ALIGN 12
1 1:C1y 1:C1y
2 2:C1y 2:C1y
3 3:O2x 3:O2x
4 4:C1b 4:C1b
5 5:C1y 5:C1y
6 6:O1a 6:O1a
7 7:C1y 7:C1y #M1
8 8:O1a 8:O1a
9 9:C1y 9:C1y
10 10:O1a 10:O1a
11 11:O1a 11:O2a #R1
12 12:O1a 12:O1a
- * 21: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
C05399
ATOM 23
1 C1y C 30.7300 -20.6500
2 C1y C 30.7300 -22.0500
3 O2x O 31.9900 -19.9500
4 C1b C 29.5400 -19.9500
5 C1y C 31.9900 -22.7500
6 O1a O 29.5400 -22.7500
7 C1y C 33.1800 -20.6500
8 O1a O 28.3500 -20.6500
9 C1y C 33.1800 -22.0500
10 O1a O 31.9900 -24.1500
11 O2a O 34.4400 -19.9500
12 O1a O 34.3700 -22.7500
13 C1b C 41.6500 -19.9500
14 C1c C 40.4600 -20.6500
15 C1c C 39.2700 -19.9500
16 O1a O 40.4600 -22.0500
17 C1c C 38.0100 -20.6500
18 O1a O 39.2700 -18.5500
19 C1c C 36.8200 -19.9500
20 O1a O 38.0100 -22.0500
21 C1b C 35.6300 -20.6500
22 O1a O 36.8200 -18.5500
23 O1a O 42.8624 -20.6500
BOND 23
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 #Down
11 9 12 1 #Down
12 7 9 1
13 13 14 1
14 14 15 1
15 14 16 1 #Down
16 15 17 1
17 15 18 1 #Down
18 17 19 1
19 17 20 1 #Down
20 19 21 1
21 19 22 1 #Up
22 21 11 1
23 13 23 1
