-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX59.mol2
109 lines (107 loc) · 5.19 KB
/
X59.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
@<TRIPOS>MOLECULE
X59
48 50 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O1 47.5110 -0.6630 37.8000 o 1 X59 -0.714500
2 C2 47.0170 -1.5620 38.5060 c 1 X59 0.711600
3 C3 46.0960 -2.5520 37.7970 ca 1 X59 -0.106600
4 C4 45.4860 -3.5930 38.4930 ca 1 X59 -0.102500
5 C5 44.6440 -4.4890 37.8530 ca 1 X59 -0.105500
6 C6 45.8380 -2.4390 36.4320 ca 1 X59 -0.102500
7 C7 45.0010 -3.3320 35.7860 ca 1 X59 -0.105500
8 C8 44.3850 -4.3700 36.4870 cp 1 X59 -0.203500
9 C9 43.4920 -5.3080 35.7830 cp 1 X59 0.451500
10 C10 42.4580 -5.9730 36.4250 ca 1 X59 0.220900
11 N11 41.6620 -6.8110 35.7590 nb 1 X59 -0.613000
12 C12 41.8750 -6.9870 34.4800 ca 1 X59 0.201900
13 C13 42.9150 -6.3010 33.8090 ca 1 X59 0.578900
14 N14 43.0740 -6.5160 32.4740 nu 1 X59 -0.933900
15 C15 44.0230 -6.0420 31.5760 ca 1 X59 0.335000
16 C16 43.8900 -6.4870 30.2440 ca 1 X59 0.024100
17 C17 44.8050 -6.0720 29.2940 ca 1 X59 -0.131000
18 C18 45.8460 -5.2150 29.6310 ca 1 X59 -0.162000
19 C19 45.9830 -4.7710 30.9380 ca 1 X59 0.160100
20 O20 47.0430 -3.9710 31.1950 os 1 X59 -0.365100
21 C21 47.0950 -3.1920 32.3920 c3 1 X59 0.176300
22 C22 48.5100 -2.6580 32.4910 c3 1 X59 -0.108600
23 C23 46.0700 -2.0720 32.3620 c3 1 X59 -0.108600
24 C24 45.0690 -5.1850 31.9080 ca 1 X59 -0.200000
25 O25 42.8390 -7.3080 30.0050 os 1 X59 -0.368100
26 C26 42.6810 -7.8410 28.7090 c3 1 X59 0.159900
27 N27 43.7020 -5.4780 34.4750 nb 1 X59 -0.727000
28 O28 47.1880 -1.7420 39.7270 o 1 X59 -0.714500
29 H1 45.6800 -3.7090 39.5510 ha 1 X59 0.129000
30 H2 44.2070 -5.2990 38.4240 ha 1 X59 0.095500
31 H3 46.2980 -1.6370 35.8690 ha 1 X59 0.129000
32 H4 44.8060 -3.2160 34.7280 ha 1 X59 0.095500
33 H5 42.2460 -5.8240 37.4760 h4 1 X59 0.034100
34 H6 41.2270 -7.6740 33.9430 h4 1 X59 0.014100
35 H7 42.4090 -7.1580 32.0690 hn 1 X59 0.509000
36 H8 44.7210 -6.4040 28.2680 ha 1 X59 0.108000
37 H9 46.5510 -4.8990 28.8730 ha 1 X59 0.121000
38 H10 46.9110 -3.8360 33.2600 h1 1 X59 0.061700
39 H11 48.6200 -2.0800 33.4080 hc 1 X59 0.047200
40 H12 49.2400 -3.4670 32.5150 hc 1 X59 0.047200
41 H13 48.7440 -2.0020 31.6510 hc 1 X59 0.047200
42 H14 46.1490 -1.4720 33.2700 hc 1 X59 0.047200
43 H15 46.2430 -1.4130 31.5090 hc 1 X59 0.047200
44 H16 45.0470 -2.4450 32.3040 hc 1 X59 0.047200
45 H17 45.1550 -4.8590 32.9310 ha 1 X59 0.170000
46 H18 41.8070 -8.4870 28.7430 h1 1 X59 0.033700
47 H19 42.5120 -7.0590 27.9640 h1 1 X59 0.033700
48 H20 43.5480 -8.4350 28.4050 h1 1 X59 0.033700
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 28 1
4 3 4 ar
5 3 6 ar
6 4 5 ar
7 4 29 1
8 5 8 ar
9 5 30 1
10 6 7 ar
11 6 31 1
12 7 8 ar
13 7 32 1
14 8 9 1
15 9 10 ar
16 9 27 ar
17 10 11 ar
18 10 33 1
19 11 12 ar
20 12 13 ar
21 12 34 1
22 13 14 1
23 13 27 ar
24 14 15 1
25 14 35 1
26 15 16 ar
27 15 24 ar
28 16 17 ar
29 16 25 1
30 17 18 ar
31 17 36 1
32 18 19 ar
33 18 37 1
34 19 20 1
35 19 24 ar
36 20 21 1
37 21 22 1
38 21 23 1
39 21 38 1
40 22 39 1
41 22 40 1
42 22 41 1
43 23 42 1
44 23 43 1
45 23 44 1
46 24 45 1
47 25 26 1
48 26 46 1
49 26 47 1
50 26 48 1
@<TRIPOS>SUBSTRUCTURE
1 X59 1 TEMP 0 **** **** 0 ROOT