ALIGN 64
1 1:C2y 7:C2y
2 2:C1y 16:C1y
3 3:C2y 17:C2y
4 4:N1y 2:N1y #M1
5 5:C1z 14:C1z
6 6:C1b 28:C1b
7 7:C2y 10:C2y
8 8:C1z 6:C1z
9 9:C1b 26:C1b
10 10:C1a 27:C1a
11 11:C1b 41:C1b
12 12:C1z 21:C1z
13 13:N2x 4:N2x
14 14:C1y 8:C1y
15 15:C5a 40:C5a
16 16:C6a 49:C6a
17 17:C1y 22:C1y
18 18:C1b 34:C1b
19 19:C1a 35:C1a
20 20:C2y 11:C2y
21 21:N1a 47:N1a
22 22:O5a 48:O5a
23 23:O6a 57:O6a
24 24:O6a 58:O6a
25 25:C1b 36:C1b
26 26:C5a 44:C5a
27 27:C2x 23:C2x
28 28:C1y 18:C1y
29 29:N2x 3:N2x
30 30:C1b 45:C1b
31 31:N1a 53:N1a
32 32:O5a 54:O5a
33 33:C2y 13:C2y
34 34:C1z 19:C1z
35 35:C1b 30:C1b
36 36:C2y 9:C2y
37 37:C6a 55:C6a
38 38:C1z 25:C1z
39 39:N2x 5:N2x
40 40:C1b 31:C1b
41 41:C6a 42:C6a
42 42:C2y 20:C2y
43 43:O6a 61:O6a
44 44:O6a 62:O6a
45 45:C1y 24:C1y
46 46:C1a 39:C1a
47 47:C2y 12:C2y
48 48:C1b 43:C1b
49 49:O6a 51:O6a
50 50:O6a 50:O6a
51 51:C1b 37:C1b
52 52:C6a 52:C6a
53 53:C1b 46:C1b
54 54:O6a 60:O6a
55 55:O6a 59:O6a
56 56:C6a 56:C6a
57 57:O6a 63:O6a
58 58:O6a 64:O6a
59 59:Z 1:Z #R1
60 60:C1a 32:C1a
61 61:C1a 15:C1a
62 62:C1a 33:C1a
63 63:C1a 29:C1a
64 64:C1a 38:C1a
ENTRY1
COMPOUND
C06504
ATOM 64
1 C2y C 30.6741 -29.4000
2 C1y C 29.4923 -28.7701
3 C2y C 31.8965 -28.9441
4 N1y N 30.4606 -30.7116
5 C1z C 28.5237 -29.7105
6 C1b C 29.5093 -27.4359
7 C2y C 33.0839 -29.4452
8 C1z C 29.1377 -30.9205
9 C1b C 27.0952 -28.9409
10 C1a C 27.4429 -26.6774
11 C1b C 28.3545 -26.7599
12 C1z C 34.2318 -28.7646
13 N2x N 33.3651 -30.7512
14 C1y C 29.1434 -33.3683
15 C5a C 25.7268 -29.4187
16 C6a C 28.3713 -25.4304
17 C1y C 35.2342 -29.6541
18 C1b C 34.2262 -27.4135
19 C1a C 35.5061 -28.1121
20 C2y C 34.6936 -30.8753
21 N1a N 25.7975 -30.6486
22 O5a O 24.5000 -28.5993
23 O6a O 27.7066 -24.2296
24 O6a O 29.5374 -24.7732
25 C1b C 36.5684 -29.6485
26 C5a C 35.3866 -26.7430
27 C2x C 35.1948 -32.1136
28 C1y C 28.5237 -34.5743
29 N2x N 30.4551 -33.5663
30 C1b C 37.2276 -28.4824
31 N1a N 35.3866 -25.4144
32 O5a O 36.5459 -27.4078
33 C2y C 34.6597 -33.3462
34 C1z C 29.4867 -35.4975
35 C1b C 27.2121 -34.7876
36 C2y C 30.6685 -34.8892
37 C6a C 38.5674 -28.4711
38 C1z C 35.2400 -34.5688
39 N2x N 33.3368 -33.5324
40 C1b C 29.4754 -36.8375
41 C6a C 26.7449 -36.0315
42 C2y C 31.8965 -35.3451
43 O6a O 39.2256 -27.3119
44 O6a O 39.2424 -29.6315
45 C1y C 34.2657 -35.4751
46 C1a C 36.5902 -34.6030
47 C2y C 33.0952 -34.8441
48 C1b C 28.3049 -37.5068
49 O6a O 25.4333 -36.2573
50 O6a O 27.5891 -37.0622
51 C1b C 34.2727 -36.7080
52 C6a C 28.2993 -38.8523
53 C1b C 35.6168 -37.3612
54 O6a O 27.1445 -39.5114
55 O6a O 29.4471 -39.5227
56 C6a C 35.5704 -38.7636
57 O6a O 34.7383 -39.5902
58 O6a O 37.0020 -39.3769
59 Z Co 31.8173 -32.2046 #+
60 C1a C 30.8531 -38.1982
61 C1a C 27.9842 -31.6044
62 C1a C 31.9238 -36.6952
63 C1a C 31.9251 -27.5940
64 C1a C 35.9026 -35.7308
BOND 68
1 5 9 1 #Up
2 5 10 1 #Down
3 6 11 1
4 7 12 1
5 7 13 2
6 8 14 1
7 9 15 1
8 11 16 1
9 12 17 1
10 12 18 1 #Up
11 12 19 1 #Down
12 13 20 1
13 15 21 1
14 15 22 2
15 16 23 1
16 16 24 2
17 17 25 1 #Down
18 18 26 1
19 20 27 2
20 14 28 1
