ALIGN 60
1 1:C1b 1:C1b
2 2:C1b 2:C1b
3 3:C2c 3:C2c
4 4:C1a 4:C1a
5 5:C1b 5:C1b
6 6:C2b 6:C2b
7 7:O2b 7:O2b
8 8:C1a 8:C1a
9 9:C2c 9:C2c
10 10:C2b 10:C2b
11 11:C1a 11:C1a
12 12:C1b 12:C1b
13 13:C1b 13:C1b
14 14:C2c 14:C2c
15 15:C2b 15:C2b
16 16:C1a 16:C1a
17 17:C1b 17:C1b
18 18:C1b 18:C1b
19 19:C2c 19:C2c
20 20:C2b 20:C2b
21 21:C1a 21:C1a
22 22:P1b 22:P1b #M1
23 23:O1c 23:O2c #R1
24 24:O1c 24:O1c
25 25:O1c 25:O1c
26 26:C1b 41:C1b
27 27:C2c 42:C2c
28 28:C1a 43:C1a
29 29:C1b 44:C1b
30 30:C2b 45:C2b
31 31:C1b 46:C1b
32 32:C2c 47:C2c
33 33:C1a 48:C1a
34 34:C1b 49:C1b
35 35:C2b 50:C2b
36 36:C1b 51:C1b
37 37:C2c 52:C2c
38 38:C1a 53:C1a
39 39:C1b 54:C1b
40 40:C2b 55:C2b
41 41:C1b 56:C1b
42 42:C2c 57:C2c
43 43:C1a 58:C1a
44 44:C1b 59:C1b
45 45:C2b 60:C2b
46 46:C1b 61:C1b
47 47:C2c 62:C2c
48 48:C1a 63:C1a
49 49:C1b 64:C1b
50 50:C2b 65:C2b
51 51:C1b 66:C1b
52 52:C2c 67:C2c
53 53:C1a 68:C1a
54 54:C1b 69:C1b
55 55:C2b 70:C2b
56 56:C1b 71:C1b
57 57:C2c 72:C2c
58 58:C1a 73:C1a
59 59:C1b 74:C1b
60 60:C2b 75:C2b
- * 26:P1b #D1
ENTRY1
COMPOUND
C17556
ATOM 60
1 C1b C 36.2600 -27.5100
2 C1b C 35.2100 -28.2100
3 C2c C 33.9500 -27.5100
4 C1a C 33.9500 -26.1100
5 C1b C 32.7600 -29.6100
6 C2b C 32.7600 -28.2100
7 O2b O 31.0100 -30.6600
8 C1a C 49.9800 -28.2100
9 C2c C 48.7200 -27.5100
10 C2b C 47.4600 -28.2100
11 C1a C 48.7200 -26.1100
12 C1b C 46.2000 -27.5100
13 C1b C 45.0100 -28.2100
14 C2c C 43.7500 -27.5100
15 C2b C 42.4900 -28.2100
16 C1a C 43.7500 -26.1100
17 C1b C 41.2300 -27.5100
18 C1b C 40.0400 -28.2100
19 C2c C 38.7800 -27.5100
20 C2b C 37.5200 -28.2100
21 C1a C 38.7800 -26.1100
22 P1b P 29.5400 -30.6600
23 O1c O 28.0700 -30.6600
24 O1c O 29.5400 -29.1900
25 O1c O 29.5400 -32.1300
26 C1b C 35.2100 -28.2100
27 C2c C 33.9500 -27.5100
28 C1a C 33.9500 -26.1100
29 C1b C 32.7600 -29.6100
30 C2b C 32.7600 -28.2100
31 C1b C 35.2100 -28.2100
32 C2c C 33.9500 -27.5100
33 C1a C 33.9500 -26.1100
34 C1b C 32.7600 -29.6100
35 C2b C 32.7600 -28.2100
36 C1b C 35.2100 -28.2100
37 C2c C 33.9500 -27.5100
38 C1a C 33.9500 -26.1100
39 C1b C 32.7600 -29.6100
40 C2b C 32.7600 -28.2100
41 C1b C 35.2100 -28.2100
42 C2c C 33.9500 -27.5100
43 C1a C 33.9500 -26.1100
44 C1b C 32.7600 -29.6100
45 C2b C 32.7600 -28.2100
46 C1b C 35.2100 -28.2100
47 C2c C 33.9500 -27.5100
48 C1a C 33.9500 -26.1100
49 C1b C 32.7600 -29.6100
50 C2b C 32.7600 -28.2100
51 C1b C 35.2100 -28.2100
52 C2c C 33.9500 -27.5100
53 C1a C 33.9500 -26.1100
54 C1b C 32.7600 -29.6100
55 C2b C 32.7600 -28.2100
56 C1b C 35.2100 -28.2100
57 C2c C 33.9500 -27.5100
58 C1a C 33.9500 -26.1100
59 C1b C 32.7600 -29.6100
60 C2b C 32.7600 -28.2100
BOND 59
1 12 13 1
2 13 14 1
3 14 15 2
4 14 16 1
5 15 17 1
6 10 12 1
7 8 9 1
8 9 10 2
9 17 18 1
10 18 19 1
11 19 20 2
12 19 21 1
13 20 1 1
14 9 11 1
15 7 22 1
16 22 23 1
17 22 24 1
18 22 25 2
19 1 2 1
20 3 4 1
21 3 2 1
22 5 6 1
23 6 3 2
24 5 26 1
25 27 28 1
26 27 26 1
27 29 30 1
28 30 27 2
29 29 31 1
30 32 33 1
31 32 31 1
32 34 35 1
33 35 32 2
34 34 36 1
35 37 38 1
36 37 36 1
37 39 40 1
38 40 37 2
39 39 41 1
