ALIGN 46
1 1:C1y 12:C1y
2 2:C1y 14:C1y
3 3:O2a 9:O2a
4 4:C1y 15:C1y
5 5:O2x 16:O2x
6 6:C1b 17:C1b
7 7:C1y 5:C1y
8 8:C1y 18:C1y
9 9:O1a 19:O1a
10 10:C1y 20:C1y
11 11:O1a 21:O1a
12 12:O2x 10:O2x
13 13:C1y 3:C1y
14 14:O1a 22:O1a
15 15:O2a 23:O2a
16 16:C1y 7:C1y
17 17:C1y 2:C1y #M1
18 18:O1a 6:O1a
19 19:C1b 24:C1b
20 20:C1y 4:C1y
21 21:C1b 11:C1b
22 22:O1a 1:O2a #R1
23 23:C1c 25:C1c
24 24:O1a 8:O1a
25 25:O1a 13:O1a
26 26:C1c 26:C1c
27 27:N1b 27:N1b
28 28:C2b 28:C2b
29 29:O1a 29:O1a
30 30:C5a 30:C5a
31 31:C2b 31:C2b
32 32:O5a 32:O5a
33 33:R 33:R
34 34:C1b 34:C1b
35 35:C1b 35:C1b
36 36:C1b 36:C1b
37 37:C1b 37:C1b
38 38:C1b 38:C1b
39 39:C1b 39:C1b
40 40:C1b 40:C1b
41 41:C1b 41:C1b
42 42:C1b 42:C1b
43 43:C1b 43:C1b
44 44:C1b 44:C1b
45 45:C1b 45:C1b
46 46:C1a 46:C1a
- * 47:C1z #D1
ENTRY1
COMPOUND
C01290
ATOM 46
1 C1y C -2.2379 -0.2310
2 C1y C -2.2241 0.2862
3 O2a O -2.7000 -0.4828
4 C1y C -1.8000 -0.5034
5 O2x O -1.7759 0.5345
6 C1b C -2.6759 0.5552
7 C1y C -3.1448 -0.7345
8 C1y C -1.3379 -0.2517
9 O1a O -1.8138 -1.0241
10 C1y C -1.3241 0.2655
11 O1a O -3.1207 0.2828
12 O2x O -3.5966 -0.4655
13 C1y C -3.1621 -1.2586
14 O1a O -0.8931 -0.5276
15 O2a O -0.8655 0.5103
16 C1y C -4.0517 -0.7138
17 C1y C -3.6207 -1.5035
18 O1a O -2.7828 -1.4483
19 C1b C -0.4103 0.2517
20 C1y C -4.0621 -1.2379
21 C1b C -4.4966 -0.4448
22 O1a O -3.6345 -2.0276
23 C1c C 0.0414 0.5207
24 O1a O -4.5310 -1.4897
25 O1a O -4.9414 -0.7138
26 C1c C 0.5034 0.2621
27 N1b N 0.0379 1.0448
28 C2b C 0.9586 0.5310
29 O1a O 0.5069 -0.2621
30 C5a C 0.4862 1.3103
31 C2b C 1.4138 0.2724
32 O5a O 0.4793 1.8345
33 R R 0.9448 1.0552
34 C1b C 1.8655 0.5379
35 C1b C 2.3241 0.2793
36 C1b C 2.7793 0.5483
37 C1b C 3.2345 0.2897
38 C1b C 3.6897 0.5586
39 C1b C 4.1483 0.3034
40 C1b C 4.6000 0.5690
41 C1b C 5.0586 0.3103
42 C1b C 5.5103 0.5759
43 C1b C 5.9724 0.3207
44 C1b C 6.4241 0.5828
45 C1b C 6.8828 0.3276
46 C1a C 7.3345 0.5931
BOND 47
1 1 2 1
2 1 3 1 #Down
3 1 4 1
4 2 5 1
5 2 6 1 #Up
6 7 3 1 #Up
7 4 8 1
8 4 9 1 #Up
9 5 10 1
10 6 11 1
11 7 12 1
12 7 13 1
13 8 14 1 #Down
14 10 15 1 #Up
15 12 16 1
16 13 17 1
17 13 18 1 #Down
18 15 19 1
19 16 20 1
20 16 21 1 #Up
21 17 22 1 #Up
22 19 23 1
23 20 24 1 #Up
24 21 25 1
25 23 26 1
26 23 27 1 #Down
27 26 28 1
28 26 29 1 #Up
29 27 30 1
30 28 31 2
31 30 32 2
32 30 33 1
33 31 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 42 43 1
43 43 44 1
44 44 45 1
45 45 46 1
46 8 10 1
47 17 20 1
ENTRY2
COMPOUND
C04730
ATOM 66
