ALIGN 20
1 1:O6a 1:O6a
2 2:C6a 2:C6a
3 3:C1c 3:C1c
4 4:C1b 4:C1b
5 5:C1b 5:C1b
6 6:C5a 6:C5a
7 7:N1b 7:N1b
8 8:C1c 8:C1c
9 9:C5a 9:C5a
10 10:N1b 10:N1b
11 11:C1b 11:C1b
12 12:C6a 12:C6a
13 13:O6a 20:O6a
14 14:O6a 14:O6a
15 15:N1a 15:N1a
16 16:O5a 16:O5a
17 17:C1b 17:C1b #M1
18 18:S1a 18:S2a #R1
19 19:O5a 19:O5a
20 20:O6a 13:O6a
- * 21:R #D1
ENTRY1
COMPOUND
C00051
ATOM 20
1 O6a O 24.0100 -16.3100
2 C6a C 25.2000 -15.6100
3 C1c C 26.4600 -16.3100
4 C1b C 27.6500 -15.6100
5 C1b C 28.8400 -16.3100
6 C5a C 30.1000 -15.6100
7 N1b N 31.2900 -16.3100
8 C1c C 32.4800 -15.6100
9 C5a C 33.7400 -16.3100
10 N1b N 34.9300 -15.6100
11 C1b C 36.1200 -16.3100
12 C6a C 37.3800 -15.6100
13 O6a O 38.5700 -16.3100
14 O6a O 25.2000 -14.2100
15 N1a N 26.4600 -17.7100
16 O5a O 30.1000 -14.2100
17 C1b C 32.4800 -14.2100
18 S1a S 33.6700 -13.5100
19 O5a O 33.7400 -17.7100
20 O6a O 37.3800 -14.2100
BOND 19
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 2 14 2
14 3 15 1 #Down
15 6 16 2
16 8 17 1 #Up
17 17 18 1
18 9 19 2
19 12 20 2
ENTRY2
COMPOUND
C02320
ATOM 21
1 O6a O 25.2780 -20.0255
2 C6a C 26.4684 -19.3252
3 C1c C 27.7289 -20.0255
4 C1b C 28.9193 -19.3252
5 C1b C 30.1097 -20.0255
6 C5a C 31.3701 -19.3252
7 N1b N 32.5605 -20.0255
8 C1c C 33.7509 -19.3252
9 C5a C 35.0113 -20.0255
10 N1b N 36.2017 -19.3252
11 C1b C 37.3921 -20.0255
12 C6a C 38.6525 -19.3252
13 O6a O 39.8429 -20.0255
14 O6a O 26.4684 -17.9248
15 N1a N 27.7289 -21.4259
16 O5a O 31.3701 -17.9248
17 C1b C 33.7509 -17.9248
18 S2a S 34.9413 -17.2245
19 O5a O 35.0113 -21.4259
20 O6a O 38.6525 -17.9248
21 R R 34.9413 -15.8245
BOND 20
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 2 14 2
14 3 15 1 #Down
15 6 16 2
16 8 17 1 #Up
17 17 18 1
18 9 19 2
19 12 20 2
20 18 21 1
