ALIGN 4
1 28:P1b 41:P1b #R1
2 29:O1c 42:O1c #M1
3 30:O1c 43:O1c #M1
4 31:O1c 44:O1c #M1
- 25:O2c * #D1
- * 30: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
C01138
ATOM 44
1 C1y C 35.8348 -21.2339
2 C1y C 36.2440 -19.9819
3 C1z C 34.5223 -21.2339
4 O2a O 37.5142 -22.3357
5 O2a O 37.7792 -18.6214
6 O2x O 35.1726 -19.2174
7 C1y C 34.1252 -19.9819
8 C4a C 33.2162 -21.9624
9 O1a O 34.5284 -22.4920
10 C1y C 36.4306 -24.4124
11 C1y C 37.7490 -16.9959
12 C1a C 32.8790 -19.5725
13 O4a O 32.0903 -21.2941
14 C1y C 36.4306 -25.7367
15 O2x O 35.2808 -23.7564
16 C1y C 36.6172 -16.3278
17 C1y C 38.8988 -16.3278
18 C1y C 35.2808 -26.4050
19 C1y C 34.1491 -24.4124
20 C1y C 36.6172 -15.0035
21 N1b N 34.7873 -17.1464
22 C1y C 38.8988 -15.0035
23 O1a O 40.0305 -16.9780
24 C1y C 34.1491 -25.7367
25 O1a O 35.2808 -27.7173
26 C1b C 33.0175 -23.7564
27 C1y C 37.7490 -14.3472
28 O1a O 35.7009 -14.2708
29 C2c C 33.6555 -16.4903
30 O2b O 40.0305 -14.3413
31 O1a O 33.0113 -26.3870
32 O1a O 31.8796 -24.4124
33 N1b N 37.7430 -13.0349
34 N1a N 32.5178 -17.1404
35 N2a N 33.6615 -15.1781
36 C2c C 36.6113 -12.3848
37 N2a N 36.6052 -11.0785
38 N1a N 35.4795 -13.0409
39 N1b N 37.6377 -26.4313
40 C1a C 38.8470 -25.7306
41 P1b P 41.4305 -14.3413
42 O1c O 42.8305 -14.3413
43 O1c O 41.4305 -15.7413
44 O1c O 41.4305 -12.9413
BOND 46
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1 #Up
5 2 6 1
6 3 7 1
7 3 8 1 #Up
8 3 9 1
9 10 4 1 #Up
10 11 5 1 #Down
11 7 12 1 #Down
12 8 13 2
13 10 14 1
14 10 15 1
15 11 16 1
16 11 17 1
17 14 18 1
18 15 19 1
19 16 20 1
20 16 21 1 #Up
21 17 22 1
22 17 23 1 #Up
23 18 24 1
24 18 25 1 #Down
25 19 26 1 #Down
26 20 27 1
27 20 28 1 #Down
28 21 29 1
29 22 30 1 #Down
30 24 31 1 #Up
31 26 32 1
32 27 33 1 #Up
33 29 34 1
34 29 35 2
35 33 36 1
36 36 37 2
37 36 38 1
38 6 7 1
39 19 24 1
40 22 27 1
41 14 39 1 #Up
42 39 40 1
43 30 41 1
44 41 42 1
45 41 43 1
46 41 44 2
