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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 44 0 0 1
M V30 BEGIN ATOM
M V30 1 Cl -2.139300 -2.522100 0.000000 0
M V30 2 O -4.284900 2.709000 0.000000 0
M V30 3 N -2.979400 2.127700 0.000000 0
M V30 4 N -1.122900 -0.427500 0.000000 0
M V30 5 N -0.298000 -0.427500 0.000000 0
M V30 6 N 0.784600 -4.011100 0.000000 0
M V30 7 N 1.266100 -3.347100 0.000000 0
M V30 8 N 3.126200 -0.362000 0.000000 0
M V30 9 N 3.039900 0.453400 0.000000 0
M V30 10 C -2.293600 1.183900 0.000000 0
M V30 11 C -2.422700 0.369000 0.000000 0
M V30 12 C -1.478900 1.054700 0.000000 0
M V30 13 C -1.607900 0.239800 0.000000 0
M V30 14 C -3.108500 1.312800 0.000000 0
M V30 15 C -2.164600 1.998700 0.000000 0
M V30 16 C -3.464400 2.795100 0.000000 0
M V30 17 C -1.377900 -1.212100 0.000000 0
M V30 18 C -0.710400 -1.697000 0.000000 0
M V30 19 C -0.043000 -1.212100 0.000000 0
M V30 20 C -3.128800 3.548800 0.000000 0
M V30 21 C -2.162500 -1.467100 0.000000 0
M V30 22 C -0.710400 -2.522100 0.000000 0
M V30 23 C 0.763900 -1.040600 0.000000 0
M V30 24 C -3.613700 4.216300 0.000000 0
M V30 25 C 0.004000 -2.934500 0.000000 0
M V30 26 C -1.425000 -2.934500 0.000000 0
M V30 27 C 1.018900 -0.256000 0.000000 0
M V30 28 C 1.316000 -1.653800 0.000000 0
M V30 29 C 0.004000 -3.759500 0.000000 0
M V30 30 C -1.425000 -3.759500 0.000000 0
M V30 31 C 1.825800 -0.084400 0.000000 0
M V30 32 C 0.784600 -2.683200 0.000000 0
M V30 33 C 2.122900 -1.482200 0.000000 0
M V30 34 C -0.710400 -4.172100 0.000000 0
M V30 35 C 2.377900 -0.697600 0.000000 0
M V30 36 C -2.139300 -4.172100 0.000000 0
M V30 37 C 2.237800 0.624700 0.000000 0
M V30 38 C 3.841500 -0.773300 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 26
M V30 2 2 2 16
M V30 3 1 3 14
M V30 4 1 3 15
M V30 5 1 3 16
M V30 6 1 4 5
M V30 7 1 4 13
M V30 8 1 4 17
M V30 9 2 5 19
M V30 10 1 6 7
M V30 11 1 6 29
M V30 12 2 7 32
M V30 13 1 8 9
M V30 14 1 8 35
M V30 15 1 8 38
M V30 16 2 9 37
M V30 17 1 10 11
M V30 18 1 10 12
M V30 19 1 10 14
M V30 20 1 10 15
M V30 21 1 11 13
M V30 22 1 12 13
M V30 23 1 16 20
M V30 24 2 17 18
M V30 25 1 17 21
M V30 26 1 18 19
M V30 27 1 18 22
M V30 28 1 19 23
M V30 29 2 20 24
M V30 30 1 22 25
M V30 31 2 22 26
M V30 32 2 23 27
M V30 33 1 23 28
M V30 34 2 25 29
M V30 35 1 25 32
M V30 36 1 26 30
M V30 37 1 27 31
M V30 38 2 28 33
M V30 39 1 29 34
M V30 40 2 30 34
M V30 41 1 30 36
M V30 42 2 31 35
M V30 43 1 31 37
M V30 44 1 33 35
M V30 END BOND
M V30 END CTAB
M END
|