1 O2a O 10.7371 -18.6551
2 C1y C 10.7841 -17.2465
3 C1y C 12.0049 -16.5892
4 C1y C 9.6102 -16.5422
5 C1y C 12.0049 -15.2275
6 O1a O 12.9909 -17.1057
7 C1y C 9.6102 -15.1336
8 O1a O 8.3425 -17.1995
9 O2a O 13.2258 -14.5232
10 O2x O 10.8311 -14.4763
11 C1b C 8.4365 -14.4293
12 C1y C 14.4465 -13.8658
13 O1a O 7.2626 -15.1336
14 C1y C 14.4465 -12.5042
15 C1y C 15.6204 -14.6171
16 O2x O 15.6204 -11.8468
17 C1b C 13.2258 -11.7529
18 C1y C 16.8412 -13.9128
19 O1a O 15.5734 -15.9788
20 C1y C 16.8412 -12.5511
21 O1a O 12.0519 -12.5042
22 O1a O 18.0151 -14.6640
23 O2a O 18.0619 -11.8938
24 C1b C 19.2828 -12.5981
25 C1c C 20.4566 -11.8468
26 C1c C 21.6775 -12.5511
27 N1b N 20.4566 -10.4852
28 C2b C 22.8982 -11.8468
29 O1a O 21.7244 -13.9597
30 C5a C 21.6305 -9.7339
31 C2b C 24.1190 -12.5511
32 O5a O 21.6305 -8.3722
33 R R 22.8512 -10.4382
34 C1b C 25.3399 -11.7999
35 C1b C 26.5137 -12.5042
36 C1b C 27.7345 -11.7999
37 C1b C 28.9553 -12.4572
38 C1b C 30.1761 -11.7529
39 C1b C 31.3969 -12.4572
40 C1b C 32.6177 -11.7529
41 C1b C 33.7916 -12.4102
42 C1b C 35.0123 -11.7059
43 C1b C 36.2331 -12.4102
44 C1b C 37.4540 -11.7059
45 C1b C 38.6748 -12.3633
46 C1a C 39.8955 -11.6590
47 C1z C 9.2816 -19.7820
48 O2x O 8.1077 -19.0777
49 C1x C 9.2816 -21.1437
50 C6a C 10.4554 -20.3925
51 C1y C 6.8870 -19.7820
52 C1y C 8.1077 -21.8480
53 O6a O 11.6293 -19.6882
54 O6a O 10.4554 -21.8011
55 C1y C 6.8870 -21.1437
56 O1a O 8.1077 -23.2097
57 C1c C 5.6661 -19.0307
58 C1c C 5.6661 -17.6221
59 C1b C 4.3983 -16.8709
60 O1a O 4.3983 -15.4153
61 O1a O 4.3983 -19.7820
62 O1a O 6.8870 -16.8709
63 N1b N 5.6661 -21.8480
64 C5a C 5.6661 -23.3036
65 C1a C 4.3983 -24.0079
66 O5a O 6.8870 -24.0079
BOND 68
1 2 1 1 #Up
2 2 3 1
3 2 4 1
4 3 5 1
5 3 6 1 #Down
6 4 7 1
7 4 8 1 #Up
8 5 9 1 #Up
9 5 10 1
10 7 11 1 #Up
11 12 9 1 #Down
12 11 13 1
13 12 14 1
14 12 15 1
15 14 16 1
16 14 17 1 #Up
17 15 18 1
18 15 19 1 #Up
19 16 20 1
20 17 21 1
21 18 22 1 #Down
22 20 23 1 #Up
23 23 24 1
24 24 25 1
25 25 26 1
26 25 27 1 #Down
27 26 28 1
28 26 29 1 #Up
29 27 30 1
30 28 31 2
31 30 32 2
32 30 33 1
33 31 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 42 43 1
43 43 44 1
44 44 45 1
45 45 46 1
46 7 10 1
47 18 20 1
48 47 48 1
49 47 1 1 #Down
50 47 49 1
51 47 50 1 #Up
52 48 51 1
53 49 52 1
54 50 53 1
55 50 54 2
56 51 55 1
57 52 56 1 #Down
58 52 55 1
59 51 57 1
60 57 58 1
61 58 59 1
62 59 60 1
63 57 61 1 #Down
64 58 62 1 #Up
65 55 63 1 #Up
66 63 64 1
67 64 65 1
68 64 66 2
