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 98:O6a
20 20:O6a 99:O6a
21 21:O1a 105:O1a
- * 85:C1y #D1
ENTRY1
COMPOUND
C00270
ATOM 21
1 C1y C -0.2517 0.1552
2 C1y C -0.2517 -0.6759
3 O2x O 0.4690 0.5655
4 C1c C -0.9724 0.5655
5 C1y C 0.4690 -1.0931
6 N1b N -0.9724 -1.0931
7 C1z C 1.1828 0.1552
8 C1c C -0.9690 1.3966
9 O1a O -1.6897 0.1552
10 C1x C 1.1828 -0.6759
11 O1a O 0.4690 -1.9207
12 C5a C -0.9690 -1.9172
13 C6a C 1.7690 0.7448
14 O1a O 1.9793 -0.0586
15 C1b C -1.6897 1.8138
16 O1a O -0.2517 1.8138
17 C1a C -1.6828 -2.3310
18 O5a O -0.2552 -2.3276
19 O6a O 2.5724 0.5345
20 O6a O 1.5448 1.5448
21 O1a O -1.6897 2.6414
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
C06140
ATOM 131
1 C1z C 19.3200 -16.4733
2 O2a O 16.8933 -14.0933
3 O2x O 19.3200 -17.8733
4 C1x C 20.4867 -15.7733
5 C6a C 18.1067 -16.8000
6 C1y C 16.8933 -12.8333
7 C1y C 20.5333 -18.4800
8 C1y C 21.7000 -16.4733
9 C1y C 15.7733 -12.1333
10 C1y C 18.0600 -12.1333
11 C1y C 21.7000 -17.8267
12 C1c C 20.5333 -19.8800
13 O1a O 22.8667 -15.7733
14 C1y C 15.7733 -10.7333
15 O2a O 14.5600 -12.7867
16 C1y C 18.0600 -10.7333
17 O1a O 19.2267 -12.8333
18 N1b N 22.8667 -18.4800
19 C1c C 19.3667 -20.5333
20 O1a O 21.7467 -20.5333
21 O2x O 16.8933 -10.0800
22 C1b C 14.5600 -10.0800
23 C1y C 13.3467 -13.5333
24 O2a O 19.2267 -10.0800
25 C5a C 24.0800 -17.8267
26 O2a O 18.2000 -19.8800
27 C1b C 19.3667 -21.8867
28 C1y C 13.3467 -14.9333
29 O2x O 12.1333 -12.8333
30 C1y C 20.3933 -9.3800
31 O5a O 24.0800 -16.4267
32 C1a C 25.2467 -18.4333
33 O1a O 18.2000 -22.5867
34 C1y C 12.1333 -15.6333
35 N1b N 14.5600 -15.6333
36 C1y C 10.9200 -13.5333
37 C1y C 20.3933 -8.0733
38 C1y C 21.6067 -10.0800
39 C1y C 10.9200 -14.9333
40 O2a O 12.1333 -16.9400
41 C5a C 14.5600 -16.9867
42 C1b C 9.7067 -12.8800
43 O2x O 21.6067 -7.3733
44 C1b C 19.2267 -7.3733
45 C1y C 22.7733 -9.3800
46 O1a O 21.5600 -11.4333
47 O1a O 9.7067 -15.6333
48 C1a C 15.7733 -17.6867
49 O5a O 13.3467 -17.6867
50 C1y C 22.7733 -8.0733
51 O1a O 23.9867 -10.0800
52 O2a O 23.9867 -7.3733
53 C1b C 25.2000 -8.0733
54 C1c C 26.3200 -7.3267
55 C1c C 27.4867 -8.0267
56 N1b N 26.3200 -6.0200
57 C2b C 28.7000 -7.3267
58 O1a O 27.5333 -9.4267
59 C5a C 27.4400 -5.2733
60 C2b C 29.9133 -8.0267
61 O5a O 27.4400 -3.9200
62 R R 28.6533 -5.9733
63 C1b C 31.1267 -7.2800
64 C1b C 32.3400 -7.9800
65 C1b C 33.5533 -7.2800
66 C1b C 34.7667 -7.9333
67 C1b C 35.8867 -7.2333
68 C1b C 37.1000 -7.9333
69 C1b C 38.3133 -7.2333
70 C1b C 39.5267 -7.8867
71 C1b C 40.7400 -7.1867
72 C1b C 41.9533 -7.8867
73 C1b C 43.1667 -7.1867
74 C1b C 44.3800 -7.8400
75 C1a C 45.5000 -7.1400
76 O6a O 17.1733 -15.8200
77 O6a O 17.7333 -18.1533
78 O1a O 18.0133 -8.0267
79 O1a O 13.3467 -10.8267
80 O1a O 8.5400 -13.6267
81 C1y C 10.9200 -17.6400
82 O2x O 9.7067 -16.9400
83 C1y C 8.4933 -17.6400
84 C1y C 8.4933 -19.0400
85 C1y C 9.7067 -19.7400
86 C1y C 10.9200 -19.0400
87 C1b C 7.3267 -16.9400
88 O1a O 7.3733 -19.7867
89 O2a O 9.7067 -21.1400
90 O1a O 12.1333 -19.7400
91 O1a O 6.1133 -17.6400
92 C1z C 8.0267 -22.1667
93 O2x O 6.8600 -21.4667
94 C1x C 8.0267 -23.5667
95 C6a C 9.1933 -22.7733
96 C1y C 5.6467 -22.1667
97 C1y C 6.8600 -24.2667
98 O6a O 10.3600 -22.0733
99 O6a O 9.1933 -24.2200
100 C1y C 5.6467 -23.5667
101 O1a O 6.8600 -25.5733
102 C1c C 4.4333 -21.4200
103 C1c C 4.4333 -20.0200
104 C1b C 3.1733 -19.2733
105 O1a O 3.1733 -17.8267
106 O1a O 3.1733 -22.1667
107 O1a O 5.6467 -19.2733
108 N1b N 4.4333 -24.2667
109 C5a C 4.4333 -25.6667
110 C1a C 3.1733 -26.3667
111 O5a O 5.6467 -26.3667
112 C1z C 15.3533 -23.4267
113 O2x O 14.1400 -24.0800
114 C1x C 16.4733 -24.1267
115 C1y C 14.1400 -25.4800
116 C1y C 16.4733 -25.4333
117 C1y C 15.3067 -26.0867
118 O1a O 17.5933 -26.1333
119 C1c C 12.9267 -26.1333
120 C1c C 11.7133 -25.4333
121 C1b C 10.5000 -26.0867
122 O1a O 9.2867 -25.4333
123 O1a O 12.9267 -27.5800
124 O1a O 11.7133 -24.0333
125 N1b N 15.2600 -27.4867
126 C5a C 16.4733 -28.2333
127 C1a C 16.4733 -29.5867
128 O5a O 17.6867 -27.5333
129 C6a C 14.7000 -22.2133
130 O6a O 15.3067 -21.0933
131 O6a O 13.2533 -22.2133
BOND 137
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
117 112 26 1 #Down
118 112 113 1
119 112 114 1
120 113 115 1
121 114 116 1
122 115 117 1
123 116 118 1 #Down
124 116 117 1
125 115 119 1
126 119 120 1
127 120 121 1
128 121 122 1
129 119 123 1 #Down
130 120 124 1 #Up
131 117 125 1 #Up
132 125 126 1
133 126 127 1
134 126 128 2
135 112 129 1 #Up
136 129 130 1
137 129 131 2
