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
|
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
-2.0711 2.1227 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 1.6770 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 1.9242 -0.7354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 2.2385 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 1.4038 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 0.0402 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 -0.9682 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -2.1199 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -2.3203 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -1.0990 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 -0.5057 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 0.9634 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 1.8778 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 3.3216 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 2.2344 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 1.9419 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 1.3080 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 0.0778 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 -0.3236 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 -1.3079 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -0.5757 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 -3.0631 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -2.0895 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 -3.1252 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -2.7260 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -0.3887 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 -1.3563 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -1.0638 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -0.6297 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 1.4712 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 1.0599 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 2 1 0
3 13 1 0
4 14 1 0
4 15 1 0
5 16 1 0
5 17 1 0
6 18 1 0
6 19 1 0
7 20 1 0
7 21 1 0
8 22 1 0
8 23 1 0
9 24 1 0
9 25 1 0
10 26 1 0
10 27 1 0
11 28 1 0
11 29 1 0
12 30 1 0
12 31 1 0
M END
|
