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
|
RDKit 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 O -4.844933 1.393933 -1.470560 0
M V30 2 O 4.016507 4.226600 -0.049280 0
M V30 3 N 0.208320 1.085933 0.538347 0
M V30 4 N 0.836080 -1.313667 -0.582773 0
M V30 5 N 0.229600 3.554973 1.586667 0
M V30 6 N 4.380320 3.233720 2.316347 0
M V30 7 C 1.208293 0.064120 -0.055440 0
M V30 8 C 2.642827 0.707933 -0.009893 0
M V30 9 C -1.347733 0.841960 0.683013 0
M V30 10 C 0.967120 2.368147 0.963387 0
M V30 11 C 2.476693 2.166920 0.637280 0
M V30 12 C -2.323253 1.248333 -0.486453 0
M V30 13 C -1.923040 0.191987 1.998827 0
M V30 14 C 3.849627 -0.156333 -0.571013 0
M V30 15 C 3.527067 -1.592733 -1.131200 0
M V30 16 C 2.041200 -2.095987 -1.108053 0
M V30 17 C -3.873520 1.004733 -0.340667 0
M V30 18 C -3.473493 -0.051613 2.144613 0
M V30 19 C 3.639067 3.264707 0.918587 0
M V30 20 C -1.725360 1.947587 -1.906987 0
M V30 21 C -0.911680 -0.257693 3.275627 0
M V30 22 C -4.448827 0.354573 0.974773 0
M V30 23 C 4.778667 -2.545293 -1.736560 0
M V30 24 C 1.679813 -3.636173 -1.706880 0
M V30 25 H 4.993147 0.287747 -0.564293 0
M V30 26 H -3.941653 -0.556733 3.161573 0
M V30 27 H 0.783253 4.508653 1.904933 0
M V30 28 H -0.902160 3.563187 1.770347 0
M V30 29 H -1.157147 3.018307 -1.658347 0
M V30 30 H -2.609600 2.201080 -2.733360 0
M V30 31 H -0.929973 1.182253 -2.466800 0
M V30 32 H -0.092773 -1.108893 2.908267 0
M V30 33 H -1.551200 -0.753293 4.213067 0
M V30 34 H -0.311733 0.724733 3.727733 0
M V30 35 H -5.654133 0.158387 1.103947 0
M V30 36 H 4.881893 -3.595107 -1.090133 0
M V30 37 H 5.870293 -1.964573 -1.664133 0
M V30 38 H 4.587893 -2.812413 -2.929547 0
M V30 39 H 2.275467 -4.508653 -1.063253 0
M V30 40 H 1.980720 -3.724280 -2.903040 0
M V30 41 H 0.467600 -3.870813 -1.612613 0
M V30 42 H 4.114880 2.467453 3.127787 0
M V30 43 H 5.212667 3.984120 2.558827 0
M V30 44 H -5.870293 1.140440 -1.166107 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 17
M V30 2 1 1 44
M V30 3 2 2 19
M V30 4 1 3 7
M V30 5 1 3 9
M V30 6 1 3 10
M V30 7 1 4 7
M V30 8 2 4 16
M V30 9 1 5 10
M V30 10 1 5 27
M V30 11 1 5 28
M V30 12 1 6 19
M V30 13 1 6 42
M V30 14 1 6 43
M V30 15 2 7 8
M V30 16 1 8 11
M V30 17 1 8 14
M V30 18 1 9 12 CFG=3
M V30 19 2 9 13
M V30 20 2 10 11
M V30 21 1 11 19
M V30 22 2 12 17
M V30 23 1 12 20
M V30 24 1 13 18
M V30 25 1 13 21
M V30 26 2 14 15
M V30 27 1 14 25
M V30 28 1 15 16
M V30 29 1 15 23
M V30 30 1 16 24
M V30 31 1 17 22
M V30 32 2 18 22
M V30 33 1 18 26
M V30 34 1 20 29
M V30 35 1 20 30
M V30 36 1 20 31
M V30 37 1 21 32
M V30 38 1 21 33
M V30 39 1 21 34
M V30 40 1 22 35
M V30 41 1 23 36
M V30 42 1 23 37
M V30 43 1 23 38
M V30 44 1 24 39
M V30 45 1 24 40
M V30 46 1 24 41
M V30 END BOND
M V30 END CTAB
M END
|
