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21V.mol2
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@<TRIPOS>MOLECULE
21V
55 57 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 OE2 -7.0300 4.2960 -0.4650 o 1 21V -0.760500
2 CD -7.3250 3.1140 -0.7420 c 1 21V 0.712000
3 OE1 -8.1920 2.7440 -1.5580 o 1 21V -0.760500
4 CG -6.5240 2.0300 0.0010 c3 1 21V -0.201400
5 CB -6.9580 0.5980 -0.2650 c3 1 21V -0.056400
6 CA -6.1960 -0.4360 0.5640 c3 1 21V -0.051300
7 CT -6.8200 -1.8450 0.3870 c 1 21V 0.719000
8 O1 -6.1860 -2.6810 -0.2780 o 1 21V -0.742000
9 O2 -7.9370 -1.9940 0.9230 o 1 21V -0.742000
10 N -4.7930 -0.4000 0.2180 ns 1 21V -0.419900
11 C -3.8600 -0.9920 0.9750 c 1 21V 0.593700
12 O -4.1070 -1.4970 2.0650 o 1 21V -0.635100
13 C11 -2.4650 -0.9840 0.4370 ca 1 21V -0.101600
14 C12 -2.0020 -0.0240 -0.4600 ca 1 21V -0.077000
15 C13 -0.6910 -0.0550 -0.9120 ca 1 21V -0.127000
16 C16 -1.5800 -1.9660 0.8780 ca 1 21V -0.077000
17 C15 -0.2770 -2.0000 0.4130 ca 1 21V -0.127000
18 C14 0.1900 -1.0470 -0.4900 ca 1 21V -0.107300
19 C10 1.6210 -1.0640 -0.9470 c3 1 21V -0.020100
20 C9 2.5240 -0.2890 0.0170 c3 1 21V -0.075400
21 C6 4.0000 -0.2920 -0.3650 c6 1 21V -0.078700
22 C7 4.6190 -1.6780 -0.2160 c6 1 21V 0.226800
23 N8 6.0160 -1.6430 -0.5910 nu 1 21V -0.838200
24 C5 4.7790 0.7100 0.4900 c6 1 21V 0.003800
25 C4A 6.2620 0.5530 0.3260 cc 1 21V -0.349400
26 C4 7.1700 1.6020 0.7060 c 1 21V 0.734700
27 O4 6.7740 2.6550 1.2140 o 1 21V -0.576100
28 C8A 6.7740 -0.5990 -0.2010 cd 1 21V 0.378000
29 N1 8.1280 -0.7110 -0.3760 na 1 21V -0.813200
30 C2 8.9510 0.3140 -0.0250 cc 1 21V 0.874100
31 N3 8.5220 1.4210 0.5000 nd 1 21V -0.769100
32 NA2 10.2600 0.1420 -0.2850 nv 1 21V -1.060200
33 H2 -5.4660 2.1620 -0.2510 hc 1 21V 0.009700
34 H3 -6.5840 2.2340 1.0760 hc 1 21V 0.009700
35 H4 -8.0180 0.4870 -0.0330 hc 1 21V 0.051200
36 H5 -6.8530 0.3590 -1.3280 hc 1 21V 0.051200
37 H6 -6.2890 -0.1600 1.6190 h1 1 21V 0.056700
38 H8 -4.5670 -0.2000 -0.7440 hn 1 21V 0.297500
39 H9 -2.6470 0.7760 -0.8010 ha 1 21V 0.134000
40 H10 -0.3500 0.7070 -1.6030 ha 1 21V 0.093500
41 H11 -1.9170 -2.7160 1.5820 ha 1 21V 0.134000
42 H12 0.3910 -2.7800 0.7600 ha 1 21V 0.093500
43 H13 1.9560 -2.1000 -1.0330 hc 1 21V 0.033200
44 H14 1.6980 -0.6260 -1.9450 hc 1 21V 0.033200
45 H15 2.1760 0.7470 0.0650 hc 1 21V 0.053700
46 H16 2.4120 -0.6940 1.0290 hc 1 21V 0.053700
47 H17 4.0950 0.0040 -1.4170 hc 1 21V 0.058700
48 H18 4.4950 -2.0210 0.8200 h1 1 21V 0.045700
49 H19 4.1260 -2.4070 -0.8580 h1 1 21V 0.045700
50 H20 4.4810 1.7240 0.2120 hc 1 21V 0.062200
51 H21 4.4870 0.5900 1.5410 hc 1 21V 0.062200
52 H24 10.6340 -0.7720 -0.4750 hn 1 21V 0.490500
53 H25 10.8980 0.8120 0.1090 hn 1 21V 0.490500
54 H26 6.4680 -2.5230 -0.7840 hn 1 21V 0.473000
55 H22 8.5110 -1.5500 -0.7860 hn 1 21V 0.488000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 4 33 1
6 4 34 1
7 5 6 1
8 5 35 1
9 5 36 1
10 6 7 1
11 6 10 1
12 6 37 1
13 7 8 1
14 7 9 1
15 10 11 1
16 10 38 1
17 11 12 2
18 11 13 1
19 13 14 ar
20 13 16 ar
21 14 15 ar
22 14 39 1
23 15 18 ar
24 15 40 1
25 16 17 ar
26 16 41 1
27 17 18 ar
28 17 42 1
29 18 19 1
30 19 20 1
31 19 43 1
32 19 44 1
33 20 21 1
34 20 45 1
35 20 46 1
36 21 22 1
37 21 24 1
38 21 47 1
39 22 23 1
40 22 48 1
41 22 49 1
42 23 28 1
43 23 54 1
44 24 25 1
45 24 50 1
46 24 51 1
47 25 26 1
48 25 28 2
49 26 27 2
50 26 31 1
51 28 29 1
52 29 30 1
53 29 55 1
54 30 31 2
55 30 32 1
56 32 52 1
57 32 53 1
@<TRIPOS>SUBSTRUCTURE
1 21V 1 TEMP 0 **** **** 0 ROOT