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
|
RDKit 3D
37 36 0 0 0 0 0 0 0 0999 V2000
17.4748 -1.4516 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3763 -1.7332 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0330 -0.4652 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9315 -0.6526 -2.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1920 -1.7863 -2.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5905 -0.7985 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4794 -0.9662 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1739 -1.0152 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1655 -0.1986 -2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8938 -0.2220 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0545 -1.2588 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8059 -1.2317 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -1.2153 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -1.1937 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3230 -1.1769 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 -1.1536 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -1.5433 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -1.5283 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -0.7893 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -0.7172 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -0.0329 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 0.1515 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 -0.9731 1.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3019 -2.1481 2.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 -0.6551 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 0.4447 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5494 -0.1104 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3227 0.3148 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0185 -0.2021 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2660 0.0774 -2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1425 0.9751 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8870 1.7343 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8387 2.7083 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5802 3.4678 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4618 4.3614 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0930 5.0226 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 5.9613 2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 3 0
13 14 1 0
14 15 3 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 3 0
32 33 1 0
33 34 3 0
34 35 1 0
35 36 2 0
36 37 1 0
M END000
|
