ALIGN 50
1 1:N4x 1:N4x
2 2:C8y 2:C8y
3 3:N5x 3:N5x
4 4:C8y 4:C8y
5 5:C8y 5:C8y #M1
6 6:C8y 6:C8y
7 7:N1x 7:N1x
8 8:C1x 8:C1x
9 9:C1y 9:C1y #M1
10 10:N1x 10:N1y #R1
11 11:N1a 11:N1a
12 12:C1b 12:C1b
13 13:N1b 13:N1b
14 14:C8y 14:C8y
15 15:C8x 15:C8x
16 16:C8x 16:C8x
17 17:C8y 17:C8y
18 18:C8x 18:C8x
19 19:C8x 19:C8x
20 20:O5x 21:O5x
21 21:C5a 22:C5a
22 22:N1b 23:N1b
23 23:C1c 24:C1c
24 24:O5a 25:O5a
25 25:C1b 26:C1b
26 26:C1b 27:C1b
27 27:C5a 28:C5a
28 28:N1b 29:N1b
29 29:C1c 30:C1c
30 30:C1b 31:C1b
31 31:C6a 32:C6a
32 32:O5a 33:O5a
33 33:C6a 34:C6a
34 34:C1b 35:C1b
35 35:C5a 36:C5a
36 36:N1b 37:N1b
37 37:C1c 38:C1c
38 38:C1b 39:C1b
39 39:O5a 40:O5a
40 40:C6a 41:C6a
41 41:C1b 42:C1b
42 42:C6a 43:C6a
43 43:O6a 44:O6a
44 44:O6a 45:O6a
45 45:O6a 46:O6a
46 46:O6a 47:O6a
47 47:O6a 48:O6a
48 48:O6a 49:O6a
49 49:O6a 50:O6a
50 50:O6a 51:O6a
- * 20:C1a #D1
ENTRY1
COMPOUND
C04144
ATOM 50
1 N4x N 10.6735 -27.7541
2 C8y C 10.6735 -29.1634
3 N5x N 11.8940 -29.8680
4 C8y C 13.1145 -29.1634
5 C8y C 13.1145 -27.7541
6 C8y C 11.8940 -27.0494
7 N1x N 14.3349 -29.8680
8 C1x C 15.5554 -29.1634
9 C1y C 15.5554 -27.7541
10 N1x N 14.3349 -27.0494
11 N1a N 9.4531 -29.8680
12 C1b C 16.7609 -27.0580
13 N1b N 17.9571 -27.7485
14 C8y C 19.1558 -27.0564
15 C8x C 20.3533 -27.7477
16 C8x C 21.5738 -27.0431
17 C8y C 21.5738 -25.6338
18 C8x C 20.3762 -24.9424
19 C8x C 19.1558 -25.6471
20 O5x O 11.8940 -25.6403
21 C5a C 22.8076 -24.9213
22 N1b N 24.0235 -25.6231
23 C1c C 25.2124 -24.9366
24 O5a O 22.8073 -23.5263
25 C1b C 26.4149 -25.6309
26 C1b C 27.6104 -24.9405
27 C5a C 28.8096 -25.6329
28 N1b N 30.0068 -24.9415
29 C1c C 31.2051 -25.6334
30 C1b C 32.4028 -24.9418
31 C6a C 25.2123 -23.5264
32 O5a O 28.8097 -27.0491
33 C6a C 31.2052 -27.0492
34 C1b C 33.6007 -25.6336
35 C5a C 34.7985 -24.9419
36 N1b N 35.9965 -25.6336
37 C1c C 37.1943 -24.9419
38 C1b C 38.3923 -25.6336
39 O5a O 34.7986 -23.5264
40 C6a C 37.1944 -23.5264
41 C1b C 39.5901 -24.9419
42 C6a C 40.7881 -25.6336
43 O6a O 41.9859 -24.9419
44 O6a O 40.7882 -27.0492
45 O6a O 23.9744 -22.8117
46 O6a O 26.4153 -22.8316
47 O6a O 38.3951 -22.8331
48 O6a O 35.9543 -22.8102
49 O6a O 32.4057 -27.7425
50 O6a O 29.9648 -27.7655
BOND 52
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 2 11 1
13 9 12 1 #Up
14 12 13 1
15 13 14 1
16 14 15 2
