2 20.7100 -12.5290 36.2960 nu 1 XEL -0.666300
9 C6 21.2900 -12.8630 35.0880 ca 1 XEL 0.361000
10 C7 21.1470 -14.1790 34.6270 ca 1 XEL -0.227000
11 C8 21.7210 -14.5210 33.4210 ca 1 XEL 0.203000
12 F1 21.5730 -15.8020 32.9890 f 1 XEL -0.185000
13 C9 22.4360 -13.6340 32.6360 ca 1 XEL -0.187000
14 C10 22.5680 -12.3310 33.1120 ca 1 XEL -0.053000
15 C11 22.0090 -11.9360 34.3190 ca 1 XEL -0.162000
16 C12 20.9180 -8.6520 37.9920 ca 1 XEL -0.081500
17 C13 20.9150 -7.4180 38.6180 ca 1 XEL -0.105000
18 H1 18.9650 -8.1760 41.2990 ha 1 XEL 0.132000
19 H2 18.9770 -10.3760 40.1750 ha 1 XEL 0.124500
20 H3 19.6370 -11.8390 38.4300 h4 1 XEL -0.013200
21 H6 20.1890 -13.2400 36.7990 hn 1 XEL 0.485000
22 H7 20.5980 -14.9160 35.1980 ha 1 XEL 0.129000
23 H8 22.8680 -13.9520 31.6980 ha 1 XEL 0.135000
24 H9 23.1200 -11.6070 32.5260 ha 1 XEL 0.118000
25 H10 22.1200 -10.9220 34.6720 ha 1 XEL 0.137000
26 H11 21.4650 -8.7800 37.0680 ha 1 XEL 0.124500
27 H12 21.4540 -6.5830 38.1920 ha 1 XEL 0.132000
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 17 ar
4 3 4 ar
5 3 18 1
6 4 5 ar
7 4 19 1
8 5 6 1
9 5 16 ar
10 6 7 2
11 6 20 1
12 7 8 1
13 8 9 1
14 8 21 1
15 9 10 ar
16 9 15 ar
17 10 11 ar
18 10 22 1
19 11 12 1
20 11 13 ar
21 13 14 ar
22 13 23 1
23 14 15 ar
24 14 24 1
25 15 25 1
26 16 17 ar
27 16 26 1
28 17 27 1
@<TRIPOS>SUBSTRUCTURE
1 XEL 1 TEMP 0 **** **** 0 ROOT