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XL9.mol2
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@<TRIPOS>MOLECULE
XL9
60 63 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 5.9630 1.1570 0.4720 ca 1 XL9 0.191100
2 C2 4.5730 1.1870 0.3440 ca 1 XL9 0.049000
3 C3 3.8760 0.1210 -0.2130 cp 1 XL9 0.051000
4 C4 4.5930 -0.9850 -0.6520 ca 1 XL9 0.049000
5 C5 5.9840 -1.0400 -0.5340 ca 1 XL9 0.191100
6 C6 6.6600 0.0370 0.0300 ca 1 XL9 -0.284000
7 O1 6.5390 2.2250 1.0280 os 1 XL9 -0.319100
8 O2 6.5830 -2.1440 -0.9840 os 1 XL9 -0.319100
9 C7 7.9430 2.2210 1.2230 c3 1 XL9 0.146900
10 C8 7.9920 -2.2510 -0.8730 c3 1 XL9 0.146900
11 C9 2.4010 0.1680 -0.3330 cp 1 XL9 -0.072000
12 C10 1.6040 -0.5140 0.5480 ca 1 XL9 -0.019000
13 C11 0.2050 -0.4520 0.4250 ca 1 XL9 -0.205000
14 C12 -0.4010 0.3060 -0.6020 ca 1 XL9 0.094000
15 C13 0.4390 0.9950 -1.5050 ca 1 XL9 -0.117000
16 C14 1.7990 0.9250 -1.3650 ca 1 XL9 -0.044000
17 C15 -0.6860 -1.1270 1.2860 ca 1 XL9 0.179900
18 N1 -1.9780 -1.0630 1.1630 nb 1 XL9 -0.232000
19 C16 -2.4620 -0.2910 0.1520 ca 1 XL9 0.391900
20 N2 -1.7400 0.3760 -0.7250 nb 1 XL9 -0.261000
21 N3 -3.8040 -0.1970 0.0550 nu 1 XL9 -0.919100
22 C17 -4.7500 -0.9410 0.8450 c6 1 XL9 0.201500
23 C18 -6.0430 -0.1400 1.0360 c6 1 XL9 0.099700
24 C19 -7.0560 -1.0170 1.7770 c6 1 XL9 -0.131400
25 C20 -7.2200 -2.3640 1.0930 c6 1 XL9 0.148600
26 O3 -5.9820 -3.0360 0.9730 os 1 XL9 -0.440000
27 C21 -5.0430 -2.3080 0.2200 c6 1 XL9 0.130600
28 N4 -6.5590 0.3270 -0.2360 ns 1 XL9 -0.521900
29 C22 -6.9840 1.5900 -0.4610 c 1 XL9 0.598100
30 C23 -7.4950 1.8470 -1.8630 c3 1 XL9 -0.158400
31 C24 -8.6050 2.8850 -1.9050 c3 1 XL9 -0.079100
32 O4 -6.9330 2.4700 0.3850 o 1 XL9 -0.592100
33 CL1 3.7220 2.5770 0.9140 cl 1 XL9 -0.168500
34 CL2 3.7770 -2.3250 -1.3750 cl 1 XL9 -0.168500
35 H1 7.7360 0.0050 0.1250 ha 1 XL9 0.127000
36 H2 8.1850 3.1650 1.7030 h1 1 XL9 0.045367
37 H3 8.2580 1.4020 1.8740 h1 1 XL9 0.045367
38 H4 8.4850 2.1570 0.2770 h1 1 XL9 0.045367
39 H5 8.5040 -1.4680 -1.4370 h1 1 XL9 0.045367
40 H6 8.3190 -2.2150 0.1690 h1 1 XL9 0.045367
41 H7 8.2580 -3.2180 -1.2910 h1 1 XL9 0.045367
42 H8 2.0420 -1.1010 1.3470 ha 1 XL9 0.121000
43 H9 -0.0080 1.5750 -2.3030 ha 1 XL9 0.134000
44 H10 2.4340 1.4570 -2.0620 ha 1 XL9 0.122000
45 H11 -0.2940 -1.7380 2.0950 h4 1 XL9 0.023100
46 H12 -4.1520 0.3160 -0.7410 hn 1 XL9 0.507000
47 H13 -4.3220 -1.1040 1.8350 h1 1 XL9 0.100700
48 H14 -5.8190 0.7440 1.6330 h1 1 XL9 0.100700
49 H15 -6.7080 -1.1700 2.8020 hc 1 XL9 0.065700
50 H16 -8.0190 -0.5060 1.8360 hc 1 XL9 0.065700
51 H17 -7.8770 -3.0110 1.6760 h1 1 XL9 0.045200
52 H18 -7.6870 -2.2390 0.1040 h1 1 XL9 0.045200
53 H19 -5.3790 -2.1820 -0.8220 h1 1 XL9 0.050700
54 H20 -4.1260 -2.8990 0.1890 h1 1 XL9 0.050700
55 H21 -6.7410 -0.3530 -0.9570 hn 1 XL9 0.307500
56 H22 -6.6430 2.1920 -2.4580 hc 1 XL9 0.055700
57 H23 -7.8270 0.9150 -2.3260 hc 1 XL9 0.055700
58 H24 -9.4830 2.5540 -1.3500 hc 1 XL9 0.043700
59 H25 -8.2790 3.8350 -1.4840 hc 1 XL9 0.043700
60 H26 -8.9140 3.0650 -2.9340 hc 1 XL9 0.043700
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 7 1
4 2 3 ar
5 2 33 1
6 3 4 ar
7 3 11 1
8 4 5 ar
9 4 34 1
10 5 6 ar
11 5 8 1
12 6 35 1
13 7 9 1
14 8 10 1
15 9 36 1
16 9 37 1
17 9 38 1
18 10 39 1
19 10 40 1
20 10 41 1
21 11 12 ar
22 11 16 ar
23 12 13 ar
24 12 42 1
25 13 14 ar
26 13 17 ar
27 14 15 ar
28 14 20 ar
29 15 16 ar
30 15 43 1
31 16 44 1
32 17 18 ar
33 17 45 1
34 18 19 ar
35 19 20 ar
36 19 21 1
37 21 22 1
38 21 46 1
39 22 23 1
40 22 27 1
41 22 47 1
42 23 24 1
43 23 28 1
44 23 48 1
45 24 25 1
46 24 49 1
47 24 50 1
48 25 26 1
49 25 51 1
50 25 52 1
51 26 27 1
52 27 53 1
53 27 54 1
54 28 29 1
55 28 55 1
56 29 30 1
57 29 32 2
58 30 31 1
59 30 56 1
60 30 57 1
61 31 58 1
62 31 59 1
63 31 60 1
@<TRIPOS>SUBSTRUCTURE
1 XL9 1 TEMP 0 **** **** 0 ROOT