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XBR.mol2
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@<TRIPOS>MOLECULE
XBR
43 46 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -5.8750 0.4280 -0.7690 ca 1 XBR -0.153000
2 C2 -5.8440 -0.8230 -0.1330 ca 1 XBR -0.104000
3 C3 -4.6840 -1.3060 0.4470 ca 1 XBR -0.131000
4 C4 -3.5470 -0.5040 0.3760 ca 1 XBR -0.047200
5 C5 -3.5570 0.7590 -0.2610 ca 1 XBR -0.085800
6 C6 -4.7450 1.2210 -0.8370 ca 1 XBR -0.060000
7 C7 -2.2350 1.2900 -0.1380 cc 1 XBR -0.127400
8 C8 -1.5020 0.3630 0.5400 cd 1 XBR -0.055300
9 N9 -2.2840 -0.7160 0.8540 na 1 XBR -0.218700
10 C11 -0.0520 0.4800 0.8870 c6 1 XBR 0.296000
11 N12 0.5020 1.6410 0.2090 n3 1 XBR -0.736600
12 C13 -0.3700 2.8060 0.2600 c6 1 XBR 0.173800
13 C14 -1.6380 2.5880 -0.5540 c6 1 XBR -0.003200
14 C15 1.8500 1.9480 0.6790 c3 1 XBR 0.180800
15 C16 2.6760 2.6620 -0.3770 c3 1 XBR -0.206400
16 C17 4.1140 3.0080 0.0460 c 1 XBR 0.718000
17 O18 4.5250 2.5540 1.1330 o 1 XBR -0.739000
18 O19 4.7650 3.7130 -0.7530 o 1 XBR -0.739000
19 C20 0.6670 -0.7850 0.4650 ca 1 XBR -0.073300
20 C21 1.0290 -1.7450 1.3990 ca 1 XBR -0.081000
21 C22 1.6410 -2.9310 1.0090 ca 1 XBR -0.110500
22 C23 1.8910 -3.1430 -0.3360 ca 1 XBR 0.121000
23 C24 1.5420 -2.1950 -1.2890 ca 1 XBR -0.110500
24 C25 0.9300 -1.0220 -0.8820 ca 1 XBR -0.081000
25 CL 2.6570 -4.6140 -0.8410 cl 1 XBR -0.228000
26 H1 -6.8010 0.7740 -1.2110 ha 1 XBR 0.101000
27 H2 -6.7450 -1.4210 -0.0920 ha 1 XBR 0.099000
28 H6 -4.7800 2.1860 -1.3290 ha 1 XBR 0.111000
29 H3 -4.6640 -2.2700 0.9400 ha 1 XBR 0.106000
30 H9 -1.9750 -1.5470 1.3300 hn 1 XBR 0.349000
31 H141 -1.4010 2.5970 -1.6230 hc 1 XBR 0.046700
32 H142 -2.3300 3.4160 -0.3810 hc 1 XBR 0.046700
33 H11 0.0360 0.5710 1.9870 h1 1 XBR 0.036700
34 H131 -0.6410 3.0590 1.2990 h1 1 XBR 0.038700
35 H132 0.1760 3.6610 -0.1390 h1 1 XBR 0.038700
36 H151 1.8160 2.5380 1.6080 h1 1 XBR 0.040200
37 H152 2.3490 1.0130 0.9360 h1 1 XBR 0.040200
38 H161 2.7210 2.0290 -1.2700 hc 1 XBR 0.024700
39 H162 2.1850 3.5830 -0.7020 hc 1 XBR 0.024700
40 H21 0.8410 -1.5700 2.4520 ha 1 XBR 0.127500
41 H25 0.6610 -0.2740 -1.6160 ha 1 XBR 0.127500
42 H22 1.9200 -3.6700 1.7470 ha 1 XBR 0.122500
43 H24 1.7440 -2.3710 -2.3370 ha 1 XBR 0.122500
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 26 1
4 2 3 ar
5 2 27 1
6 3 4 ar
7 3 29 1
8 4 5 ar
9 4 9 1
10 5 6 ar
11 5 7 1
12 6 28 1
13 7 8 2
14 7 13 1
15 8 9 1
16 8 10 1
17 9 30 1
18 10 11 1
19 10 19 1
20 10 33 1
21 11 12 1
22 11 14 1
23 12 13 1
24 12 34 1
25 12 35 1
26 13 31 1
27 13 32 1
28 14 15 1
29 14 36 1
30 14 37 1
31 15 16 1
32 15 38 1
33 15 39 1
34 16 17 1
35 16 18 1
36 19 20 ar
37 19 24 ar
38 20 21 ar
39 20 40 1
40 21 22 ar
41 21 42 1
42 22 23 ar
43 22 25 1
44 23 24 ar
45 23 43 1
46 24 41 1
@<TRIPOS>SUBSTRUCTURE
1 XBR 1 TEMP 0 **** **** 0 ROOT