ALIGN 4
1 28:P1b 1:P1b #R1
2 29:O1c 3:O1c #M1
3 30:O1c 4:O1c #M1
4 31:O1c 5:O1c #M1
- 25:O2c * #D1
- * 2:O2b #D1
ENTRY1
COMPOUND
C00081
ATOM 31
1 N4y N 28.6360 -15.8923
2 C8y C 27.3157 -15.4691
3 C1y C 27.5998 -17.9139
4 C8x C 29.4444 -14.7869
5 C8y C 27.3157 -14.0794
6 N5x N 26.1153 -16.1766
7 O2x O 26.4691 -17.0800
8 C1y C 27.1830 -19.1963
9 N5x N 28.6422 -13.6560
10 C8y C 26.1153 -13.3971
11 C8x C 24.9214 -15.4691
12 C1y C 25.3510 -17.8822
13 C1y C 25.7869 -19.1963
14 O1a O 27.9979 -20.3082
15 N4x N 24.9214 -14.0794
16 O5x O 26.1091 -12.1599
17 C1b C 24.0560 -17.4779
18 O1a O 25.0035 -20.3208
19 O2b O 23.0325 -18.0845
20 P1b P 21.6554 -18.0845
21 O2c O 20.2783 -18.0845
22 O1c O 21.6554 -16.5674
23 O1c O 21.6491 -19.4554
24 P1b P 18.9074 -18.0845
25 O2c O 17.5303 -18.0845
26 O1c O 18.9074 -16.5674
27 O1c O 18.9074 -19.4554
28 P1b P 16.1594 -18.0845
29 O1c O 14.7823 -18.0845
30 O1c O 16.1594 -16.5674
31 O1c O 16.1594 -19.4554
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 1
15 10 16 2
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
C00092
ATOM 16
1 P1b P 19.3430 -14.1341
2 O2b O 20.7322 -14.1341
3 O1c O 17.9537 -14.1240
4 O1c O 19.3227 -15.5132
5 O1c O 19.3227 -12.7450
6 C1b C 21.2728 -15.4022
7 C1y C 22.7023 -16.1750
8 C1y C 22.7176 -17.5492
9 O2x O 23.8997 -15.4728
10 C1y C 23.9249 -18.2361
11 O1a O 21.5355 -18.2614
12 C1y C 25.1121 -16.1498
13 C1y C 25.1221 -17.5339
14 O1a O 23.9350 -19.6904
15 O1a O 26.3042 -15.4476
16 O1a O 26.3295 -18.2210
BOND 16
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 2
5 2 6 1
6 7 6 1 #Up
7 7 8 1
8 7 9 1
9 8 10 1
10 8 11 1 #Down
11 9 12 1
12 10 13 1
13 10 14 1 #Up
14 12 15 1 #Either
15 13 16 1 #Down
16 12 13 1
