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Copy pathXHO.mol2
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XHO.mol2
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@<TRIPOS>MOLECULE
XHO
64 66 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C10 136.3610 132.0710 137.7970 c 1 XHO 0.607100
2 C15 137.8460 136.5700 138.7800 c6 1 XHO 0.176300
3 C17 135.6390 135.9680 139.5010 c6 1 XHO 0.176300
4 C20 134.9220 138.6000 137.5880 c3 1 XHO 0.182300
5 C21 133.5650 137.9360 137.7400 c3 1 XHO 0.172600
6 C24 131.2670 136.3090 137.8930 ca 1 XHO -0.178000
7 C26 130.1010 134.3480 137.1250 ca 1 XHO -0.114000
8 C28 132.3980 134.7150 136.4650 ca 1 XHO 0.123100
9 C02 134.3230 129.6960 137.2370 ca 1 XHO -0.069300
10 C03 134.2490 130.8330 138.0520 ca 1 XHO -0.046000
11 C04 133.0210 131.4110 138.4040 ca 1 XHO -0.069300
12 C05 131.8530 130.8330 137.9130 ca 1 XHO -0.112000
13 C06 131.9050 129.7200 137.0830 ca 1 XHO -0.112000
14 C07 133.1310 129.1600 136.7500 ca 1 XHO -0.112000
15 C08 132.9620 132.6370 139.2710 c3 1 XHO -0.049800
16 C12 137.4480 132.8200 138.5610 c3 1 XHO 0.103800
17 C14 138.2270 135.1340 138.3900 c6 1 XHO 0.180800
18 C18 136.3350 134.6310 139.7790 c6 1 XHO 0.180800
19 C19 136.0260 138.1840 138.5680 c3 1 XHO 0.155800
20 C23 132.4090 135.9190 137.2050 ca 1 XHO 0.101100
21 C25 130.1130 135.5220 137.8560 ca 1 XHO -0.120000
22 C27 131.2420 133.9480 136.4270 ca 1 XHO -0.175000
23 C30 133.5580 133.2120 135.0210 c3 1 XHO 0.143900
24 N09 135.4420 131.4280 138.5590 ns 1 XHO -0.170000
25 N13 137.0960 134.2320 138.6050 n3 1 XHO -0.714600
26 N16 136.4200 136.7850 138.5660 n3 1 XHO -0.697600
27 O11 136.3170 132.1000 136.5710 o 1 XHO -0.576100
28 O22 133.5770 136.6190 137.1920 os 1 XHO -0.295100
29 O31 135.3210 138.4720 136.2230 oh 1 XHO -0.625000
30 H151 138.1320 136.7640 139.8280 h1 1 XHO 0.033950
31 H152 138.4110 137.2690 138.1630 h1 1 XHO 0.033950
32 H171 135.4940 136.5000 140.4560 h1 1 XHO 0.033950
33 H172 134.6560 135.7850 139.0720 h1 1 XHO 0.033950
34 H201 134.7320 139.6580 137.8170 h1 1 XHO 0.020700
35 H211 133.3000 137.9140 138.8000 h1 1 XHO 0.033700
36 H212 132.8130 138.5270 137.2090 h1 1 XHO 0.033700
37 H241 131.2650 137.2260 138.4640 ha 1 XHO 0.111000
38 H261 129.2130 133.7300 137.0900 ha 1 XHO 0.109000
39 H013 136.1740 129.6330 136.1480 hc 1 XHO 0.047033
40 H012 136.2840 128.9910 137.7770 hc 1 XHO 0.047033
41 H011 135.4800 128.0460 136.5110 hc 1 XHO 0.047033
42 H051 130.8990 131.2760 138.1700 ha 1 XHO 0.114000
43 H061 130.9890 129.2880 136.6990 ha 1 XHO 0.113000
44 H071 133.1710 128.2840 136.1150 ha 1 XHO 0.114000
45 H081 133.3740 132.4490 140.2660 hc 1 XHO 0.047033
46 H082 133.5400 133.4540 138.8340 hc 1 XHO 0.047033
47 H083 131.9340 132.9750 139.3840 hc 1 XHO 0.047033
48 H122 137.6120 132.3970 139.5620 h1 1 XHO 0.049200
49 H121 138.3680 132.6970 137.9910 h1 1 XHO 0.049200
50 H141 139.1060 134.8310 138.9820 h1 1 XHO 0.031700
51 H142 138.5080 135.0880 137.3350 h1 1 XHO 0.031700
52 H182 135.5800 133.8800 140.0010 h1 1 XHO 0.031700
53 H181 136.9850 134.7020 140.6660 h1 1 XHO 0.031700
54 H192 136.8990 138.7870 138.3060 h1 1 XHO 0.026200
55 H191 135.7150 138.5130 139.5740 h1 1 XHO 0.026200
56 H251 129.2350 135.8420 138.4020 ha 1 XHO 0.109000
57 H271 131.2270 133.0240 135.8700 ha 1 XHO 0.122000
58 H303 134.5570 133.1440 134.6020 h1 1 XHO 0.045033
59 H302 133.3570 132.3210 135.6170 h1 1 XHO 0.045033
60 H301 132.8200 133.2970 134.2200 h1 1 XHO 0.045033
61 H091 135.5260 131.5200 139.5600 hn 1 XHO 0.146000
62 H311 136.1280 138.9880 136.0990 ho 1 XHO 0.433000
63 C01 135.6370 129.0520 136.8990 c3 1 XHO -0.049800
64 O29 133.5580 134.3850 135.8350 os 1 XHO -0.309100
@<TRIPOS>BOND
1 1 16 1
2 1 24 1
3 1 27 2
4 2 17 1
5 2 26 1
6 2 30 1
7 2 31 1
8 3 18 1
9 3 26 1
10 3 32 1
11 3 33 1
12 4 5 1
13 4 19 1
14 4 29 1
15 4 34 1
16 5 28 1
17 5 35 1
18 5 36 1
19 6 20 ar
20 6 21 ar
21 6 37 1
22 7 21 ar
23 7 22 ar
24 7 38 1
25 8 20 ar
26 8 22 ar
27 8 64 1
28 9 10 ar
29 9 14 ar
30 9 63 1
31 10 11 ar
32 10 24 1
33 11 12 ar
34 11 15 1
35 12 13 ar
36 12 42 1
37 13 14 ar
38 13 43 1
39 14 44 1
40 15 45 1
41 15 46 1
42 15 47 1
43 16 25 1
44 16 48 1
45 16 49 1
46 17 25 1
47 17 50 1
48 17 51 1
49 18 25 1
50 18 52 1
51 18 53 1
52 19 26 1
53 19 54 1
54 19 55 1
55 20 28 1
56 21 56 1
57 22 57 1
58 23 58 1
59 23 59 1
60 23 60 1
61 23 64 1
62 24 61 1
63 29 62 1
64 39 63 1
65 40 63 1
66 41 63 1
@<TRIPOS>SUBSTRUCTURE
1 XHO 1 TEMP 0 **** **** 0 ROOT