ALIGN 12
1 1:C1y 5:C1y
2 2:C1y 9:C1y
3 3:O2x 2:O2x
4 4:C1b 10:C1b
5 5:C1y 7:C1y
6 6:O1a 13:O1a
7 7:C1y 1:C1y #M1
8 8:O1a 14:O1a
9 9:C1y 4:C1y
10 10:O1a 12:O1a
11 11:O1a 3:O2a #R1
12 12:O1a 8:O1a
- * 6:C1b #D1
ENTRY1
COMPOUND
C00124
ATOM 12
1 C1y C 20.9181 -13.5272
2 C1y C 20.9181 -14.9277
3 O2x O 22.1260 -12.8270
4 C1b C 19.7043 -12.8270
5 C1y C 22.1260 -15.6279
6 O1a O 19.7043 -15.6279
7 C1y C 23.3455 -13.5272
8 O1a O 18.6423 -13.7374
9 C1y C 23.3455 -14.9277
10 O1a O 22.1260 -17.0283
11 O1a O 24.5534 -12.8270
12 O1a O 24.5534 -15.6279
BOND 12
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 7 11 1 #Either
11 9 12 1 #Down
12 7 9 1
ENTRY2
COMPOUND
C05402
ATOM 23
1 C1y C -0.8517 0.3241
2 O2x O -1.5310 0.7103
3 O2a O -0.1793 0.7172
4 C1y C -0.8517 -0.4552
5 C1y C -2.2069 0.3241
6 C1b C 0.4931 1.1069
7 C1y C -1.5310 -0.8448
8 O1a O -0.1759 -0.8448
9 C1y C -2.2069 -0.4552
10 C1b C -2.8690 0.7103
11 C1y C 1.1690 0.7172
12 O1a O -1.5310 -1.6241
13 O1a O -2.8690 -0.8448
14 O1a O -3.4655 0.2103
15 C1y C 1.1690 -0.0586
16 O2x O 1.8379 1.1069
17 C1y C 1.8379 -0.4483
18 O1a O 0.4966 -0.4448
19 C1y C 2.5172 0.7207
20 C1y C 2.5172 -0.0586
21 O1a O 1.8379 -1.2276
22 O1a O 3.1966 1.1138
23 O1a O 3.1931 -0.4483
BOND 24
1 1 2 1
2 1 3 1 #Down
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 1 #Down
8 5 9 1
9 5 10 1 #Up
10 11 6 1 #Up
11 7 12 1 #Up
12 9 13 1 #Up
13 10 14 1
14 11 15 1
15 11 16 1
16 15 17 1
17 15 18 1 #Down
18 16 19 1
19 17 20 1
20 17 21 1 #Up
21 19 22 1 #Either
22 20 23 1 #Down
23 7 9 1
24 19 20 1
