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X9Y.mol2
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@<TRIPOS>MOLECULE
X9Y
80 85 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 20.6450 6.0720 3.5720 cp 1 X9Y -0.036000
2 C2 21.9890 5.7550 3.3770 ca 1 X9Y -0.066000
3 C3 20.3180 6.9470 4.6020 ca 1 X9Y -0.093000
4 C7 17.3970 4.5600 2.3330 ca 1 X9Y 0.347900
5 C8 19.7360 5.4660 1.3110 ca 1 X9Y 0.045400
6 C9 18.6620 4.9640 0.5550 ca 1 X9Y 0.336500
7 C10 20.3170 5.6340 -0.7350 cc 1 X9Y 0.533400
8 C11 21.0550 5.9610 -1.9310 cc 1 X9Y -0.260900
9 C12 22.0070 7.0020 -2.0600 cc 1 X9Y 0.313300
10 C13 20.9900 5.3730 -3.1890 cd 1 X9Y -0.105300
11 C15 22.4800 7.9700 -1.0310 c3 1 X9Y -0.120400
12 C16 22.9970 6.2940 4.1670 ca 1 X9Y -0.071300
13 C19 24.4260 5.9230 3.8790 c3 1 X9Y -0.033100
14 C20 24.6200 8.7990 5.1280 c3 1 X9Y -0.082400
15 C21 25.2500 7.0770 3.3030 c3 1 X9Y -0.072400
16 C22 25.7150 8.0860 4.3450 c3 1 X9Y -0.069400
17 C24 22.3780 9.0690 9.2570 cc 1 X9Y 0.418500
18 C27 19.7180 12.2070 9.6570 c3 1 X9Y -0.084100
19 C30 23.5870 5.4500 -5.5690 c3 1 X9Y -0.103100
20 C31 21.7990 7.1340 -6.1650 c3 1 X9Y -0.103100
21 C32 20.2080 4.2030 -3.6700 c3 1 X9Y -0.041800
22 C4 21.3160 7.5060 5.3870 ca 1 X9Y -0.107000
23 C5 19.5990 5.5170 2.7000 cp 1 X9Y 0.058000
24 C6 18.3820 5.0450 3.1920 ca 1 X9Y -0.179000
25 N1 17.5120 4.5090 1.0080 nb 1 X9Y -0.668000
26 N2 19.0680 5.0770 -0.7450 na 1 X9Y -0.423300
27 N3 20.7450 5.8700 0.4820 nd 1 X9Y -0.577100
28 N4 22.4610 7.0480 -3.2930 nd 1 X9Y -0.530800
29 N5 21.8430 6.0670 -3.9590 na 1 X9Y 0.137800
30 C17 22.6560 7.2010 5.1790 ca 1 X9Y -0.084300
31 C18 23.7530 7.8650 5.9900 c3 1 X9Y 0.161000
32 O1 23.1230 6.9190 8.6220 o 1 X9Y -0.545100
33 N7 22.0080 10.2780 9.0210 nd 1 X9Y -0.723000
34 C25 21.5630 10.6990 10.2450 cd 1 X9Y 0.560300
35 N8 21.6650 9.7830 11.1600 nc 1 X9Y -0.364300
36 O2 22.2010 8.7050 10.5110 os 1 X9Y -0.042700
37 C26 21.0080 12.0700 10.4760 c3 1 X9Y -0.071300
38 C28 22.0350 13.1000 9.9920 c3 1 X9Y -0.084100
39 C29 20.7110 12.2930 11.9570 c3 1 X9Y -0.084100
40 H1 22.2610 5.0620 2.5910 ha 1 X9Y 0.129000
41 H2 19.2860 7.2210 4.7770 ha 1 X9Y 0.115000
42 H3 23.0050 9.5970 6.9660 hn 1 X9Y 0.341500
43 H4 16.4660 4.1910 2.7470 h4 1 X9Y 0.021100
44 H5 21.4900 5.0720 -5.7140 h1 1 X9Y 0.054700
45 H6 23.1070 8.7310 -1.4920 hc 1 X9Y 0.054700
46 H7 21.6430 8.4630 -0.5360 hc 1 X9Y 0.054700
47 H8 23.0600 7.4740 -0.2520 hc 1 X9Y 0.054700
48 H9 24.4300 5.0910 3.1710 hc 1 X9Y 0.050200
49 H10 24.9160 5.5480 4.7840 hc 1 X9Y 0.050200