21 14 29 1
22 25 30 1
23 26 31 1
24 26 32 2
25 27 33 1
26 28 34 1
27 28 35 1 #Up
28 29 36 2
29 30 37 1
30 33 38 1
31 33 39 2
32 34 40 1 #Down
33 35 41 1
34 36 42 1
35 37 43 1
36 37 44 2
37 38 45 1
38 38 46 1
39 39 47 1
40 40 48 1
41 41 49 1
42 41 50 2
43 45 51 1 #Down
44 48 52 1
45 51 53 1
46 52 54 1
47 52 55 2
48 53 56 1
49 56 57 1
50 56 58 2
51 5 8 1
52 17 20 1
53 34 36 1
54 42 47 2
55 45 47 1
56 1 2 1
57 1 3 2
58 34 60 1 #Up
59 1 4 1
60 2 5 1
61 4 59 1
62 8 61 1 #Down
63 2 6 1 #Down
64 42 62 1
65 3 7 1
66 3 63 1
67 4 8 1
68 38 64 1
ENTRY2
COMPOUND
C06505
ATOM 64
1 Z Co 31.4767 -31.8674
2 N1y N 30.0424 -30.4974
3 N2x N 30.0365 -33.3774
4 N2x N 32.9749 -30.5382
5 N2x N 32.9399 -33.3425
6 C1z C 28.7073 -30.7132
7 C2y C 30.2639 -29.1799
8 C1y C 28.7073 -33.1792
9 C2y C 30.2523 -34.7068
10 C2y C 32.6892 -29.2206
11 C2y C 34.3158 -30.6723
12 C2y C 32.7009 -34.6601
13 C2y C 34.2808 -33.1676
14 C1z C 28.1010 -29.4947
15 C1a C 27.3898 -31.0571
16 C1y C 29.0688 -28.5503
17 C2y C 31.4883 -28.7193
18 C1y C 28.0953 -34.3860
19 C1z C 29.0630 -35.3305
20 C2y C 31.4883 -35.1731
21 C1z C 33.8553 -28.5444
22 C1y C 34.8521 -29.4306
23 C2x C 34.8171 -31.9141
24 C1y C 33.8727 -35.3071
25 C1z C 34.8580 -34.3803
26 C1b C 26.1244 -29.2730
27 C1a C 27.9496 -28.1888
28 C1b C 29.0864 -27.2094
29 C1a C 31.4824 -27.3551
30 C1b C 26.7777 -34.6075
31 C1b C 29.0514 -36.6773
32 C1a C 30.9813 -38.7486
33 C1a C 31.4824 -36.5256
34 C1b C 33.8494 -27.1861
35 C1a C 31.9192 -25.8205
36 C1b C 36.2047 -29.4247
37 C1b C 34.0068 -36.6423
38 C1a C 36.1580 -34.0305
39 C1a C 35.3593 -35.6512
40 C5a C 25.3898 -27.6170
41 C1b C 27.9320 -26.5215
42 C6a C 26.3053 -35.8669
43 C1b C 27.8736 -37.3476
44 C5a C 35.0154 -26.5039
45 C1b C 36.8635 -28.2588
46 C1b C 35.2369 -37.2019
47 N1a N 23.9089 -27.1912
48 O5a O 26.0018 -26.6027
49 C6a C 27.9436 -25.1746
50 O6a O 24.9820 -36.0826
51 O6a O 27.1507 -36.8930
52 C6a C 27.8679 -38.7002
53 N1a N 35.0095 -25.1572
54 O5a O 36.1813 -27.1801
55 C6a C 38.2102 -28.2471
56 C6a C 35.3652 -38.5370
57 O6a O 26.7894 -24.4984
58 O6a O 29.1214 -24.5160
59 O6a O 26.7077 -39.3707
60 O6a O 29.0221 -39.3824
61 O6a O 38.8807 -27.0811
62 O6a O 38.8924 -29.4190
63 O6a O 34.2633 -39.3124
64 O6a O 36.6011 -39.0966
BOND 68
1 1 2 1
2 2 6 1
3 2 7 1
4 3 8 1
5 3 9 2
6 4 10 2
7 4 11 1
8 5 12 1
9 5 13 2
10 6 14 1
11 6 15 1 #Down
12 7 16 1
13 7 17 2
14 8 18 1
15 9 19 1
16 9 20 1
17 10 21 1
18 11 22 1
19 11 23 2
20 12 24 1
21 13 25 1
22 14 26 1 #Up
23 14 27 1 #Down
24 16 28 1 #Down
25 17 29 1
26 18 30 1 #Up
27 19 31 1 #Down
28 19 32 1 #Up
29 20 33 1
30 21 34 1 #Up
31 21 35 1 #Down
32 22 36 1 #Down
33 24 37 1 #Down
34 25 38 1
35 25 39 1
36 26 40 1
37 28 41 1
38 30 42 1
39 31 43 1
40 34 44 1
41 36 45 1
42 37 46 1
43 40 47 1
44 40 48 2
45 41 49 1
46 42 50 1
47 42 51 2
48 43 52 1
49 44 53 1
50 44 54 2
51 45 55 1
52 46 56 1
53 49 57 1
54 49 58 2
55 52 59 1
56 52 60 2
57 55 61 1
58 55 62 2
59 56 63 1
60 56 64 2
61 6 8 1
62 10 17 1
63 12 20 2
64 13 23 1
65 14 16 1
66 18 19 1
67 21 22 1
68 24 25 1
