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
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molecule cannot survive sanitization
OpenBabel 3D
9 6 0 0 0 0 0 0 0 0 1
0.0000 0.0000 -0.5000 C 0 0 0 0 0
0.0000 0.0000 1.4100 N 0 0 0 0 0
0.0000 0.0000 -2.9650 Cl 0 0 0 0 0
-1.5158 0.0000 -0.7717 C 0 0 0 0 0
0.5300 0.9180 -0.6090 H 0 0 0 0 0
0.5300 -0.9180 -0.6090 H 0 0 0 0 0
1.3400 0.0000 1.9214 C 0 0 0 0 0
-0.4680 0.8120 1.7680 H 0 0 0 0 0
-0.4690 -0.8110 1.7680 H 0 0 0 0 0
4 1 1 0 0 0
5 1 1 0 0 0
6 1 1 0 0 0
7 2 1 0 0 0
8 2 1 0 0 0
9 2 1 0 0 0
A 4
Xa
A 7
Xb
M END
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