ALIGN 13
1 1:C1c 65:C1c
2 2:C6a 66:C6a
3 3:C1b 64:C1b
4 4:N1a 67:N1a
5 5:O6a 69:O6a
6 6:O6a 68:O6a
7 7:C1b 61:C1b
8 8:C1b 59:C1b
9 9:C1c 58:C1c #M1
10 10:C6a 60:C6a
11 11:N1a 55:N1b #R1
12 12:O6a 62:O6a
13 13:O6a 63:O6a
- * 53:C5a #D1
ENTRY1
COMPOUND
C00680
ATOM 13
1 C1c C 1.4345 -0.1897
2 C6a C 2.1552 0.2207
3 C1b C 0.7172 0.2207
4 N1a N 1.4345 -1.0207
5 O6a O 2.8690 -0.1897
6 O6a O 2.1552 1.0517
7 C1b C 0.0000 -0.1897
8 C1b C -0.7207 0.2207
9 C1c C -1.4345 -0.1897
10 C6a C -2.1552 0.2207
11 N1a N -1.4345 -1.0207
12 O6a O -2.8690 -0.1897
13 O6a O -2.1552 1.0517
BOND 12
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 2
6 3 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 9 11 1 #Down
11 10 12 1
12 10 13 2
ENTRY2
COMPOUND
C04877
ATOM 70
1 C1y C 41.0836 -18.3062
2 C1y C 41.0836 -19.7440
3 O2x O 39.8443 -17.6043
4 O2b O 42.3054 -17.6043
5 C1y C 39.8443 -20.4716
6 N1b N 42.4595 -21.0266
7 C1y C 38.6109 -18.3062
8 P1b P 43.5386 -17.6043
9 C1y C 38.6109 -19.7440
10 O2a O 39.8314 -21.8838
11 C5a C 42.4711 -22.4514
12 C1b C 37.0072 -17.3263
13 O2c O 44.7663 -17.6043
14 O1c O 43.5386 -16.3766
15 O1c O 43.5386 -18.8249
16 O1a O 37.3903 -20.4414
17 C1c C 38.6109 -22.5868
18 C1a C 43.6929 -23.1488
19 O5a O 41.2506 -23.1546
20 P1b P 45.9938 -17.6043
21 C5a C 38.6109 -23.9990
22 C1a C 37.3903 -21.8779
23 O2b O 47.2144 -17.6043
24 O1c O 45.9938 -16.3766
25 O1c O 45.9938 -18.8249
26 N1b N 37.0260 -25.4485
27 O5a O 39.8314 -24.7150
28 C1b C 47.4795 -18.8004
29 C1c C 37.0260 -27.0147
30 C1y C 48.6452 -19.1706
31 C5a C 35.6815 -27.4902
32 C1a C 38.2220 -27.8289
33 O2x O 49.6192 -18.4675
34 C1y C 49.0457 -20.3491
35 N1b N 34.5101 -26.2510
36 O5a O 35.6815 -28.9022
37 C1y C 50.6248 -19.2020
38 C1y C 50.2674 -20.3491
39 O1a O 48.3239 -21.3348
40 C1c C 33.2955 -25.2512
41 N4y N 51.5802 -17.2095
42 O1a O 50.9881 -21.3290
43 C1b C 31.9569 -25.6459
44 C6a C 33.7767 -23.9312
45 C8y C 50.5325 -16.5741
46 C8x C 52.6594 -16.5741
47 C1b C 31.4757 -26.9716
48 O6a O 35.1455 -23.5622
49 O6a O 32.6905 -23.0495
50 N4x N 50.5325 -15.3336
51 O5x O 49.4651 -17.1779
52 C8x C 52.6594 -15.3336
53 C5a C 30.0694 -26.9528
54 C8y C 51.5802 -14.7239
55 N1b N 29.5088 -28.5075
56 O5a O 29.5088 -25.8245
57 O5x O 51.5802 -13.4907
58 C1c C 29.5088 -29.9195
59 C1b C 28.2812 -30.6286
60 C6a C 30.7364 -30.6286
61 C1b C 27.0537 -29.9195
62 O6a O 30.7364 -32.0347
63 O6a O 31.9569 -29.9195
64 C1b C 25.8262 -30.6286
65 C1c C 24.6056 -29.9195
66 C6a C 23.3987 -30.6286
67 N1a N 24.6056 -28.5075
68 O6a O 22.1771 -29.9195
69 O6a O 23.3987 -32.0347
70 O1a O 35.3687 -18.2579
BOND 72
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1
11 7 12 1 #Up
12 8 13 1
13 8 14 1
14 8 15 2
15 9 16 1 #Down
16 10 17 1
17 11 18 1
18 11 19 2
19 13 20 1
20 17 21 1
21 17 22 1 #Up
22 20 23 1
23 20 24 1
24 20 25 2
25 21 26 1
26 21 27 2
27 23 28 1
28 29 26 1 #Up
29 30 28 1 #Up
30 29 31 1
31 29 32 1
32 30 33 1
33 30 34 1
34 31 35 1
35 31 36 2
36 33 37 1
37 34 38 1
38 34 39 1 #Down
39 40 35 1 #Down
40 37 41 1 #Up
41 38 42 1 #Down
42 40 43 1
43 40 44 1
44 41 45 1
45 41 46 1
46 43 47 1
47 44 48 1
48 44 49 2
49 45 50 1
50 45 51 2
51 46 52 2
52 47 53 1
53 50 54 1
54 53 55 1
55 53 56 2
56 54 57 2
57 58 55 1 #Down
58 58 59 1
59 58 60 1
60 59 61 1
61 60 62 1
62 60 63 2
63 61 64 1
64 64 65 1
65 65 66 1
66 65 67 1 #Down
67 66 68 1
68 66 69 2
69 7 9 1
70 37 38 1
71 52 54 1
72 12 70 1
