ALIGN 41
1 1:C1y 1:C1y
2 2:C1y 2:C1y
3 3:C1y 3:C1y
4 4:O2b 4:O2b
5 5:O2x 5:O2x
6 6:C1b 6:C1b
7 7:C1y 7:C1y
8 8:O1a 8:O1a
9 9:P1b 9:P1b
10 10:O2b 10:O2b
11 11:R 11:R
12 12:O2b 12:O2b
13 13:O1c 13:O1c
14 14:O1c 14:O1c
15 15:P1b 15:P1b
16 16:C1b 16:C1b
17 17:O2b 17:O2b
18 18:O1c 18:O1c
19 19:O1c 19:O1c
20 20:C1y 20:C1y
21 21:C1y 21:C1y
22 22:C1y 22:C1y
23 23:O2x 23:O2x
24 24:C1y 24:C1y
25 25:C1y 25:C1y
26 26:C1y 26:C1y
27 27:O7a 27:O7a
28 28:C1y 28:C1y
29 29:O2x 29:O2x
30 30:C1b 30:C1b
31 31:C1y 31:C1y
32 32:O1a 32:O1a
33 33:O1a 33:O1a
34 34:C7a 34:C7a
35 35:R 35:R
36 36:O1a 36:O1a
37 37:R 37:R
38 38:C1c 38:C1c #M1
39 39:O6a 39:O6a
40 40:N1a 40:N1b #R1
41 41:R 41:R
- * 42:C5a #D1
ENTRY1
COMPOUND
C05156
ATOM 41
1 C1y C 0.0828 0.1828
2 C1y C -0.1690 0.9483
3 C1y C 0.9034 0.1828
4 O2b O -0.4862 -0.8586
5 O2x O 0.4759 1.4172
6 C1b C -0.5552 1.7621
7 C1y C 1.1379 0.9379
8 O1a O 1.3931 -0.4552
9 P1b P -0.4862 -1.6655
10 O2b O -1.3552 1.7621
11 R R 1.9069 1.1828
12 O2b O 1.1172 -1.6724
13 O1c O -0.4862 -2.4655
14 O1c O -1.2862 -1.6655
15 P1b P -2.6897 1.7621
16 C1b C 2.0172 -1.6724
17 O2b O -2.6897 2.5655
18 O1c O -2.6241 0.9759
19 O1c O -3.4931 1.7621
20 C1y C 2.5655 -2.4759
21 C1y C -2.6897 3.3621
22 C1y C 2.8172 -3.2414
23 O2x O 3.2138 -2.0069
24 C1y C -2.9379 4.1276
25 C1y C -1.8690 3.3621
26 C1y C 3.6345 -3.2414
27 O7a O 2.2690 -4.1069
28 C1y C 3.8690 -2.4897
29 O2x O -2.2966 4.5966
30 C1b C -3.3207 4.9103
31 C1y C -1.6379 4.1172
32 O1a O -1.4621 2.8448
33 O1a O 4.1138 -3.8897
34 C7a C 1.6138 -3.6414
35 R R 4.5241 -1.8483
36 O1a O -4.1241 4.9103
37 R R -0.8690 4.3621
38 C1c C 0.8448 -3.9069
39 O6a O 1.6138 -2.8414
40 N1a N 0.8379 -4.6966
41 R R 0.1724 -3.4517
BOND 43
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 3 8 1 #Down
8 4 9 1
9 6 10 1
10 7 11 1 #Up
11 9 12 1
12 9 13 1
13 9 14 2
14 10 15 1
15 12 16 1
16 15 17 1
17 15 18 1
18 15 19 2
19 20 16 1 #Up
20 21 17 1 #Down
21 20 22 1
22 20 23 1
23 21 24 1
24 21 25 1
25 22 26 1
26 22 27 1 #Down
27 23 28 1
28 24 29 1
29 24 30 1 #Up
30 25 31 1
31 25 32 1 #Down
32 26 33 1 #Down
33 27 34 1
34 28 35 1 #Up
35 30 36 1
36 31 37 1 #Up
37 34 38 1
38 34 39 2
