ALIGN 44
1 1:C1z 2:C1z
2 2:O1a 3:O1a
3 3:C1a 1:C1a
4 4:C1y 14:C1y #M1
5 5:C1x 15:C1x
6 6:C1x 16:C1x
7 7:C1y 17:C1y
8 7:C1y 17:C1y
9 8:O2x 18:O2x
10 9:C1y 19:C1y
11 10:C1a 20:C1a
12 11:O1a 10:O2a #R1
13 12:O2a 21:O2a
14 12:O2a 21:O2a
15 13:C1y 22:C1y
16 14:C1y 23:C1y
17 15:C1y 24:C1y
18 16:C1x 25:C1x
19 17:C1y 26:C1y
20 18:O2x 27:O2x
21 19:C8y 28:C8y
22 20:O1a 29:O1a
23 21:C1a 30:C1a
24 22:C8y 31:C8y
25 22:C8y 31:C8y
26 23:C8y 32:C8y
27 24:C5x 33:C5x
28 25:C1x 34:C1x
29 26:C1x 35:C1x
30 27:C8y 36:C8y
31 28:C8y 37:C8y
32 29:C8x 38:C8x
33 30:C8x 39:C8x
34 31:C8x 40:C8x
35 32:C8x 41:C8x
36 33:C8y 42:C8y
37 34:C5x 43:C5x
38 35:C8y 44:C8y
39 36:C8y 45:C8y
40 37:C5x 46:C5x
41 38:O1a 47:O1a
42 39:O5x 48:O5x
43 40:O5x 49:O5x
44 41:O5x 50:O5x
- * 8:C1y #D1
ENTRY1
COMPOUND
C12405
ATOM 41
1 C1z C 7.8759 -13.5776
2 O1a O 8.5208 -13.5750
3 C1a C 8.1958 -14.1334
4 C1y C 0.5215 -11.0677
5 C1x C 0.5215 -11.6802
6 C1x C 1.0543 -11.9885
7 C1y C 1.5830 -11.6802
8 O2x O 1.5830 -11.0677
9 C1y C 1.0543 -10.7635
10 C1a C 1.0554 -10.1510
11 O1a O -0.0082 -10.7601
12 O2a O 2.1141 -11.9853
13 C1y C 3.1619 -10.7450
14 C1y C 2.6348 -11.0569
15 C1y C 2.6407 -11.6725
16 C1x C 3.1753 -11.9705
17 C1y C 3.7025 -11.6586
18 O2x O 3.6950 -11.0487
19 C8y C 4.2357 -11.9542
20 O1a O 2.1012 -10.7560
21 C1a C 3.1568 -10.1325
22 C8y C 7.3125 -12.6000
23 C8y C 6.7500 -12.9250
24 C5x C 6.7504 -13.5784
25 C1x C 7.3134 -13.8984
26 C1x C 7.8754 -12.9242
27 C8y C 6.1875 -11.9459
28 C8y C 6.1875 -12.6000
29 C8x C 7.3143 -11.9459
30 C8x C 6.7509 -11.6209
31 C8x C 4.2333 -12.6042
32 C8x C 4.7250 -12.8792
33 C8y C 5.2125 -12.6042
34 C5x C 5.7000 -12.8792
35 C8y C 4.7208 -11.6709
36 C8y C 5.2125 -11.9500
37 C5x C 5.6958 -11.6667
38 O1a O 4.7166 -11.0584
39 O5x O 5.6916 -11.0542
40 O5x O 5.7028 -13.4959
41 O5x O 6.2166 -13.8750
BOND 46
1 1 3 1 #Down
2 1 2 1 #Up
3 8 9 1
4 9 4 1
5 22 23 2
6 23 24 1
7 24 25 1
8 25 1 1
9 1 26 1
10 26 22 1
11 9 10 1 #Down
12 13 14 1
13 14 15 1
14 15 16 1
15 27 28 2
16 28 23 1
17 22 29 1
18 29 30 2
19 30 27 1
20 16 17 1
21 17 18 1
22 31 32 1
23 18 13 1
24 32 33 2
25 4 5 1
26 33 34 1
27 34 28 1
28 31 19 2
29 17 19 1 #Up
