ALIGN 26
1 1:C1b 1:C1b
2 2:C1b 2:C1b
3 3:C2c 3:C2c
4 4:C1a 4:C1a
5 5:C1b 5:C1b
6 6:C2b 6:C2b
7 7:C1b 7:C1b
8 8:C1c 8:C1c
9 9:C1a 9:C1a
10 10:C1b 10:C1b #M1
11 11:C1b 11:C1b
12 12:O1a 12:O7a #R1
13 13:C1a 13:C1a
14 14:C2c 14:C2c
15 15:C2b 15:C2b
16 16:C1a 16:C1a
17 17:C1b 17:C1b
18 18:C1b 18:C1b
19 19:C2c 19:C2c
20 20:C2b 20:C2b
21 21:C1a 21:C1a
22 22:C1b 22:C1b
23 23:C1b 23:C1b
24 24:C2c 24:C2c
25 25:C2b 25:C2b
26 26:C1a 26:C1a
- * 27:C7a #D1
ENTRY1
COMPOUND
C00381
ATOM 26
1 C1b C 38.5700 -14.9800
2 C1b C 37.5200 -15.6800
3 C2c C 36.2600 -14.9800
4 C1a C 36.2600 -13.5800
5 C1b C 35.0700 -17.0800
6 C2b C 35.0700 -15.6800
7 C1b C 34.0200 -17.7100
8 C1c C 32.7600 -17.0100
9 C1a C 32.7600 -15.6100
10 C1b C 31.5700 -19.1100
11 C1b C 31.5700 -17.7100
12 O1a O 30.3100 -19.9500
13 C1a C 52.2900 -15.6800
14 C2c C 51.0300 -14.9800
15 C2b C 49.7700 -15.6800
16 C1a C 51.0300 -13.5800
17 C1b C 48.5100 -14.9800
18 C1b C 47.3200 -15.6800
19 C2c C 46.0600 -14.9800
20 C2b C 44.8000 -15.6800
21 C1a C 46.0600 -13.5800
22 C1b C 43.5400 -14.9800
23 C1b C 42.3500 -15.6800
24 C2c C 41.0900 -14.9800
25 C2b C 39.8300 -15.6800
26 C1a C 41.0900 -13.5800
BOND 25
1 1 2 1
2 3 4 1
3 3 2 1
4 5 6 1
5 6 3 2
6 5 7 1
7 8 9 1
8 8 7 1
9 10 11 1
10 11 8 1
11 10 12 1
12 17 18 1
13 18 19 1
14 19 20 2
15 19 21 1
16 20 22 1
17 15 17 1
18 13 14 1
19 14 15 2
20 22 23 1
21 23 24 1
22 24 25 2
23 24 26 1
24 25 1 1
25 14 16 1
ENTRY2
COMPOUND
C02536
ATOM 43
1 C1b C 41.0200 -13.9300
2 C1b C 39.9700 -14.6300
3 C2c C 38.7100 -13.9300
4 C1a C 38.7100 -12.5300
5 C1b C 37.5200 -16.0300
6 C2b C 37.5200 -14.6300
7 C1b C 36.4700 -16.6600
8 C1c C 35.2100 -15.9600
9 C1a C 35.2100 -14.5600
10 C1b C 34.0200 -18.0600
11 C1b C 34.0200 -16.6600
12 O7a O 32.7600 -18.9000
13 C1a C 54.7400 -14.6300
14 C2c C 53.4800 -13.9300
15 C2b C 52.2200 -14.6300
16 C1a C 53.4800 -12.5300
17 C1b C 50.9600 -13.9300
18 C1b C 49.7700 -14.6300
19 C2c C 48.5100 -13.9300
20 C2b C 47.2500 -14.6300
21 C1a C 48.5100 -12.5300
22 C1b C 45.9900 -13.9300
23 C1b C 44.8000 -14.6300
24 C2c C 43.5400 -13.9300
25 C2b C 42.2800 -14.6300
26 C1a C 43.5400 -12.5300
27 C7a C 31.5476 -18.2000
28 C1b C 30.3351 -18.9000
29 C1b C 29.1227 -18.2000
30 C1b C 27.9103 -18.9000
31 C1b C 26.6978 -18.2000
32 C1b C 25.4854 -18.9000
33 C1b C 24.2730 -18.2000
34 C1b C 23.0605 -18.9000
35 C1b C 21.8481 -18.2000
36 C1b C 20.6356 -18.9000
37 C1b C 19.4232 -18.2000
38 C1b C 18.2108 -18.9000
39 C1b C 16.9983 -18.2000
40 C1b C 15.7859 -18.9000
41 C1b C 14.5735 -18.2000
42 C1a C 13.3610 -18.9000
43 O6a O 31.5476 -16.8000
BOND 42
1 1 2 1
2 3 4 1
3 3 2 1
4 5 6 1
5 6 3 2
6 5 7 1
7 8 9 1
8 8 7 1
9 10 11 1
10 11 8 1
11 10 12 1
12 17 18 1
13 18 19 1
14 19 20 2
15 19 21 1
16 20 22 1
17 15 17 1
18 13 14 1
19 14 15 2
20 22 23 1
21 23 24 1
22 24 25 2
23 24 26 1
24 25 1 1
25 14 16 1
26 12 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 32 33 1
33 33 34 1
34 34 35 1
35 35 36 1
36 36 37 1
37 37 38 1
38 38 39 1
39 39 40 1
40 40 41 1
41 41 42 1
42 27 43 2
