| KCF data |
 ALIGN 1
1 1:O0 11:O6a #R1
- * 7:C6a #D1
ENTRY1
COMPOUND C00001
ATOM 1
1 O0 O 22.1250 -16.2017
BOND 0
ENTRY2
COMPOUND C06329
ATOM 12
1 C5a C -0.2966 -0.6586
2 C2b C -1.0172 -0.2414
3 C1b C 0.4207 -0.2414
4 O5a O -0.2966 -1.4897
5 C2c C -1.0172 0.5862
6 C6a C 1.1345 -0.6517
7 C6a C -0.2966 1.0000
8 X Cl -1.7345 1.0000
9 O6a O 1.8483 -0.2379
10 O6a O 1.1379 -1.4759
11 O6a O -0.2966 1.8276
12 O6a O 0.4172 0.5862
BOND 11
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 3 6 1
6 5 7 1
7 5 8 1
8 6 9 1
9 6 10 2
10 7 11 1
11 7 12 2
|
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