30 19 35 1
31 15 12 1 #Up
32 35 36 2
33 4 11 1 #Down
34 36 37 1
35 37 27 1
36 14 20 1 #Down
37 35 38 1
38 5 6 1
39 37 39 2
40 33 36 1
41 13 21 1 #Up
42 34 40 2
43 7 12 1 #Up
44 24 41 2
45 6 7 1
46 7 8 1
ENTRY2
COMPOUND
C12406
ATOM 50
1 C1a C 9.1541 -14.7167
2 C1z C 8.8333 -14.1583
3 O1a O 9.4791 -14.1584
4 C1y C -0.1236 -10.1342
5 C1y C -0.6507 -10.4461
6 C1y C -0.6447 -11.0617
7 C1x C -0.1101 -11.3597
8 C1y C 0.4170 -11.0478
9 O2x O 0.4096 -10.4379
10 O2a O 0.9502 -11.3434
11 O1a O -1.1713 -11.3745
12 O1a O -1.1842 -10.1453
13 C1a C -0.1286 -9.5217
14 C1y C 1.4799 -11.6510
15 C1x C 1.4799 -12.2635
16 C1x C 2.0127 -12.5718
17 C1y C 2.5414 -12.2635
18 O2x O 2.5414 -11.6510
19 C1y C 2.0127 -11.3468
20 C1a C 2.0138 -10.7343
21 O2a O 3.0725 -12.5686
22 C1y C 4.1203 -11.3283
23 C1y C 3.5932 -11.6402
24 C1y C 3.5991 -12.2558
25 C1x C 4.1337 -12.5538
26 C1y C 4.6609 -12.2419
27 O2x O 4.6534 -11.6320
28 C8y C 5.1941 -12.5375
29 O1a O 3.0596 -11.3393
30 C1a C 4.1152 -10.7158
31 C8y C 8.2709 -13.1833
32 C8y C 7.7084 -13.5083
33 C5x C 7.7088 -14.1617
34 C1x C 8.2718 -14.4817
35 C1x C 8.8338 -13.5075
36 C8y C 7.1459 -12.5292
37 C8y C 7.1459 -13.1833
38 C8x C 8.2727 -12.5292
39 C8x C 7.7093 -12.2042
40 C8x C 5.1917 -13.1875
41 C8x C 5.6834 -13.4625
42 C8y C 6.1709 -13.1875
43 C5x C 6.6584 -13.4625
44 C8y C 5.6792 -12.2542
45 C8y C 6.1709 -12.5333
46 C5x C 6.6542 -12.2500
47 O1a O 5.6750 -11.6417
48 O5x O 6.6500 -11.6375
49 O5x O 6.6612 -14.0792
50 O5x O 7.1750 -14.4583
BOND 56
1 2 3 1 #Up
2 2 1 1 #Down
3 26 28 1 #Up
4 24 21 1 #Up
5 8 10 1 #Up
6 23 29 1 #Down
7 4 5 1
8 22 30 1 #Up
9 14 15 1
10 15 16 1
11 16 17 1
12 17 18 1
13 18 19 1
14 19 14 1
15 31 32 2
16 32 33 1
17 33 34 1
18 34 2 1
19 2 35 1
20 35 31 1
21 6 11 1 #Up
22 19 20 1 #Down
23 14 10 1 #Down
24 5 6 1
25 36 37 2
26 37 32 1
27 31 38 1
28 38 39 2
29 39 36 1
30 17 21 1 #Up
31 5 12 1 #Down
32 40 41 1
33 6 7 1
34 41 42 2
35 4 13 1 #Up
36 42 43 1
37 43 37 1
38 40 28 2
39 7 8 1
40 28 44 1
41 8 9 1
42 44 45 2
43 9 4 1
44 45 46 1
45 46 36 1
46 22 23 1
47 44 47 1
48 23 24 1
49 46 48 2
50 42 45 1
51 24 25 1
52 43 49 2
53 25 26 1
54 33 50 2
55 26 27 1
56 27 22 1
