ALIGN 15
1 1:C1b 1:C1b #R1
2 3:C2b 20:C2b #M1
3 5:C2c 19:C2c
4 9:C1b 18:C1b
5 10:C1a 21:C1a
6 12:C1b 17:C1b
7 16:C2b 15:C2b
8 17:C2c 14:C2c
9 18:C1b 13:C1b
10 19:C1a 16:C1a
11 20:C1b 12:C1b
12 21:C2b 10:C2b
13 22:C2c 9:C2c
14 23:C1a 8:C1a
15 24:C1a 11:C1a
- 2:O2b * #D1
- * 2:C1b #D1
ENTRY1
COMPOUND
C00448
ATOM 24
1 C1b C 24.1733 -14.3888
2 O2b O 25.3903 -15.0842
3 C2b C 22.9627 -15.0842
4 P1b P 26.7811 -15.0779
5 C2c C 21.7458 -14.3888
6 O2c O 28.1784 -15.0779
7 O1c O 26.7747 -13.5405
8 O1c O 26.7811 -16.5516
9 C1b C 20.5351 -15.0842
10 C1a C 21.7458 -12.9851
11 P1b P 29.5821 -15.0779
12 C1b C 20.5351 -16.4881
13 O1c O 30.9795 -15.0779
14 O1c O 29.5821 -13.5405
15 O1c O 29.5821 -16.5516
16 C2b C 19.3245 -17.1898
17 C2c C 18.1076 -16.4881
18 C1b C 16.8970 -17.1898
19 C1a C 18.1076 -15.0842
20 C1b C 16.8970 -18.5872
21 C2b C 15.6864 -19.2891
22 C2c C 14.4694 -18.5872
23 C1a C 13.2588 -19.2891
24 C1a C 14.4694 -17.1898
BOND 23
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 4 6 1
6 4 7 1
7 4 8 2
8 5 9 1
9 5 10 1
10 6 11 1
11 9 12 1
12 11 13 1
13 11 14 1
14 11 15 2
15 12 16 1
16 16 17 2
17 17 18 1
18 17 19 1
19 18 20 1
20 20 21 1
21 21 22 2
22 22 23 1
23 22 24 1
ENTRY2
COMPOUND
C04574
ATOM 64
1 C1b C 18.3400 -17.2900
2 C1b C 17.2900 -17.9900
3 C2c C 16.0300 -17.2900
4 C1a C 16.0300 -15.8900
5 C1b C 14.8400 -19.3900
6 C2b C 14.8400 -17.9900
7 O2b O 13.0900 -20.4400
8 C1a C 32.0600 -17.9900
9 C2c C 30.8000 -17.2900
10 C2b C 29.5400 -17.9900
11 C1a C 30.8000 -15.8900
12 C1b C 28.2800 -17.2900
13 C1b C 27.0900 -17.9900
14 C2c C 25.8300 -17.2900
15 C2b C 24.5700 -17.9900
16 C1a C 25.8300 -15.8900
17 C1b C 23.3100 -17.2900
18 C1b C 22.1200 -17.9900
19 C2c C 20.8600 -17.2900
20 C2b C 19.6000 -17.9900
21 C1a C 20.8600 -15.8900
22 P1b P 11.6200 -20.4400
23 O2c O 10.1500 -20.4400
24 O1c O 11.6200 -18.9700
25 O1c O 11.6200 -21.9100
26 P1b P 8.6800 -20.4400
27 O1c O 7.2100 -20.4400
28 O1c O 8.6800 -18.9700
29 O1c O 8.6800 -21.9100
30 C1b C 17.2900 -17.9900
31 C2c C 16.0300 -17.2900
32 C1a C 16.0300 -15.8900
33 C1b C 14.8400 -19.3900
34 C2b C 14.8400 -17.9900
35 C1b C 17.2900 -17.9900
36 C2c C 16.0300 -17.2900
37 C1a C 16.0300 -15.8900
38 C1b C 14.8400 -19.3900
39 C2b C 14.8400 -17.9900
40 C1b C 17.2900 -17.9900
41 C2c C 16.0300 -17.2900
42 C1a C 16.0300 -15.8900
43 C1b C 14.8400 -19.3900
44 C2b C 14.8400 -17.9900
45 C1b C 17.2900 -17.9900
46 C2c C 16.0300 -17.2900
47 C1a C 16.0300 -15.8900
48 C1b C 14.8400 -19.3900
49 C2b C 14.8400 -17.9900
50 C1b C 17.2900 -17.9900
51 C2c C 16.0300 -17.2900
52 C1a C 16.0300 -15.8900
53 C1b C 14.8400 -19.3900
54 C2b C 14.8400 -17.9900
55 C1b C 17.2900 -17.9900
56 C2c C 16.0300 -17.2900
57 C1a C 16.0300 -15.8900
58 C1b C 14.8400 -19.3900
59 C2b C 14.8400 -17.9900
60 C1b C 17.2900 -17.9900
61 C2c C 16.0300 -17.2900
62 C1a C 16.0300 -15.8900
63 C1b C 14.8400 -19.3900
64 C2b C 14.8400 -17.9900
BOND 63
1 12 13 1
2 13 14 1
3 14 15 2
4 14 16 1
5 15 17 1
6 10 12 1
7 8 9 1
8 9 10 2
9 17 18 1
10 18 19 1
11 19 20 2
12 19 21 1
13 20 1 1
14 9 11 1
15 7 22 1
16 22 23 1
17 22 24 1
18 22 25 2
19 23 26 1
20 26 27 1
21 26 28 1
22 26 29 2
23 1 2 1
24 3 4 1
25 3 2 1
26 5 6 1
27 6 3 2
28 5 30 1
29 31 32 1
30 31 30 1
31 33 34 1
32 34 31 2
33 33 35 1
34 36 37 1
35 36 35 1
36 38 39 1
37 39 36 2
38 38 40 1
39 41 42 1
40 41 40 1
41 43 44 1
42 44 41 2
43 43 45 1
44 46 47 1
45 46 45 1
46 48 49 1
47 49 46 2
48 48 50 1
49 51 52 1
50 51 50 1
51 53 54 1
52 54 51 2
53 53 55 1
54 56 57 1
55 56 55 1
56 58 59 1
57 59 56 2
58 58 60 1
59 61 62 1
60 61 60 1
61 63 64 1
62 64 61 2
63 63 7 1
