ALIGN 12
1 1:C1b 13:C1b
2 2:O1a 23:O1a
3 3:C1c 14:C1c
4 4:C1c 15:C1c
5 5:C1c 17:C1c
6 6:O1a 16:O1a
7 7:O1a 18:O1a
8 8:O1a 20:O1a
9 9:C1c 19:C1c
10 10:O1a 22:O1a
11 11:C1b 21:C1b #M1
12 12:O1a 11:O2a #R1
- * 7:C1y #D1
ENTRY1
COMPOUND
C00794
ATOM 12
1 C1b C 24.8627 -13.4739
2 O1a O 26.0752 -12.7739
3 C1c C 24.8556 -14.8739
4 C1c C 24.8486 -16.2739
5 C1c C 24.8415 -17.6739
6 O1a O 26.2556 -14.8739
7 O1a O 23.4486 -16.2739
8 O1a O 26.2415 -17.6739
9 C1c C 24.8344 -19.0739
10 O1a O 26.2344 -19.0739
11 C1b C 24.8274 -20.4739
12 O1a O 26.0362 -21.1800
BOND 11
1 1 2 1
2 4 7 1
3 3 4 1
4 5 8 1
5 5 9 1
6 4 5 1
7 9 10 1
8 1 3 1
9 9 11 1
10 3 6 1
11 11 12 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
