ALIGN 22
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 #M1
20 20:P1b 20:P1b #R1
21 22:O1c 21:O1c #M1
22 23:O1c 23:O1c #M1
- 21:O2c * #D1
- * 22:O1c #D1
ENTRY1
COMPOUND
C00002
ATOM 31
1 N4y N 29.4250 -14.6015
2 C8y C 30.4825 -15.3378
3 C1y C 28.1393 -15.0165
4 C8x C 29.9040 -13.2050
5 C8y C 31.7155 -14.4321
6 N5x N 30.6227 -16.7578
7 O2x O 26.9999 -14.1633
8 C1y C 27.7071 -16.2669
9 N5x N 31.3532 -13.2108
10 C8y C 32.9718 -14.9814
11 C8x C 31.9434 -17.3478
12 C1y C 25.8897 -14.9580
13 C1y C 26.3221 -16.2669
14 O1a O 28.5133 -17.4063
15 N5x N 33.1353 -16.4655
16 N1a N 34.0819 -14.1575
17 C1b C 24.5691 -14.5315
18 O1a O 25.8780 -17.5874
19 O2b O 23.5349 -15.4664
20 P1b P 22.1325 -15.4664
21 O2c O 20.7361 -15.4664
22 O1c O 22.1268 -16.8629
23 O1c O 22.1268 -14.0698
24 P1b P 19.3394 -15.4605
25 O2c O 17.9430 -15.4605
26 O1c O 19.3337 -16.8571
27 O1c O 19.3337 -14.0581
28 P1b P 16.5406 -15.4547
29 O1c O 16.5348 -16.8512
30 O1c O 15.1441 -15.4430
31 O1c O 16.5348 -14.0523
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
C00020
ATOM 23
1 N4y N 26.8561 -17.8969
2 C8y C 27.9291 -18.6376
3 C1y C 25.5732 -18.3168
4 C8x C 27.3401 -16.4973
5 C8y C 29.1654 -17.7277
6 N5x N 28.0632 -20.0603
7 O2x O 24.4302 -17.4595
8 C1y C 25.1416 -19.5706
9 N5x N 28.7923 -16.5032
10 C8y C 30.4251 -18.2818
11 C8x C 29.3928 -20.6493
12 C1y C 23.3223 -18.2584
13 C1y C 23.7537 -19.5706
14 O1a O 25.8007 -20.7077
15 N5x N 30.5883 -19.7747
16 N1a N 31.5329 -17.4538
17 C1b C 21.9985 -17.8270
18 O1a O 23.3047 -20.8944
19 O2b O 20.9605 -18.7541
20 P1b P 19.5609 -18.7541
21 O1c O 19.5552 -20.1537
22 O1c O 18.1673 -18.7541
23 O1c O 19.5552 -17.3604
BOND 25
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 5 9 1
24 11 15 1
25 12 13 1