ALIGN 27
1 1:N4y 1:N4y
2 2:C8y 2:C8y
3 3:C1y 3:C1y
4 4:C8x 4:C8x
5 5:C8y 5:C8y
6 6:N5x 6:N5x
7 7:O2x 7:O2x
8 8:C1y 8:C1y
9 9:N5x 9:N5x
10 10:C8y 10:C8y
11 11:C8x 11:C8x
12 12:C1y 12:C1y
13 13:C1y 13:C1y
14 14:O1a 14:O1a
15 15:N5x 15:N5x
16 16:N1a 16:N1a
17 17:C1b 17:C1b
18 18:O1a 18:O1a
19 19:O2b 19:O2b
20 20:P1b 20:P1b
21 21:O2c 21:O2c
22 22:O1c 22:O1c
23 23:O1c 23:O1c
24 24:P1b 24:P1b #M1
25 25:O2c 26:O1c #R1
26 26:O1c 25:O1c
27 27:O1c 27:O1c
- 28:P1b * #D1
ENTRY1
COMPOUND
C00002
ATOM 31
1 N4y N 7.4091 -11.6324
2 C8y C 8.0332 -12.0669
3 C1y C 6.6504 -11.8773
4 C8x C 7.6918 -10.8083
5 C8y C 8.7608 -11.5324
6 N5x N 8.1159 -12.9049
7 O2x O 5.9780 -11.3738
8 C1y C 6.3953 -12.6152
9 N5x N 8.5470 -10.8117
10 C8y C 9.5022 -11.8566
11 C8x C 8.8953 -13.2531
12 C1y C 5.3228 -11.8428
13 C1y C 5.5780 -12.6152
14 O1a O 6.8711 -13.2876
15 N5x N 9.5987 -12.7324
16 N1a N 10.1573 -11.3704
17 C1b C 4.5435 -11.5911
18 O1a O 5.3159 -13.3945
19 O2b O 3.9332 -12.1428
20 P1b P 3.1056 -12.1428
21 O2c O 2.2815 -12.1428
22 O1c O 3.1022 -12.9669
23 O1c O 3.1022 -11.3186
24 P1b P 1.4573 -12.1393
25 O2c O 0.6332 -12.1393
26 O1c O 1.4539 -12.9635
27 O1c O 1.4539 -11.3117
28 P1b P -0.1944 -12.1359
29 O1c O -0.1978 -12.9600
30 O1c O -1.0185 -12.1290
31 O1c O -0.1978 -11.3083
BOND 33
1 1 2 1
2 3 1 1 #Up
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 7 12 1
12 8 13 1
13 8 14 1 #Down
14 10 15 2
15 10 16 1
16 12 17 1 #Up
17 13 18 1 #Down
18 17 19 1
19 19 20 1
20 20 21 1
21 20 22 1
22 20 23 2
23 21 24 1
24 24 25 1
25 24 26 1
26 24 27 2
27 25 28 1
28 28 29 1
29 28 30 1
30 28 31 2
31 5 9 1
32 11 15 1
33 12 13 1
ENTRY2
COMPOUND
C00008
ATOM 27
1 N4y N 1.7138 0.4759
2 C8y C 2.3448 0.0379
3 C1y C 0.9517 0.2276
4 C8x C 1.9966 1.3035
5 C8y C 3.0759 0.5759
6 N5x N 2.4241 -0.8069
7 O2x O 0.2759 0.7310
8 C1y C 0.6931 -0.5172
9 N5x N 2.8552 1.3000
10 C8y C 3.8207 0.2448
11 C8x C 3.2103 -1.1552
12 C1y C -0.3793 0.2621
13 C1y C -0.1241 -0.5172
14 O1a O 1.1724 -1.1897
15 N5x N 3.9138 -0.6345
16 N1a N 4.4759 0.7345
17 C1b C -1.1621 0.5172
18 O1a O -0.3897 -1.2966
19 O2b O -1.7759 -0.0345
20 P1b P -2.6034 -0.0345
21 O2c O -3.4276 -0.0345
22 O1c O -2.6069 -0.8586
23 O1c O -2.6069 0.7897
24 P1b P -4.2517 -0.0310
25 O1c O -4.2552 -0.8552
26 O1c O -5.0759 -0.0310
27 O1c O -4.2552 0.7966
BOND 29
1 1 2 1
2 3 1 1 #Up
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 7 12 1
12 8 13 1
13 8 14 1 #Down
14 10 15 2
15 10 16 1
16 12 17 1 #Up
17 13 18 1 #Down
18 17 19 1
19 19 20 1
20 20 21 1
21 20 22 1
22 20 23 2
23 21 24 1
24 24 25 1
25 24 26 1
26 24 27 2
27 5 9 1
28 11 15 1
29 12 13 1