ALIGN 13
1 1:C8y 17:C8y
2 2:C8x 22:C8x
3 3:C8x 21:C8x
4 4:C8y 20:C8y
5 5:C8x 19:C8x
6 6:C8x 18:C8x
7 7:C1b 16:C1b
8 8:O1a 23:O1a
9 9:C1c 12:C1c #M1
10 10:C6a 13:C6a
11 11:O6a 15:O6a
12 12:O6a 14:O6a
13 13:N1a 10:N1b #R1
- * 8:C5a #D1
ENTRY1
COMPOUND
C00082
ATOM 13
1 C8y C 22.8608 -17.1713
2 C8x C 22.8608 -18.5742
3 C8x C 24.0756 -19.2756
4 C8y C 25.2906 -18.5742
5 C8x C 25.2906 -17.1713
6 C8x C 24.0756 -16.4699
7 C1b C 21.6459 -16.4699
8 O1a O 26.5242 -19.2866
9 C1c C 20.4479 -17.1617
10 C6a C 19.2581 -16.4748
11 O6a O 18.0645 -17.1642
12 O6a O 19.2579 -15.0672
13 N1a N 20.4478 -18.5739
BOND 13
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 1 7 1
8 4 8 1
9 7 9 1
10 9 10 1
11 10 11 1
12 10 12 2
13 9 13 1 #Down
ENTRY2
COMPOUND
C01392
ATOM 23
1 N1a N 33.7400 -22.6800
2 C1c C 34.9300 -21.9800
3 C5a C 36.1900 -22.6800
4 N1b N 37.3800 -21.9800
5 O5a O 36.1900 -24.0800
6 C1c C 38.5700 -22.6800
7 R R 38.5700 -24.0800
8 C5a C 39.8300 -21.9800
9 O5a O 39.8300 -20.5800
10 N1b N 41.0200 -22.6800
11 R R 34.9300 -20.5800
12 C1c C 42.2324 -21.9800
13 C6a C 43.4449 -22.6800
14 O6a O 44.6573 -21.9800
15 O6a O 43.4449 -24.0800
16 C1b C 42.2324 -20.5800
17 C8y C 43.4448 -19.8800
18 C8x C 44.6760 -20.5910
19 C8x C 45.8885 -19.8912
20 C8y C 45.8887 -18.4912
21 C8x C 44.6576 -17.7802
22 C8x C 43.4450 -18.4800
23 O1a O 47.1012 -17.7912
BOND 23
1 1 2 1
2 2 3 1
3 3 4 1
4 3 5 2
5 4 6 1
6 6 7 1 #Down
7 6 8 1
8 8 9 2
9 8 10 1
10 2 11 1 #Up
11 10 12 1
12 12 13 1
13 13 14 1
14 13 15 2
15 12 16 1 #Up
16 16 17 1
17 17 18 2
18 18 19 1
19 19 20 2
20 20 21 1
21 21 22 2
22 17 22 1
23 20 23 1
