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X38.mol2
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@<TRIPOS>MOLECULE
X38
72 74 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C02 17.1400 9.7490 11.2840 c 1 X38 0.614600
2 C04 15.0010 8.4330 11.2780 c3 1 X38 0.034700
3 C05 15.0300 7.0630 10.5740 c 1 X38 0.583100
4 C08 13.6000 9.0670 11.4540 c3 1 X38 -0.052400
5 C09 13.3380 9.5030 12.8890 c3 1 X38 -0.215400
6 C10 13.1820 8.3600 13.9100 c 1 X38 0.709000
7 C13 15.8180 9.9140 9.4030 c 1 X38 0.590600
8 C14 17.0200 10.7750 9.2140 ca 1 X38 -0.070600
9 C15 17.8010 10.6710 10.3660 ca 1 X38 -0.254600
10 C16 19.0000 11.3840 10.5230 ca 1 X38 0.407000
11 C18 20.9180 12.0930 11.9220 c3 1 X38 0.229800
12 C19 21.5910 11.6330 13.1950 c3 1 X38 0.140600
13 C21 21.1350 11.2010 15.4750 c3 1 X38 0.122600
14 C22 20.1220 11.4310 16.5790 c3 1 X38 0.166600
15 C24 18.6410 9.7100 15.8240 c3 1 X38 0.126600
16 C25 17.1490 9.4230 15.7080 c3 1 X38 0.108000
17 C27 16.6170 7.0220 15.4830 c 1 X38 0.619700
18 C28 16.4450 5.8930 14.5040 ca 1 X38 -0.068600
19 C29 17.1220 5.8450 13.2850 ca 1 X38 -0.085000
20 C30 16.9220 4.7870 12.4110 ca 1 X38 -0.022000
21 C31 16.0360 3.7770 12.7630 ca 1 X38 -0.266500
22 C36 15.3640 3.7980 13.9810 ca 1 X38 -0.022000
23 C37 15.5790 4.8550 14.8500 ca 1 X38 -0.085000
24 C39 19.3610 12.2130 9.4270 ca 1 X38 -0.199000
25 C40 18.5760 12.2930 8.2900 ca 1 X38 -0.052000
26 C41 17.3770 11.5730 8.1520 ca 1 X38 -0.120000
27 N03 15.9470 9.3480 10.6730 n 1 X38 -0.359400
28 N06 14.1450 6.1910 11.0700 nt 1 X38 -0.601000
29 N17 19.7550 11.2700 11.6400 nu 1 X38 -0.960200
30 N26 16.9150 8.2150 14.9450 ns 1 X38 -0.487900
31 N33 14.4500 2.9780 10.7510 n8 1 X38 -1.021100
32 O01 17.5190 9.3720 12.3840 o 1 X38 -0.567000
33 O07 15.8380 6.8070 9.6820 o 1 X38 -0.665100
34 O11 13.2120 8.6820 15.1210 o 1 X38 -0.738500
35 O12 13.0080 7.1870 13.4680 o 1 X38 -0.738500
36 O20 20.7030 11.8400 14.2840 os 1 X38 -0.452000
37 O23 18.7900 11.0530 16.2550 os 1 X38 -0.447000
38 O34 15.3760 1.2850 12.4110 o 1 X38 -0.569500
39 O35 16.8470 2.3600 10.7070 o 1 X38 -0.569500
40 O38 16.4650 6.8360 16.6930 o 1 X38 -0.618100
41 O42 14.8900 9.7300 8.6450 o 1 X38 -0.480000
42 S32 15.7410 2.4450 11.6310 sy 1 X38 1.161600
43 H041 15.4030 8.2300 12.2710 h1 1 X38 0.094700
