ALIGN 25
1 1:C1y 1:C1y
2 2:N4y 2:N4y
3 3:O2x 3:O2x
4 4:C1y 4:C1y
5 5:C8y 5:C8y
6 6:C8x 6:C8x
7 7:C1y 7:C1y
8 8:C1y 8:C1y
9 9:O1a 9:O1a
10 10:N4x 10:N4x
11 11:O5x 11:O5x
12 12:C8x 12:C8x
13 13:C1b 13:C1b
14 14:O1a 14:O1a
15 15:C8y 15:C8y
16 16:O2b 16:O2b
17 17:O5x 17:O5x
18 18:P1b 18:P1b
19 19:O2c 19:O2c
20 20:O1c 20:O1c
21 21:O1c 21:O1c
22 22:P1b 22:P1b #M1
23 23:O1c 23:O2b #R1
24 24:O1c 24:O1c
25 25:O1c 25:O1c
- * 30:C1y #D1
ENTRY1
COMPOUND
C00015
ATOM 25
1 C1y C 1.2759 0.1552
2 N4y N 2.0690 0.4138
3 O2x O 0.6310 0.6276
4 C1y C 1.0345 -0.6552
5 C8y C 2.6897 -0.1379
6 C8x C 2.2414 1.2241
7 C1y C -0.0414 0.1345
8 C1y C 0.2034 -0.6552
9 O1a O 1.5207 -1.3207
10 N4x N 3.4793 0.1241
11 O5x O 2.5241 -0.9448
12 C8x C 3.0207 1.4897
13 C1b C -0.8310 0.3897
14 O1a O -0.2862 -1.3172
15 C8y C 3.6483 0.9345
16 O2b O -1.4172 -0.1862
17 O5x O 4.4345 1.1931
18 P1b P -2.2414 -0.1862
19 O2c O -3.0655 -0.1862
20 O1c O -2.2448 -1.0103
21 O1c O -2.2448 0.6379
22 P1b P -3.8897 -0.1828
23 O1c O -3.8966 -1.0069
24 O1c O -4.7172 -0.1828
25 O1c O -3.8966 0.6448
BOND 26
1 1 2 1 #Up
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 7 8 1
26 12 15 1
ENTRY2
COMPOUND
C16154
ATOM 36
1 C1y C 36.8864 -28.0673
2 N4y N 38.2163 -27.5773
3 O2x O 35.8365 -27.2274
4 C1y C 36.4664 -29.3972
5 C8y C 39.2661 -28.5572
6 C8x C 38.4962 -26.2475
7 C1y C 34.6466 -28.0673
8 C1y C 35.0666 -29.3972
9 O1a O 37.3063 -30.5170
10 N4x N 40.5960 -28.0673
11 O5x O 38.9862 -29.8871
12 C8x C 39.8261 -25.7575
13 C1b C 33.3167 -27.6473
14 O1a O 34.2266 -30.5170
15 C8y C 40.9460 -26.7374
16 O2b O 32.3368 -28.6272
17 O5x O 42.2759 -26.2475
18 P1b P 30.9370 -28.6272
19 O2c O 29.5371 -28.6272
20 O1c O 30.9370 -30.0271
21 O1c O 30.9370 -27.2274
22 P1b P 28.1372 -28.6272
23 O2b O 26.8074 -28.6972
24 O1c O 28.1372 -30.0271
25 O1c O 28.1372 -27.2274
26 C1y C 24.2876 -31.4270
27 C1y C 25.5475 -30.7270
28 C1y C 23.0977 -30.7270
29 O1a O 24.2876 -32.8268
30 C1y C 25.5475 -29.3272
31 O1a O 26.7374 -31.4270
32 C1x C 23.0977 -29.3272
33 N1b N 21.9078 -31.4270
34 O2x O 24.2876 -28.6272
35 C4a C 20.6927 -30.7385
36 O4a O 19.5101 -31.4343
BOND 38
1 1 2 1 #Up
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 7 8 1
26 12 15 1
27 26 27 1
28 26 28 1
29 26 29 1 #Up
30 27 30 1
31 27 31 1 #Down
32 28 32 1
33 28 33 1 #Up
34 30 34 1
35 30 23 1 #Down
36 32 34 1
37 33 35 1
38 35 36 2
