ALIGN 54
1 1:C1b 1:C1b
2 2:O7a 2:O7a
3 3:C7a 3:C7a
4 4:C2b 4:C2b
5 5:O6a 5:O6a
6 6:C2b 6:C2b
7 7:C8y 7:C8y
8 8:C8x 8:C8x
9 9:C8x 9:C8x
10 10:C8y 10:C8y
11 11:C8y 11:C8y
12 12:C8x 12:C8x
13 13:O1a 13:O1a
14 14:C1y 14:C1y
15 15:O2x 15:O2x
16 16:C1y 16:C1y
17 17:C1y 17:C1y
18 18:C1y 18:C1y
19 19:C1y 19:C1y
20 20:O1a 20:O1a
21 21:O1a 21:O1a
22 22:O1a 22:O1a
23 23:C1b 23:C1b #M1
24 24:C8y 24:C8y
25 25:C8y 25:C8y
26 26:C8y 26:C8y
27 27:O2x 27:O2x
28 28:O2a 28:O2a
29 29:C8x 29:C8x
30 30:C8x 30:C8x
31 31:C8x 31:C8x
32 32:C8y 32:C8y
33 33:C1y 33:C1y
34 34:C8y 34:C8y
35 35:C8x 35:C8x
36 36:C8x 36:C8x
37 37:C8x 37:C8x
38 38:O2x 38:O2x
39 39:C1y 39:C1y
40 40:C8y 40:C8y
41 41:C8y 41:C8y
42 42:C8y 42:C8y
43 43:C1y 43:C1y
44 44:C1y 44:C1y
45 45:O1a 45:O1a
46 46:C8x 46:C8x
47 47:O1a 47:O1a
48 48:O1a 48:O1a
49 49:C1y 49:C1y
50 50:O1a 50:O1a
51 51:O1a 51:O1a
52 52:O2a 52:O2a
53 53:O1a 53:O7a #R1
54 54:O1a 54:O1a
- * 55:C7a #D1
ENTRY1
COMPOUND
C12640
ATOM 54
1 C1b C 16.4132 -23.5053
2 O7a O 15.6953 -23.9191
3 C7a C 15.6874 -24.7458
4 C2b C 14.9649 -25.1556
5 O6a O 16.4020 -25.1692
6 C2b C 14.9582 -25.9833
7 C8y C 14.2363 -26.3900
8 C8x C 13.5293 -25.9703
9 C8x C 12.8074 -26.3771
10 C8y C 12.8008 -27.2062
11 C8y C 13.5160 -27.6286
12 C8x C 14.2338 -27.2177
13 O1a O 12.0788 -27.6171
14 C1y C 11.4847 -22.2641
15 O2x O 10.7684 -21.8511
16 C1y C 10.0497 -22.2636
17 C1y C 10.0497 -23.0927
18 C1y C 10.7684 -23.5094
19 C1y C 11.4870 -23.0927
20 O1a O 12.2062 -23.5084
21 O1a O 10.7684 -24.3386
22 O1a O 9.3311 -23.5094
23 C1b C 9.3311 -21.8511
24 C8y C 14.2593 -19.7638
25 C8y C 14.2558 -20.5955
26 C8y C 14.9842 -19.3500
27 O2x O 13.5455 -19.3431 #+
28 O2a O 14.9117 -20.9755
29 C8x C 13.5386 -21.0100
30 C8x C 15.7056 -19.7672
31 C8x C 14.9842 -18.5148
32 C8y C 12.8207 -19.7569
33 C1y C 15.6918 -21.4307
34 C8y C 12.8172 -20.5886
35 C8x C 16.4304 -19.3534
36 C8x C 15.7091 -18.0968
37 C8x C 12.0992 -19.3397
38 O2x O 15.6918 -22.2590
39 C1y C 16.4132 -21.0169
40 C8y C 12.0992 -21.0066
41 C8y C 16.4338 -18.5182
42 C8y C 11.3778 -19.7569
43 C1y C 16.4132 -22.6769
44 C1y C 17.1277 -21.4307
45 O1a O 16.4132 -20.1886
46 C8x C 11.3778 -20.5886
47 O1a O 17.1518 -18.1037
48 O1a O 10.6599 -19.3466
49 C1y C 17.1277 -22.2590
50 O1a O 17.8491 -21.0169
51 O1a O 17.8491 -22.6735
52 O2a O 12.1001 -21.8358
53 O1a O 8.6166 -22.2635
54 O1a O 13.5104 -28.4536
BOND 59
1 10 13 1
2 6 7 1
3 1 2 1
4 2 3 1
5 3 4 1
6 3 5 2
7 4 6 2
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 12 7 1
14 30 35 1
15 31 36 2
16 32 37 1
17 33 38 1
18 33 39 1
19 34 40 1
20 35 41 2
21 37 42 2
22 38 43 1
23 39 44 1
24 39 45 1 #Down
25 40 46 2
26 41 47 1
27 42 48 1
28 43 49 1
29 43 1 1 #Up
30 44 50 1 #Up
