ALIGN 21
1 1:C1y 96:C1y
2 2:C1y 100:C1y
3 3:O2x 93:O2x
4 4:C1c 102:C1c
5 5:C1y 97:C1y
6 6:N1b 108:N1b
7 7:C1z 92:C1z #M1
8 8:C1c 103:C1c
9 9:O1a 106:O1a
10 10:C1x 94:C1x
11 11:O1a 101:O1a
12 12:C5a 109:C5a
13 13:C6a 95:C6a
14 14:O1a 89:O2a #R1
15 15:C1b 104:C1b
16 16:O1a 107:O1a
17 17:C1a 110:C1a
18 18:O5a 111:O5a
19 19:O6a 99:O6a
20 20:O6a 98:O6a
21 21:O1a 105:O1a
- * 85:C1y #D1
ENTRY1
COMPOUND
C00270
ATOM 21
1 C1y C 24.4948 -15.8378
2 C1y C 24.4948 -17.2419
3 O2x O 25.7124 -15.1446
4 C1c C 23.2771 -15.1446
5 C1y C 25.7124 -17.9468
6 N1b N 23.2771 -17.9468
7 C1z C 26.9183 -15.8378
8 C1c C 23.2829 -13.7404
9 O1a O 22.0652 -15.8378
10 C1x C 26.9183 -17.2419
11 O1a O 25.7124 -19.3450
12 C5a C 23.2829 -19.3391
13 C6a C 27.9087 -14.8417
14 O1a O 28.2640 -16.1990
15 C1b C 22.0652 -13.0356
16 O1a O 24.4948 -13.0356
17 C1a C 22.0769 -20.0382
18 O5a O 24.4888 -20.0325
19 O6a O 29.2661 -15.1970
20 O6a O 27.5299 -13.4901
21 O1a O 22.0652 -11.6373
BOND 21
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 4 8 1
8 4 9 1 #Down
9 5 10 1
10 5 11 1 #Down
11 6 12 1
12 7 13 1 #Either
13 7 14 1
14 8 15 1
15 8 16 1 #Up
16 12 17 1
17 12 18 2
18 13 19 1
19 13 20 2
20 15 21 1
21 7 10 1
ENTRY2
COMPOUND
C04927
ATOM 111
1 C1z C 17.8869 -19.6890
2 O2a O 15.4260 -17.2745
3 O2x O 17.8869 -21.0819
4 C1x C 19.0477 -18.9925
5 C6a C 16.6797 -20.0140
6 C1y C 15.4260 -16.0208
7 C1y C 19.0942 -21.6856
8 C1y C 20.2549 -19.6890
9 C1y C 14.3116 -15.3243
10 C1y C 16.6332 -15.3243
11 C1y C 20.2549 -21.0355
12 C1c C 19.0942 -23.0786
13 O1a O 21.4158 -18.9925
14 C1y C 14.3116 -13.9314
15 O2a O 13.1044 -15.9744
16 C1y C 16.6332 -13.9314
17 O1a O 17.7940 -16.0208
18 N1b N 21.4158 -21.6856
19 C1c C 17.9333 -23.7286
20 O1a O 20.3014 -23.7286
21 O2x O 15.4260 -13.2813
22 C1b C 13.1044 -13.2813
23 C1y C 11.8971 -16.7173
24 O2a O 17.7940 -13.2813
25 C5a C 22.6230 -21.0355
26 O1a O 16.7725 -23.0786
27 C1b C 17.9333 -25.0751
28 C1y C 11.8971 -18.1102
29 O2x O 10.6899 -16.0208
30 C1y C 18.9549 -12.5849
31 O5a O 22.6230 -19.6425
32 C1a C 23.7838 -21.6391
33 O1a O 16.7725 -25.7715
34 C1y C 10.6899 -18.8067
35 N1b N 13.1044 -18.8067
36 C1y C 9.4827 -16.7173
37 C1y C 18.9549 -11.2847
38 C1y C 20.1621 -13.2813
39 C1y C 9.4827 -18.1102
40 O2a O 10.6899 -20.1533
41 C5a C 13.1044 -20.1997
42 C1b C 8.2754 -16.0673
43 O2x O 20.1621 -10.5882
44 C1b C 17.7940 -10.5882
45 C1y C 21.3229 -12.5849
46 O1a O 20.1156 -14.6278
47 O1a O 8.2754 -18.8067
48 C1a C 14.3116 -20.8962
49 O5a O 11.8971 -20.8962
50 C1y C 21.3229 -11.2847
51 O1a O 22.5301 -13.2813
52 O2a O 22.5301 -10.5882
53 C1b C 23.7373 -11.2847
54 C1c C 24.8517 -10.5419
55 C1c C 26.0590 -11.2384
56 N1b N 24.8517 -9.1953
57 C2b C 27.2662 -10.5419
58 O1a O 26.1054 -12.6313
59 C5a C 26.0125 -8.4524
60 C2b C 28.4734 -11.2384
