ALIGN 16
1 19:O2c 12:O1c #R1
2 22:P1b 8:P1b #M1
3 23:O2b 4:O2b
4 24:O1c 13:O1c
5 25:O1c 14:O1c
6 26:C1y 1:C1y
7 27:O2x 2:O2x
8 28:C1y 3:C1y
9 29:C1y 5:C1y
10 30:C1y 6:C1y
11 31:O1a 7:O1a
12 32:C1y 9:C1y
13 33:C1b 10:C1b
14 34:O1a 11:O1a
15 35:O1a 15:O1a
16 36:O1a 16:O1a
- 18:P1b * #D1
ENTRY1
COMPOUND
C00052
ATOM 36
1 C1y C 28.5316 -18.1619
2 N4y N 29.6016 -15.9335
3 O2x O 27.4111 -17.3437
4 C1y C 28.1287 -19.4397
5 C8y C 28.4246 -15.2285
6 C8x C 30.8103 -15.2285
7 C1y C 26.3158 -18.1305
8 C1y C 26.7627 -19.4397
9 O1a O 28.9406 -20.5476
10 N4x N 28.4246 -13.8437
11 O5x O 27.2348 -15.9021
12 C8x C 30.8103 -13.8437
13 C1b C 25.0128 -17.7150
14 O1a O 25.9571 -20.5539
15 C8y C 29.6079 -13.1577
16 O2b O 24.7233 -16.3806
17 O5x O 29.6079 -11.9954
18 P1b P 23.3511 -16.3742
19 O2c O 21.9787 -16.3742
20 O1c O 23.3511 -14.9382
21 O1c O 23.4147 -17.7464
22 P1b P 20.6129 -16.3742
23 O2b O 19.2343 -16.3680
24 O1c O 20.6129 -14.9382
25 O1c O 20.6129 -17.7464
26 C1y C 18.0509 -17.0540
27 O2x O 16.8548 -16.3680
28 C1y C 18.0509 -18.4264
29 C1y C 15.6652 -17.0540
30 C1y C 16.8548 -19.1062
31 O1a O 19.2343 -19.1062
32 C1y C 15.6652 -18.4264
33 C1b C 14.4943 -16.3680
34 O1a O 16.8548 -20.4722
35 O1a O 14.4943 -19.1062
36 O1a O 13.4495 -17.2555
BOND 38
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 4 9 1 #Down
9 5 10 1
10 5 11 2
11 6 12 2
12 7 13 1 #Up
13 8 14 1 #Down
14 10 15 1
15 13 16 1
16 15 17 2
17 16 18 1
18 18 19 1
19 18 20 1
20 18 21 2
21 19 22 1
22 22 23 1
23 22 24 1
24 22 25 2
25 23 26 1
26 26 27 1
27 26 28 1
28 27 29 1
29 28 30 1
30 28 31 1 #Down
31 29 32 1
32 29 33 1 #Up
33 30 34 1 #Up
34 32 35 1 #Up
35 33 36 1
36 7 8 1
37 12 15 1
38 30 32 1
ENTRY2
COMPOUND
C00446
ATOM 16
1 C1y C 22.5082 -15.4748
2 O2x O 21.2855 -14.7696
3 C1y C 22.5082 -16.8788
4 O2b O 23.7309 -14.7696
5 C1y C 20.0626 -15.4748
6 C1y C 21.2855 -17.5904
7 O1a O 23.7309 -17.5904
8 P1b P 25.1348 -14.7696
9 C1y C 20.0626 -16.8788
10 C1b C 18.8594 -14.7696
11 O1a O 21.2855 -18.9941
12 O1c O 26.5451 -14.7696
13 O1c O 25.1348 -13.2257
14 O1c O 25.1348 -16.1799
15 O1a O 18.8594 -17.5904
16 O1a O 17.7985 -15.5007
BOND 16
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1 #Up
11 8 12 1
12 8 13 1
13 8 14 2
14 9 15 1 #Up
15 10 16 1
16 6 9 1
