ALIGN 9
1 21:O2c 8:O1c #R1
2 24:P1b 6:P1b #M1
3 25:O2c 2:O2c
4 26:O1c 7:O1c
5 27:O1c 9:O1c
6 28:P1b 1:P1b
7 29:O1c 4:O1c
8 30:O1c 3:O1c
9 31:O1c 5:O1c
- 20: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
C00013
ATOM 9
1 P1b P 20.8276 -16.2868
2 O2c O 22.1198 -16.2985
3 O1c O 19.6172 -16.2985
4 O1c O 20.8859 -17.6960
5 O1c O 20.8625 -14.6847
6 P1b P 23.4941 -16.3043
7 O1c O 23.5409 -17.7017
8 O1c O 24.7806 -16.2868
9 O1c O 23.5115 -14.6787
BOND 8
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 2
5 2 6 1
6 6 7 1
7 6 8 1
8 6 9 2