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 6:C1y
6 6:O1a 14:O1a
7 7:C1y 1:C1y #M1
8 8:O1a 15:O1a
9 9:C1y 3:C1y
10 10:O1a 11:O1a
11 11:O1a 4:O7a #R1
12 12:O1a 7:O1a
- * 8:C7a #D1
ENTRY1
COMPOUND
C00031
ATOM 12
1 C1y C 24.2781 -16.5372
2 C1y C 24.2781 -17.9377
3 O2x O 25.4860 -15.8370
4 C1b C 23.0643 -15.8370
5 C1y C 25.4860 -18.6379
6 O1a O 23.0643 -18.6379
7 C1y C 26.7055 -16.5372
8 O1a O 22.0023 -16.7474
9 C1y C 26.7055 -17.9377
10 O1a O 25.4860 -20.0383
11 O1a O 27.9134 -15.8370
12 O1a O 27.9134 -18.6379
BOND 12
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
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
C04164
ATOM 22
1 C1y C -0.4241 1.1517
2 O2x O -1.1414 1.5655
3 C1y C -0.4241 0.3241
4 O7a O 0.2966 1.5621
5 C1y C -1.8552 1.1517
6 C1y C -1.1414 -0.0862
7 O1a O 0.2931 -0.0862
8 C7a C 1.0069 1.1483
9 C1y C -1.8552 0.3241
10 C1b C -2.5621 1.5655
11 O1a O -1.1414 -0.9103
12 C2b C 1.0035 0.3207
13 O6a O 1.7241 1.5552
14 O1a O -2.5621 -0.0862
15 O1a O -3.1931 1.0310
16 C2b C 1.7172 -0.0931
17 C8y C 1.7138 -0.9172
18 C8x C 0.9966 -1.3241
19 C8x C 2.4241 -1.3310
20 C8x C 0.9931 -2.1483
21 C8x C 2.4207 -2.1552
22 C8x C 1.7035 -2.5655
BOND 23
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1 #Up
11 8 12 1
12 8 13 2
13 9 14 1 #Down
14 10 15 1
15 12 16 2
16 16 17 1
17 17 18 2
18 17 19 1
19 18 20 1
20 19 21 2
21 20 22 2
22 6 9 1
23 21 22 1