39 38 40 1 #Up
40 38 41 1
41 5 7 1
42 26 28 1
43 29 31 1
BRACKET 1 -2.0483 1.3379 -2.0483 2.2276
1 0.2517 -1.2000 0.2517 -2.0793
1 n
ENTRY2
COMPOUND
C05157
ATOM 51
1 C1y C 0.7828 1.2483
2 C1y C 0.5345 2.0035
3 C1y C 1.5862 1.2483
4 O2b O 0.2207 0.2207
5 O2x O 1.1690 2.4655
6 C1b C 0.1483 2.8034
7 C1y C 1.8207 1.9931
8 O1a O 2.0586 0.6138
9 P1b P 0.2207 -0.5724
10 O2b O -0.6379 2.8034
11 R R 2.5793 2.2310
12 O2b O 1.8035 -0.5828
13 O1c O 0.2862 -1.3379
14 O1c O -0.5690 -0.5724
15 P1b P -1.9552 2.8034
16 C1b C 2.6897 -0.5828
17 O2b O -1.9552 3.5931
18 O1c O -1.9552 2.0103
19 O1c O -2.7448 2.8034
20 C1y C 3.2310 -1.3759
21 C1y C -1.9552 4.3828
22 C1y C 3.4759 -2.1310
23 O2x O 3.8655 -0.9138
24 C1y C -2.2000 5.1379
25 C1y C -1.1483 4.3828
26 C1y C 4.2828 -2.1310
27 O7a O 2.9345 -2.9828
28 C1y C 4.5138 -1.3862
29 O2x O -1.5655 5.6000
30 C1b C -2.5759 5.9069
31 C1y C -0.9138 5.1276
32 O1a O -0.6759 3.7483
33 O1a O 4.7759 -2.6552
34 C7a C 2.1655 -3.4310
35 R R 5.1621 -0.7517
36 O1a O -3.3655 5.9069
37 R R -0.1552 5.3655
38 C1c C 1.4759 -3.0345
39 O6a O 2.1655 -4.2207
40 N1b N 0.7897 -3.4310
41 R R 1.4793 -2.2414
42 C5a C -0.6241 -2.9207
43 C1c C -1.3103 -3.3172
44 O5a O -0.6276 -2.1310
45 N1b N -2.2138 -3.0345
46 R R -1.3103 -4.1103
47 C5a C -3.2724 -3.4310
48 C1c C -3.9552 -3.0345
49 O5a O -3.2724 -4.2207
50 N1a N -4.6414 -3.4310
51 R R -3.9552 -2.2414
BOND 53
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 3 8 1 #Down
8 4 9 1
9 6 10 1
10 7 11 1 #Up
11 9 12 1
12 9 13 1
13 9 14 2
14 10 15 1
15 12 16 1
16 15 17 1
17 15 18 1
18 15 19 2
19 20 16 1 #Up
20 21 17 1 #Down
21 20 22 1
22 20 23 1
23 21 24 1
24 21 25 1
25 22 26 1
26 22 27 1 #Down
27 23 28 1
28 24 29 1
29 24 30 1 #Up
30 25 31 1
31 25 32 1 #Down
32 26 33 1 #Down
33 27 34 1
34 28 35 1 #Up
35 30 36 1
36 31 37 1 #Up
37 34 38 1
38 34 39 2
39 38 40 1
40 38 41 1 #Up
41 40 42 1
42 42 43 1
43 42 44 2
44 43 45 1
45 43 46 1 #Down
46 45 47 1
47 47 48 1
48 47 49 2
49 48 50 1
50 48 51 1 #Up
51 5 7 1
52 26 28 1
53 29 31 1
BRACKET 1 -2.8793 -3.6517 -2.8793 -2.7621
1 -0.0793 -2.7000 -0.0793 -3.5828
1 n
2 -1.3379 2.3897 -1.3379 3.2483
2 0.9517 -0.1000 0.9517 -0.9724
2 n