50 H11 25.1020 9.5180 5.7950 hc 1 X9Y 0.049700
51 H12 23.9760 9.3730 4.4550 hc 1 X9Y 0.049700
52 H13 26.1350 6.6610 2.8150 hc 1 X9Y 0.046200
53 H14 24.6750 7.5800 2.5180 hc 1 X9Y 0.046200
54 H15 26.3780 7.5810 5.0550 hc 1 X9Y 0.041200
55 H16 26.3260 8.8460 3.8520 hc 1 X9Y 0.041200
56 H17 19.3100 13.2090 9.7890 hc 1 X9Y 0.044144
57 H18 19.9000 12.0560 8.5920 hc 1 X9Y 0.044144
58 H19 18.9620 11.4890 9.9790 hc 1 X9Y 0.044144
59 H20 23.8080 4.5380 -5.0150 hc 1 X9Y 0.051033
60 H21 23.7760 5.2570 -6.6240 hc 1 X9Y 0.051033
61 H22 24.2760 6.2290 -5.2400 hc 1 X9Y 0.051033
62 H23 20.7570 7.4220 -6.0200 hc 1 X9Y 0.051033
63 H24 22.4340 7.9690 -5.8730 hc 1 X9Y 0.051033
64 H25 21.9520 6.9490 -7.2280 hc 1 X9Y 0.051033
65 H26 19.8800 3.5900 -2.8320 hc 1 X9Y 0.055367
66 H27 19.3210 4.5080 -4.2290 hc 1 X9Y 0.055367
67 H28 20.8020 3.5570 -4.3160 hc 1 X9Y 0.055367
68 H29 21.0300 8.2030 6.1640 ha 1 X9Y 0.112000
69 H30 18.1950 5.0360 4.2570 ha 1 X9Y 0.127000
70 H31 18.4900 4.9060 -1.5540 hn 1 X9Y 0.365000
71 H33 24.3990 7.0890 6.4140 h1 1 X9Y 0.084700
72 H34 22.9730 13.0180 10.5420 hc 1 X9Y 0.044144
73 H35 22.2500 12.9870 8.9290 hc 1 X9Y 0.044144
74 H36 21.6420 14.1060 10.1480 hc 1 X9Y 0.044144
75 H37 21.6100 12.2020 12.5670 hc 1 X9Y 0.044144
76 H38 20.3150 13.2990 12.0970 hc 1 X9Y 0.044144
77 H39 19.9690 11.5890 12.3350 hc 1 X9Y 0.044144
78 N6 23.2220 8.6200 7.1060 ns 1 X9Y -0.485900
79 C23 22.9500 8.0770 8.2950 c 1 X9Y 0.535600
80 C14 22.1400 5.8780 -5.3750 c3 1 X9Y 0.105300
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 1 23 1
4 2 12 ar
5 2 40 1
6 3 22 ar
7 3 41 1
8 4 24 ar
9 4 25 ar
10 4 43 1
11 5 6 ar
12 5 23 ar
13 5 27 1
14 6 25 ar
15 6 26 1
16 7 8 1
17 7 26 1
18 7 27 2
19 8 9 1
20 8 10 2
21 9 11 1
22 9 28 2
23 10 21 1
24 10 29 1
25 11 45 1
26 11 46 1
27 11 47 1
28 12 13 1
29 12 30 ar
30 13 15 1
31 13 48 1
32 13 49 1
33 14 16 1
34 14 31 1
35 14 50 1
36 14 51 1
37 15 16 1
38 15 52 1
39 15 53 1
40 16 54 1
41 16 55 1
42 17 33 2
43 17 36 1
44 17 79 1
45 18 37 1
46 18 56 1
47 18 57 1
48 18 58 1
49 19 59 1
50 19 60 1
51 19 61 1
52 19 80 1
53 20 62 1
54 20 63 1
55 20 64 1
56 20 80 1
57 21 65 1
58 21 66 1
59 21 67 1
60 22 30 ar
61 22 68 1
62 23 24 ar
63 24 69 1
64 26 70 1
65 28 29 1
66 29 80 1
67 30 31 1
68 31 71 1
69 31 78 1
70 32 79 2
71 33 34 1
72 34 35 2
73 34 37 1
74 35 36 1
75 37 38 1
76 37 39 1
77 38 72 1
78 38 73 1
79 38 74 1
80 39 75 1
81 39 76 1
82 39 77 1
83 42 78 1
84 44 80 1
85 78 79 1
@<TRIPOS>SUBSTRUCTURE
1 X9Y 1 TEMP 0 **** **** 0 ROOT