ALIGN 8
1 24:P1b 15:P1b #R1
2 25:O2c 16:O2c #M1
3 26:O1c 17:O1c #M1
4 27:O1c 18:O1c #M1
5 28:P1b 19:P1b
6 29:O1c 20:O1c
7 30:O1c 21:O1c
8 31:O1c 22:O1c
- 21:O2c * #D1
- * 14:O2b #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
C04807
ATOM 22
1 C8y C 21.4017 -17.2333
2 C8y C 21.4017 -15.8264
3 N2x N 20.1802 -17.9433
4 C8y C 22.6294 -17.9433
5 N1x N 20.1802 -15.1293
6 N5x N 22.6231 -15.1102
7 C2y C 18.9779 -17.2333
8 N5x N 23.8574 -17.2398
9 O1a O 22.6294 -19.3311
10 C1x C 18.9779 -15.8264
11 C8y C 23.8510 -15.8201
12 C1b C 17.7692 -17.9240
13 N1a N 25.0532 -15.1165
14 O2b O 16.5669 -17.2205
15 P1b P 15.1728 -17.2205
16 O2c O 13.7850 -17.2205
17 O1c O 15.1791 -15.8264
18 O1c O 15.1728 -18.6083
19 P1b P 12.3909 -17.2205
20 O1c O 11.0031 -17.2205
21 O1c O 12.3972 -15.8264
22 O1c O 12.3909 -18.6083
BOND 23
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 4 8 2
8 4 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 11 13 1
13 12 14 1
14 14 15 1
15 15 16 1
16 15 17 1
17 15 18 2
18 16 19 1
19 19 20 1
20 19 21 1
21 19 22 2
22 7 10 1
23 8 11 1
