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X3H.mol2
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@<TRIPOS>MOLECULE
X3H
57 57 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C14 8.3640 0.5120 0.5940 c3 1 X3H -0.055900
2 C16 -5.4650 2.5670 1.1150 c3 1 X3H -0.090100
3 C19 1.9440 -2.5020 0.1110 c3 1 X3H 0.145900
4 C18 3.5960 1.2080 1.2720 c3 1 X3H -0.083100
5 C17 1.2220 2.0180 -1.1990 c3 1 X3H -0.095100
6 O01 -3.8960 -2.6620 1.2020 o 1 X3H -0.510000
7 O07 -0.3250 -0.3880 -2.0070 oh 1 X3H -0.658000
8 C13 7.0140 -0.1280 0.6250 c2 1 X3H -0.218200
9 C12 6.0290 0.1190 -0.2340 c2 1 X3H -0.222200
10 C15 -4.1920 1.7540 0.9190 c3 1 X3H -0.071400
11 C11 4.6790 -0.5250 -0.2070 c3 1 X3H -0.039200
12 C02 -5.3470 -1.0140 0.2730 c6 1 X3H -0.191400
13 C06 -1.5600 0.9010 -0.3490 c3 1 X3H -0.108400
14 O09 1.9540 -1.1920 0.6190 os 1 X3H -0.462000
15 O06 -2.8970 -0.9720 0.2680 os 1 X3H -0.454100
16 C01 -4.0070 -1.6220 0.5980 c 1 X3H 0.672100
17 C10 3.5370 0.4950 -0.0750 c3 1 X3H -0.064700
18 C08 0.9850 0.8000 -0.3070 c3 1 X3H -0.099700
19 C07 -0.3190 0.0640 -0.6660 c3 1 X3H 0.166300
20 C03 -5.3100 0.1360 -0.7220 c6 1 X3H -0.071400
21 C05 -2.8720 0.1820 -0.6040 c6 1 X3H 0.202300
22 C04 -4.1180 1.0420 -0.4350 c6 1 X3H -0.095700
23 C09 2.1780 -0.1700 -0.3390 c3 1 X3H 0.180300
24 H141 9.1530 -0.2340 0.4780 hc 1 X3H 0.038033
25 H142 8.4560 1.2280 -0.2240 hc 1 X3H 0.038033
26 H143 8.5730 1.0380 1.5280 hc 1 X3H 0.038033
27 H161 -5.4150 3.1390 2.0420 hc 1 X3H 0.034367
28 H162 -5.6120 3.2770 0.2980 hc 1 X3H 0.034367
29 H163 -6.3560 1.9410 1.1730 hc 1 X3H 0.034367
30 H191 1.7300 -3.1780 0.9400 h1 1 X3H 0.031033
31 H192 1.1710 -2.6480 -0.6530 h1 1 X3H 0.031033
32 H193 2.9050 -2.7940 -0.3260 h1 1 X3H 0.031033
33 H182 4.5800 1.6500 1.4300 hc 1 X3H 0.036033
34 H183 2.8650 2.0140 1.3450 hc 1 X3H 0.036033
35 H171 2.0190 2.6480 -0.8070 hc 1 X3H 0.035367
36 H172 1.5070 1.7360 -2.2160 hc 1 X3H 0.035367
37 H173 0.3360 2.6490 -1.2630 hc 1 X3H 0.035367
38 H071 -0.3590 0.3790 -2.5890 ho 1 X3H 0.432000
39 H13 6.8430 -0.8510 1.4190 ha 1 X3H 0.167000
40 H12 6.1950 0.8460 -1.0290 ha 1 X3H 0.162000
41 H151 -3.3370 2.4290 1.0030 hc 1 X3H 0.045700
42 H152 -4.0870 1.0430 1.7440 hc 1 X3H 0.045700
43 H111 4.5410 -1.0870 -1.1390 hc 1 X3H 0.047700
44 H112 4.6330 -1.2510 0.6090 hc 1 X3H 0.047700
45 H2 -6.0040 -1.8170 -0.0650 hc 1 X3H 0.076700
46 H021 -5.7630 -0.6790 1.2290 hc 1 X3H 0.076700
47 H061 -1.5060 1.2350 0.6910 hc 1 X3H 0.055200
48 H062 -1.5730 1.8050 -0.9660 hc 1 X3H 0.055200
49 H10 3.6860 1.2360 -0.8670 hc 1 X3H 0.044700
50 H08 0.8650 1.1520 0.7240 hc 1 X3H 0.067700
51 H07 -0.3650 -0.8400 -0.0550 h1 1 X3H 0.106700
52 H1 -5.2220 -0.2560 -1.7390 hc 1 X3H 0.051700
53 H031 -6.2520 0.6830 -0.6910 hc 1 X3H 0.051700
54 H05 -2.8670 -0.1990 -1.6300 h1 1 X3H 0.059700
55 H04 -4.0700 1.8070 -1.2180 hc 1 X3H 0.058700
56 H09 2.2210 -0.6090 -1.3470 h1 1 X3H 0.045700
57 H181 3.4150 0.5120 2.0930 hc 1 X3H 0.036033
@<TRIPOS>BOND
1 1 8 1
2 1 24 1
3 1 25 1
4 1 26 1
5 2 10 1
6 2 27 1
7 2 28 1
8 2 29 1
9 3 14 1
10 3 30 1
11 3 31 1
12 3 32 1
13 4 17 1
14 4 33 1
15 4 34 1
16 4 57 1
17 5 18 1
18 5 35 1
19 5 36 1
20 5 37 1
21 6 16 2
22 7 19 1
23 7 38 1
24 8 9 2
25 8 39 1
26 9 11 1
27 9 40 1
28 10 22 1
29 10 41 1
30 10 42 1
31 11 17 1
32 11 43 1
33 11 44 1
34 12 16 1
35 12 20 1
36 12 45 1
37 12 46 1
38 13 19 1
39 13 21 1
40 13 47 1
41 13 48 1
42 14 23 1
43 15 16 1
44 15 21 1
45 17 23 1
46 17 49 1
47 18 19 1
48 18 23 1
49 18 50 1
50 19 51 1
51 20 22 1
52 20 52 1
53 20 53 1
54 21 22 1
55 21 54 1
56 22 55 1
57 23 56 1
@<TRIPOS>SUBSTRUCTURE
1 X3H 1 TEMP 0 **** **** 0 ROOT