17 15 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 14 19 1
22 6 20 2
23 17 21 1
24 21 22 1
25 22 23 1
26 21 24 2
27 23 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 23 31 1 #Down
34 27 32 2
35 29 33 1 #Up
36 30 34 1
37 34 35 1
38 35 36 1
39 36 37 1
40 37 38 1
41 35 39 2
42 37 40 1 #Down
43 38 41 1
44 41 42 1
45 42 43 2
46 42 44 1
47 31 45 2
48 31 46 1
49 40 47 1
50 40 48 2
51 33 49 1
52 33 50 2
ENTRY2
COMPOUND
C04489
ATOM 51
1 N4x N 15.6100 -26.2500
2 C8y C 15.6100 -27.6500
3 N5x N 16.8224 -28.3500
4 C8y C 18.0349 -27.6500
5 C8y C 18.0349 -26.2500
6 C8y C 16.8224 -25.5500
7 N1x N 19.2473 -28.3500
8 C1x C 20.4597 -27.6500
9 C1y C 20.4597 -26.2500
10 N1y N 19.2473 -25.5500
11 N1a N 14.3976 -28.3500
12 C1b C 21.6573 -25.5585
13 N1b N 22.8456 -26.2445
14 C8y C 24.0364 -25.5569
15 C8x C 25.2260 -26.2437
16 C8x C 26.4385 -25.5437
17 C8y C 26.4385 -24.1437
18 C8x C 25.2488 -23.4569
19 C8x C 24.0364 -24.1569
20 C1a C 19.2473 -24.1500
21 O5x O 16.8224 -24.1502
22 C5a C 27.6642 -23.4359
23 N1b N 28.8720 -24.1331
24 C1c C 30.0531 -23.4511
25 O5a O 27.6639 -22.0501
26 C1b C 31.2477 -24.1408
27 C1b C 32.4353 -23.4550
28 C5a C 33.6266 -24.1428
29 N1b N 34.8159 -23.4560
30 C1c C 36.0063 -24.1433
31 C1b C 37.1961 -23.4563
32 C6a C 30.0530 -22.0502
33 O5a O 33.6267 -25.5497
34 C6a C 36.0064 -25.5498
35 C1b C 38.3862 -24.1435
36 C5a C 39.5761 -23.4564
37 N1b N 40.7662 -24.1435
38 C1c C 41.9561 -23.4564
39 C1b C 43.1462 -24.1435
40 O5a O 39.5762 -22.0502
41 C6a C 41.9562 -22.0502
42 C1b C 44.3361 -23.4564
43 C6a C 45.5262 -24.1435
44 O6a O 46.7161 -23.4564
45 O6a O 45.5263 -25.5498
46 O6a O 28.8233 -21.3402
47 O6a O 31.2481 -21.3600
48 O6a O 43.1490 -21.3614
49 O6a O 40.7242 -21.3387
50 O6a O 37.1990 -26.2385
51 O6a O 34.7742 -26.2614
BOND 53
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 2 11 1
13 9 12 1 #Up
14 12 13 1
15 13 14 1
16 14 15 2
17 15 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 14 19 1
22 10 20 1
23 6 21 2
24 17 22 1
25 22 23 1
26 23 24 1
27 22 25 2
28 24 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 24 32 1 #Down
35 28 33 2
36 30 34 1 #Up
37 31 35 1
38 35 36 1
39 36 37 1
40 37 38 1
41 38 39 1
42 36 40 2
43 38 41 1 #Down
44 39 42 1
45 42 43 1
46 43 44 2
47 43 45 1
48 32 46 2
49 32 47 1
50 41 48 1
51 41 49 2
52 34 50 1
53 34 51 2