44 H082 13.5210 9.9230 10.7870 hc 1 X38 0.047700
45 H081 12.8340 8.3590 11.1430 hc 1 X38 0.047700
46 H091 14.1300 10.1690 13.2400 hc 1 X38 0.033700
47 H092 12.4120 10.0860 12.9310 hc 1 X38 0.033700
48 H182 20.6390 13.1500 12.0120 h1 1 X38 0.045700
49 H181 21.6390 12.0090 11.1060 h1 1 X38 0.045700
50 H192 21.8470 10.5690 13.1200 h1 1 X38 0.033700
51 H191 22.5170 12.2000 13.3430 h1 1 X38 0.033700
52 H211 21.2790 10.1310 15.2870 h1 1 X38 0.025200
53 H212 22.0990 11.6100 15.8080 h1 1 X38 0.025200
54 H221 20.0690 12.4940 16.8200 h1 1 X38 0.048200
55 H222 20.4670 10.8890 17.4690 h1 1 X38 0.048200
56 H241 19.1120 9.0180 16.5330 h1 1 X38 0.025200
57 H242 19.1080 9.5660 14.8440 h1 1 X38 0.025200
58 H251 16.6700 10.2550 15.1890 h1 1 X38 0.077200
59 H252 16.6930 9.3190 16.6910 h1 1 X38 0.077200
60 H291 17.8210 6.6230 13.0090 ha 1 X38 0.135500
61 H301 17.4440 4.7510 11.4660 ha 1 X38 0.133500
62 H361 14.6840 3.0000 14.2450 ha 1 X38 0.133500
63 H371 15.0680 4.8900 15.8010 ha 1 X38 0.135500
64 H391 20.2670 12.7980 9.4800 ha 1 X38 0.108000
65 H401 18.9000 12.9410 7.4850 ha 1 X38 0.106000
66 H411 16.7690 11.6500 7.2620 ha 1 X38 0.133000
67 H061 14.2180 5.2180 10.8020 hn 1 X38 0.346000
68 H062 13.6270 6.4440 11.9190 hn 1 X38 0.346000
69 H171 19.3370 10.7860 12.4220 hn 1 X38 0.527000
70 H261 16.9990 8.3150 13.9420 hn 1 X38 0.343500
71 H331 14.5480 2.7370 9.7700 hn 1 X38 0.479000
72 H1 13.5600 2.6760 11.1340 hn 1 X38 0.479000
@<TRIPOS>BOND
1 1 9 1
2 1 27 1
3 1 32 2
4 2 3 1
5 2 4 1
6 2 27 1
7 2 43 1
8 3 28 1
9 3 33 2
10 4 5 1
11 4 44 1
12 4 45 1
13 5 6 1
14 5 46 1
15 5 47 1
16 6 34 1
17 6 35 1
18 7 8 1
19 7 27 1
20 7 41 2
21 8 9 ar
22 8 26 ar
23 9 10 ar
24 10 24 ar
25 10 29 1
26 11 12 1
27 11 29 1
28 11 48 1
29 11 49 1
30 12 36 1
31 12 50 1
32 12 51 1
33 13 14 1
34 13 36 1
35 13 52 1
36 13 53 1
37 14 37 1
38 14 54 1
39 14 55 1
40 15 16 1
41 15 37 1
42 15 56 1
43 15 57 1
44 16 30 1
45 16 58 1
46 16 59 1
47 17 18 1
48 17 30 1
49 17 40 2
50 18 19 ar
51 18 23 ar
52 19 20 ar
53 19 60 1
54 20 21 ar
55 20 61 1
56 21 22 ar
57 21 42 1
58 22 23 ar
59 22 62 1
60 23 63 1
61 24 25 ar
62 24 64 1
63 25 26 ar
64 25 65 1
65 26 66 1
66 28 67 1
67 28 68 1
68 29 69 1
69 30 70 1
70 31 42 1
71 31 71 1
72 31 72 1
73 38 42 2
74 39 42 2
@<TRIPOS>SUBSTRUCTURE
1 X38 1 TEMP 0 **** **** 0 ROOT