40 42 43 1
41 42 41 1
42 44 45 1
43 45 42 2
44 44 46 1
45 47 48 1
46 47 46 1
47 49 50 1
48 50 47 2
49 49 51 1
50 52 53 1
51 52 51 1
52 54 55 1
53 55 52 2
54 54 56 1
55 57 58 1
56 57 56 1
57 59 60 1
58 60 57 2
59 59 7 1
ENTRY2
COMPOUND
C19772
ATOM 75
1 C1b C 22.6100 -15.0500
2 C1b C 21.5600 -15.7500
3 C2c C 20.3000 -15.0500
4 C1a C 20.3000 -13.6500
5 C1b C 19.1100 -17.1500
6 C2b C 19.1100 -15.7500
7 O2b O 17.3600 -18.2000
8 C1a C 36.3300 -15.7500
9 C2c C 35.0700 -15.0500
10 C2b C 33.8100 -15.7500
11 C1a C 35.0700 -13.6500
12 C1b C 32.5500 -15.0500
13 C1b C 31.3600 -15.7500
14 C2c C 30.1000 -15.0500
15 C2b C 28.8400 -15.7500
16 C1a C 30.1000 -13.6500
17 C1b C 27.5800 -15.0500
18 C1b C 26.3900 -15.7500
19 C2c C 25.1300 -15.0500
20 C2b C 23.8700 -15.7500
21 C1a C 25.1300 -13.6500
22 P1b P 15.8900 -18.2000
23 O2c O 14.4200 -18.2000
24 O1c O 15.8900 -16.7300
25 O1c O 15.8900 -19.6700
26 P1b P 12.9500 -18.2000
27 O2b O 11.4800 -18.2000
28 O1c O 12.9500 -16.7300
29 O1c O 12.9500 -19.6700
30 C1y C 10.2676 -18.9000
31 O2x O 9.0721 -18.2096
32 C1y C 7.8596 -18.9095
33 C1y C 7.8594 -20.3095
34 C1y C 9.0549 -20.9999
35 C1y C 10.2674 -20.3000
36 C1b C 6.6471 -18.2095
37 O1a O 9.0549 -22.3999
38 O1a O 6.6470 -21.0095
39 O1a O 11.4798 -21.0000
40 O1a O 5.4347 -18.9095
41 C1b C 21.5600 -15.7500
42 C2c C 20.3000 -15.0500
43 C1a C 20.3000 -13.6500
44 C1b C 19.1100 -17.1500
45 C2b C 19.1100 -15.7500
46 C1b C 21.5600 -15.7500
47 C2c C 20.3000 -15.0500
48 C1a C 20.3000 -13.6500
49 C1b C 19.1100 -17.1500
50 C2b C 19.1100 -15.7500
51 C1b C 21.5600 -15.7500
52 C2c C 20.3000 -15.0500
53 C1a C 20.3000 -13.6500
54 C1b C 19.1100 -17.1500
55 C2b C 19.1100 -15.7500
56 C1b C 21.5600 -15.7500
57 C2c C 20.3000 -15.0500
58 C1a C 20.3000 -13.6500
59 C1b C 19.1100 -17.1500
60 C2b C 19.1100 -15.7500
61 C1b C 21.5600 -15.7500
62 C2c C 20.3000 -15.0500
63 C1a C 20.3000 -13.6500
64 C1b C 19.1100 -17.1500
65 C2b C 19.1100 -15.7500
66 C1b C 21.5600 -15.7500
67 C2c C 20.3000 -15.0500
68 C1a C 20.3000 -13.6500
69 C1b C 19.1100 -17.1500
70 C2b C 19.1100 -15.7500
71 C1b C 21.5600 -15.7500
72 C2c C 20.3000 -15.0500
73 C1a C 20.3000 -13.6500
74 C1b C 19.1100 -17.1500
75 C2b C 19.1100 -15.7500
BOND 75
1 12 13 1
2 13 14 1
3 14 15 2
4 14 16 1
5 15 17 1
6 10 12 1
7 8 9 1
8 9 10 2
9 17 18 1
10 18 19 1
11 19 20 2
12 19 21 1
13 20 1 1
14 9 11 1
15 7 22 1
16 22 23 1
17 22 24 1
18 22 25 2
19 23 26 1
20 26 27 1
21 26 28 1
22 26 29 2
23 30 27 1 #Down
24 30 31 1
25 31 32 1
26 32 33 1
27 33 34 1
28 34 35 1
29 30 35 1
30 32 36 1 #Up
31 34 37 1 #Up
32 33 38 1 #Down
33 35 39 1 #Down
34 36 40 1
35 1 2 1
36 3 4 1
37 3 2 1
38 5 6 1
39 6 3 2
40 5 41 1
41 42 43 1
42 42 41 1
43 44 45 1
44 45 42 2
45 44 46 1
46 47 48 1
47 47 46 1
48 49 50 1
49 50 47 2
50 49 51 1
51 52 53 1
52 52 51 1
53 54 55 1
54 55 52 2
55 54 56 1
56 57 58 1
57 57 56 1
58 59 60 1
59 60 57 2
60 59 61 1
61 62 63 1
62 62 61 1
63 64 65 1
64 65 62 2
65 64 66 1
66 67 68 1
67 67 66 1
68 69 70 1
69 70 67 2
70 69 71 1
71 72 73 1
72 72 71 1
73 74 75 1
74 75 72 2
75 74 7 1
