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Copy pathXHV.mol2
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XHV.mol2
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@<TRIPOS>MOLECULE
XHV
55 59 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -40.2280 11.6900 19.2040 c3 1 XHV 0.150100
2 C4 -41.8610 12.3850 20.8050 c6 1 XHV 0.154300
3 C5 -43.1410 13.1680 21.0300 c6 1 XHV 0.204300
4 C7 -43.8340 12.5800 18.7970 c6 1 XHV 0.204300
5 C8 -42.5470 11.7980 18.6220 c6 1 XHV 0.154300
6 C11 -47.9050 12.6420 20.1770 ca 1 XHV -0.069500
7 C12 -48.1970 13.4560 21.2660 ca 1 XHV -0.024200
8 C17 -51.6120 14.0970 21.3690 cc 1 XHV 0.371800
9 C18 -51.4360 13.8600 22.7590 ca 1 XHV -0.292900
10 C19 -52.2350 13.8200 23.9030 ca 1 XHV 0.418900
11 C21 -50.4180 13.2600 25.1990 cp 1 XHV 0.437500
12 C23 -50.0680 13.5850 22.8960 ca 1 XHV -0.007200
13 C24 -49.9340 12.9290 26.5610 cp 1 XHV -0.224500
14 C27 -49.9360 11.4140 28.4690 ca 1 XHV -0.196000
15 C30 -49.0310 13.7620 27.2420 ca 1 XHV 0.183100
16 C32 -47.7330 15.7500 27.1980 c3 1 XHV 0.146900
17 N2 -41.4810 12.3800 19.4090 n3 1 XHV -0.710600
18 N6 -44.2100 12.6490 20.2020 nh 1 XHV -0.796400
19 C9 -45.5190 12.9580 20.5320 ca 1 XHV 0.316000
20 C10 -46.5950 12.4030 19.8140 ca 1 XHV -0.165500
21 C13 -47.1560 14.0390 21.9700 ca 1 XHV -0.069500
22 C14 -45.8400 13.7940 21.6120 ca 1 XHV -0.165500
23 N15 -49.5350 13.6770 21.6530 na 1 XHV 0.178800
24 N16 -50.4760 13.9810 20.7380 nd 1 XHV -0.507100
25 N20 -51.7360 13.5330 25.0840 nb 1 XHV -0.681000
26 C22 -49.5320 13.2640 24.1430 ca 1 XHV -0.143000
27 C25 -50.3600 11.7820 27.2060 ca 1 XHV 0.238000
28 F26 -51.2120 10.9740 26.5580 f 1 XHV -0.165000
29 C28 -49.0410 12.2510 29.1130 ca 1 XHV -0.040000
30 C29 -48.5850 13.4190 28.5160 ca 1 XHV -0.224000
31 O31 -48.6640 14.8750 26.5900 os 1 XHV -0.333100
32 H1 -39.4370 12.1720 19.7800 h1 1 XHV 0.033033
33 H2 -40.2640 10.6310 19.5020 h1 1 XHV 0.033033
34 H3 -39.9460 11.7300 18.1500 h1 1 XHV 0.033033
35 H4 -41.9960 11.3600 21.1920 h1 1 XHV 0.040950
36 H5 -41.0660 12.8480 21.3950 h1 1 XHV 0.040950
37 H6 -42.9620 14.2360 20.8370 h1 1 XHV 0.046450
38 H7 -43.4080 13.0650 22.0820 h1 1 XHV 0.046450
39 H8 -43.7050 13.5910 18.3860 h1 1 XHV 0.046450
40 H9 -44.6110 12.0910 18.2160 h1 1 XHV 0.046450
41 H10 -42.7250 10.7420 18.8920 h1 1 XHV 0.040950
42 H11 -42.2700 11.8180 17.5650 h1 1 XHV 0.040950
43 H12 -48.7050 12.1770 19.6160 ha 1 XHV 0.128000
44 H13 -52.5160 14.3460 20.8350 h4 1 XHV 0.053800
45 H14 -53.2990 14.0260 23.8490 h4 1 XHV 0.024100
46 H15 -50.2920 10.5010 28.9270 ha 1 XHV 0.136000
47 H16 -47.5740 16.5620 26.4930 h1 1 XHV 0.043367
48 H17 -48.1130 16.1660 28.1340 h1 1 XHV 0.043367
49 H18 -46.7770 15.2570 27.3900 h1 1 XHV 0.043367
50 H20 -46.4150 11.7400 18.9800 ha 1 XHV 0.117500
51 H21 -47.3580 14.7100 22.7960 ha 1 XHV 0.128000
52 H22 -45.0660 14.2890 22.1800 ha 1 XHV 0.117500
53 H23 -48.4880 13.0240 24.2880 ha 1 XHV 0.137000
54 H24 -48.6880 11.9930 30.1030 ha 1 XHV 0.116000
55 H25 -47.8920 14.0490 29.0560 ha 1 XHV 0.122000
@<TRIPOS>BOND
1 1 17 1
2 1 32 1
3 1 33 1
4 1 34 1
5 2 3 1
6 2 17 1
7 2 35 1
8 2 36 1
9 3 18 1
10 3 37 1
11 3 38 1
12 4 5 1
13 4 18 1
14 4 39 1
15 4 40 1
16 5 17 1
17 5 41 1
18 5 42 1
19 6 7 ar
20 6 20 ar
21 6 43 1
22 7 21 ar
23 7 23 1
24 8 9 1
25 8 24 2
26 8 44 1
27 9 10 ar
28 9 12 ar
29 10 25 ar
30 10 45 1
31 11 13 1
32 11 25 ar
33 11 26 ar
34 12 23 1
35 12 26 ar
36 13 15 ar
37 13 27 ar
38 14 27 ar
39 14 29 ar
40 14 46 1
41 15 30 ar
42 15 31 1
43 16 31 1
44 16 47 1
45 16 48 1
46 16 49 1
47 18 19 1
48 19 20 ar
49 19 22 ar
50 20 50 1
51 21 22 ar
52 21 51 1
53 22 52 1
54 23 24 1
55 26 53 1
56 27 28 1
57 29 30 ar
58 29 54 1
59 30 55 1
@<TRIPOS>SUBSTRUCTURE
1 XHV 1 TEMP 0 **** **** 0 ROOT