31 49 51 1 #Down
32 32 34 2
33 36 41 1
34 42 46 1
35 44 49 1
36 24 25 1
37 24 26 1
38 24 27 2
39 25 28 1
40 25 29 2
41 26 30 2
42 26 31 1
43 27 32 1
44 33 28 1 #Up
45 29 34 1
46 19 20 1 #Down
47 40 52 1
48 18 21 1 #Up
49 17 22 1 #Down
50 16 23 1 #Up
51 14 15 1
52 15 16 1
53 16 17 1
54 17 18 1
55 18 19 1
56 19 14 1
57 14 52 1 #Up
58 23 53 1
59 11 54 1
ENTRY2
COMPOUND
C12641
ATOM 60
1 C1b C 33.3132 -23.3387
2 O7a O 32.5953 -23.7525
3 C7a C 32.5874 -24.5792
4 C2b C 31.8649 -24.9890
5 O6a O 33.3020 -25.0026
6 C2b C 31.8582 -25.8167
7 C8y C 31.1363 -26.2234
8 C8x C 30.4293 -25.8037
9 C8x C 29.7074 -26.2105
10 C8y C 29.7008 -27.0396
11 C8y C 30.4160 -27.4620
12 C8x C 31.1338 -27.0511
13 O1a O 28.9788 -27.4505
14 C1y C 28.3847 -22.0975
15 O2x O 27.6684 -21.6845
16 C1y C 26.9497 -22.0970
17 C1y C 26.9497 -22.9261
18 C1y C 27.6684 -23.3428
19 C1y C 28.3870 -22.9261
20 O1a O 29.1062 -23.3418
21 O1a O 27.6684 -24.1720
22 O1a O 26.2311 -23.3428
23 C1b C 26.2311 -21.6845
24 C8y C 31.1593 -19.5972
25 C8y C 31.1558 -20.4289
26 C8y C 31.8842 -19.1834
27 O2x O 30.4455 -19.1765 #+
28 O2a O 31.8117 -20.8089
29 C8x C 30.4386 -20.8434
30 C8x C 32.6056 -19.6006
31 C8x C 31.8842 -18.3482
32 C8y C 29.7207 -19.5903
33 C1y C 32.5918 -21.2641
34 C8y C 29.7172 -20.4220
35 C8x C 33.3304 -19.1868
36 C8x C 32.6091 -17.9302
37 C8x C 28.9992 -19.1731
38 O2x O 32.5918 -22.0924
39 C1y C 33.3132 -20.8503
40 C8y C 28.9992 -20.8400
41 C8y C 33.3338 -18.3516
42 C8y C 28.2778 -19.5903
43 C1y C 33.3132 -22.5103
44 C1y C 34.0277 -21.2641
45 O1a O 33.3132 -20.0220
46 C8x C 28.2778 -20.4220
47 O1a O 34.0518 -17.9371
48 O1a O 27.5599 -19.1800
49 C1y C 34.0277 -22.0924
50 O1a O 34.7491 -20.8503
51 O1a O 34.7491 -22.5069
52 O2a O 29.0001 -21.6692
53 O7a O 25.5166 -22.0969
54 O1a O 30.4104 -28.2869
55 C7a C 24.8022 -21.6843
56 C1b C 24.0877 -22.0967
57 O6a O 24.8023 -20.8593
58 C6a C 23.3732 -21.6841
59 O6a O 22.6587 -22.0965
60 O6a O 23.3733 -20.8591
BOND 65
1 4 6 2
2 7 8 2
3 8 9 1
4 9 10 2
5 10 11 1
6 11 12 2
7 12 7 1
8 30 35 1
9 31 36 2
10 32 37 1
11 33 38 1
12 33 39 1
13 34 40 1
14 35 41 2
15 37 42 2
16 38 43 1
17 39 44 1
18 39 45 1 #Down
19 40 46 2
20 41 47 1
21 42 48 1
22 43 49 1
23 43 1 1 #Up
24 44 50 1 #Up
25 49 51 1 #Down
26 32 34 2
27 36 41 1
28 42 46 1
29 44 49 1
30 24 25 1
31 24 26 1
32 24 27 2
33 25 28 1
34 25 29 2
35 26 30 2
36 26 31 1
37 27 32 1
38 33 28 1 #Up
39 29 34 1
40 19 20 1 #Down
41 40 52 1
42 18 21 1 #Up
43 17 22 1 #Down
44 16 23 1 #Up
45 14 15 1
46 15 16 1
47 16 17 1
48 17 18 1
49 18 19 1
50 19 14 1
51 14 52 1 #Up
52 23 53 1
53 11 54 1
54 10 13 1
55 53 55 1
56 6 7 1
57 55 56 1
58 1 2 1
59 55 57 2
60 2 3 1
61 56 58 1
62 3 4 1
63 58 59 2
64 3 5 2
65 58 60 1
