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28V.mol2
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@<TRIPOS>MOLECULE
28V
59 61 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 S1 -7.4940 0.3180 -0.4990 s6 1 28V 1.185100
2 O2 -8.8370 0.3750 0.0530 o 1 28V -0.524500
3 O3 -7.0910 1.2740 -1.5160 o 1 28V -0.524500
4 N4 -6.4670 0.5070 0.8000 nu 1 28V -0.868100
5 C5 -5.0660 0.4460 0.5970 ca 1 28V 0.232000
6 C6 -4.4020 1.4880 -0.0370 ca 1 28V -0.112000
7 C7 -3.0310 1.4180 -0.2210 ca 1 28V -0.090000
8 C8 -2.2840 0.3290 0.2350 ca 1 28V -0.045800
9 C9 -2.9670 -0.7010 0.8900 ca 1 28V -0.090000
10 C10 -4.3370 -0.6500 1.0580 ca 1 28V -0.112000
11 C11 -0.8410 0.3240 0.0050 ce 1 28V -0.168200
12 C12 0.0130 -0.6510 0.3380 cf 1 28V -0.135200
13 C13 1.4610 -0.5980 0.1190 ca 1 28V -0.098800
14 C14 2.1990 -1.7840 -0.0250 ca 1 28V 0.135100
15 C15 3.6020 -1.7760 -0.1040 ca 1 28V -0.073300
16 C16 4.2240 -0.5320 -0.0990 ca 1 28V -0.057000
17 C17 3.5150 0.6670 -0.0200 ca 1 28V -0.063800
18 C18 2.1370 0.6200 0.1130 ca 1 28V -0.075000
19 C19 4.1960 1.9680 -0.0850 cc 1 28V -0.095400
20 C20 5.4220 2.1950 0.6730 c 1 28V 0.536200
21 O21 5.9840 1.3800 1.3920 o 1 28V -0.540000
22 N22 5.9310 3.4620 0.5310 ns 1 28V -0.223900
23 N24 5.4570 4.4690 -0.1840 nc 1 28V -0.408300
24 C25 4.3680 4.2500 -0.8440 cd 1 28V 0.339500
25 C26 3.7020 2.9990 -0.8200 cd 1 28V -0.240600
26 C27 4.4400 -3.0600 -0.1460 c3 1 28V 0.013300
27 C28 5.9390 -2.7490 -0.2160 c3 1 28V -0.086100
28 C29 4.2120 -3.8730 1.1380 c3 1 28V -0.086100
29 C30 4.1110 -3.9190 -1.3750 c3 1 28V -0.086100
30 O31 1.5260 -2.9660 -0.0480 os 1 28V -0.367100
31 C32 0.7590 -3.2210 -1.2200 c3 1 28V 0.148900
32 C33 -7.1970 -1.3190 -1.1240 c3 1 28V -0.382100
33 H1 -6.7960 -0.0120 1.6080 hn 1 28V 0.488000
34 H2 -4.9460 2.3580 -0.3760 ha 1 28V 0.129500
35 H3 -2.5260 2.2370 -0.7180 ha 1 28V 0.120000
36 H4 -2.4330 -1.5610 1.2720 ha 1 28V 0.120000
37 H5 -4.8490 -1.4660 1.5540 ha 1 28V 0.129500
38 H6 -0.4630 1.2060 -0.5030 ha 1 28V 0.173000
39 H7 -0.3620 -1.5540 0.8100 ha 1 28V 0.187000
40 H8 5.2970 -0.4770 -0.1820 ha 1 28V 0.134000
41 H9 1.5810 1.5370 0.2640 ha 1 28V 0.116000
42 H10 6.7800 3.6750 1.0390 hn 1 28V 0.353500
43 H11 3.9870 5.0740 -1.4310 h4 1 28V 0.047800
44 H12 2.8040 2.8780 -1.4120 ha 1 28V 0.199000
45 H13 6.2910 -2.1680 0.6380 hc 1 28V 0.037811
46 H14 6.4950 -3.6880 -0.2150 hc 1 28V 0.037811
47 H15 6.2120 -2.2150 -1.1290 hc 1 28V 0.037811
48 H16 3.1840 -4.2150 1.2390 hc 1 28V 0.037811
49 H17 4.8560 -4.7550 1.1330 hc 1 28V 0.037811
50 H18 4.4660 -3.2860 2.0220 hc 1 28V 0.037811
51 H19 4.1600 -3.3330 -2.2950 hc 1 28V 0.037811
52 H20 4.8390 -4.7280 -1.4600 hc 1 28V 0.037811
53 H21 3.1280 -4.3800 -1.3170 hc 1 28V 0.037811
54 H22 -0.0510 -2.5000 -1.3500 h1 1 28V 0.038367
55 H23 1.3830 -3.2060 -2.1170 h1 1 28V 0.038367
56 H24 0.3290 -4.2130 -1.1060 h1 1 28V 0.038367
57 H25 -6.1580 -1.4070 -1.4330 h1 1 28V 0.103033
58 H26 -7.4230 -2.0440 -0.3450 h1 1 28V 0.103033
59 H27 -7.8520 -1.4740 -1.9790 h1 1 28V 0.103033
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 32 1
5 4 5 1
6 4 33 1
7 5 6 ar
8 5 10 ar
9 6 7 ar
10 6 34 1
11 7 8 ar
12 7 35 1
13 8 9 ar
14 8 11 1
15 9 10 ar
16 9 36 1
17 10 37 1
18 11 12 2
19 11 38 1
20 12 13 1
21 12 39 1
22 13 14 ar
23 13 18 ar
24 14 15 ar
25 14 30 1
26 15 16 ar
27 15 26 1
28 16 17 ar
29 16 40 1
30 17 18 ar
31 17 19 1
32 18 41 1
33 19 20 1
34 19 25 2
35 20 21 2
36 20 22 1
37 22 23 1
38 22 42 1
39 23 24 2
40 24 25 1
41 24 43 1
42 25 44 1
43 26 27 1
44 26 28 1
45 26 29 1
46 27 45 1
47 27 46 1
48 27 47 1
49 28 48 1
50 28 49 1
51 28 50 1
52 29 51 1
53 29 52 1
54 29 53 1
55 30 31 1
56 31 54 1
57 31 55 1
58 31 56 1
59 32 57 1
60 32 58 1
61 32 59 1
@<TRIPOS>SUBSTRUCTURE
1 28V 1 TEMP 0 **** **** 0 ROOT