61 O5a O 26.0125 -7.1058
62 R R 27.2197 -9.1489
63 C1b C 29.6807 -10.4954
64 C1b C 30.8879 -11.1919
65 C1b C 32.0951 -10.4954
66 C1b C 33.3024 -11.1454
67 C1b C 34.4631 -10.4489
68 C1b C 35.6704 -11.1454
69 C1b C 36.8776 -10.4489
70 C1b C 38.0849 -11.0991
71 C1b C 39.2922 -10.4026
72 C1b C 40.4994 -11.0991
73 C1b C 41.7066 -10.4026
74 C1b C 42.9139 -11.0526
75 C1a C 44.0746 -10.3561
76 O6a O 15.7046 -19.0390
77 O6a O 16.3083 -21.3605
78 O1a O 16.5868 -11.2384
79 O1a O 11.8971 -14.0243
80 O1a O 7.1147 -16.8102
81 C1y C 9.4827 -20.8498
82 O2x O 8.2754 -20.1533
83 C1y C 7.0682 -20.8498
84 C1y C 7.0682 -22.2428
85 C1y C 8.2754 -22.9393
86 C1y C 9.4827 -22.2428
87 C1b C 5.8610 -20.1533
88 O1a O 5.9074 -22.9856
89 O2a O 8.2754 -24.3322
90 O1a O 10.6899 -22.9393
91 O1a O 4.6537 -20.8498
92 C1z C 6.5575 -25.3537
93 O2x O 5.3967 -24.6572
94 C1x C 6.5575 -26.7466
95 C6a C 7.7647 -25.9573
96 C1y C 4.1895 -25.3537
97 C1y C 5.3967 -27.4431
98 O6a O 8.9255 -25.2608
99 O6a O 7.7647 -27.3967
100 C1y C 4.1895 -26.7466
101 O1a O 5.3967 -28.7897
102 C1c C 2.9822 -24.6108
103 C1c C 2.9822 -23.2178
104 C1b C 1.7285 -22.4749
105 O1a O 1.7285 -21.0355
106 O1a O 1.7285 -25.3537
107 O1a O 4.1895 -22.4749
108 N1b N 2.9822 -27.4431
109 C5a C 2.9822 -28.8825
110 C1a C 1.7285 -29.5790
111 O5a O 4.1895 -29.5790
BOND 116
1 1 2 1 #Down
2 1 3 1
3 1 4 1
4 1 5 1 #Up
5 6 2 1 #Up
6 3 7 1
7 4 8 1
8 6 9 1
9 6 10 1
10 7 11 1
11 7 12 1
12 8 13 1 #Down
13 9 14 1
14 9 15 1 #Up
15 10 16 1
16 10 17 1 #Down
17 11 18 1 #Up
18 12 19 1
19 12 20 1 #Down
20 14 21 1
21 14 22 1 #Up
22 23 15 1 #Up
23 16 24 1 #Up
24 18 25 1
25 19 26 1 #Up
26 19 27 1
27 23 28 1
28 23 29 1
29 30 24 1 #Down
30 25 31 2
31 25 32 1
32 27 33 1
33 28 34 1
34 28 35 1 #Down
35 29 36 1
36 30 37 1
37 30 38 1
38 34 39 1
39 34 40 1 #Up
40 35 41 1
41 36 42 1 #Up
42 37 43 1
43 37 44 1 #Up
44 38 45 1
45 38 46 1 #Up
46 39 47 1 #Up
47 41 48 1
48 41 49 2
49 43 50 1
50 45 51 1 #Down
51 50 52 1 #Up
52 8 11 1
53 16 21 1
54 36 39 1
55 45 50 1
56 52 53 1
57 53 54 1
58 54 55 1
59 54 56 1 #Down
60 55 57 1
61 55 58 1 #Up
62 56 59 1
63 57 60 2
64 59 61 2
65 59 62 1
66 60 63 1
67 63 64 1
68 64 65 1
69 65 66 1
70 66 67 1
71 67 68 1
72 68 69 1
73 69 70 1
74 70 71 1
75 71 72 1
76 72 73 1
77 73 74 1
78 74 75 1
79 5 76 1
80 5 77 2
81 44 78 1
82 22 79 1
83 42 80 1
84 81 40 1 #Up
85 81 82 1
86 82 83 1
87 83 84 1
88 84 85 1
89 85 86 1
90 81 86 1
91 83 87 1 #Up
92 84 88 1 #Up
93 85 89 1 #Up
94 86 90 1 #Down
95 87 91 1
96 92 93 1
97 92 89 1 #Down
98 92 94 1
99 92 95 1 #Up
100 93 96 1
101 94 97 1
102 95 98 1
103 95 99 2
104 96 100 1
105 97 101 1 #Down
106 97 100 1
107 96 102 1
108 102 103 1
109 103 104 1
110 104 105 1
111 102 106 1 #Down
112 103 107 1 #Up
113 100 108 1 #Up
114 108 109 1
115 109 110 1
116 109 111 2
