ALIGN 25
1 1:O2x 1:O2x
2 2:C1y 2:C1y
3 3:C1y 3:C1y
4 4:C1y 4:C1y
5 5:C1y 5:C1y
6 6:N5x 6:N5x
7 7:C8x 7:C8x
8 8:N5x 8:N5x
9 9:C8y 9:C8y
10 10:C8y 10:C8y
11 11:C8y 11:C8y
12 12:N4y 12:N4y
13 13:C8x 13:C8x
14 14:N5x 14:N5x
15 15:N1b 15:N1b
16 16:C1b 16:C1b
17 17:C2b 17:C2b
18 18:C2c 18:C2c
19 19:C1b 19:C1b
20 20:C1a 20:C1a
21 21:C1b 21:C1b #M1
22 22:O1a 22:O1a
23 23:O1a 23:O1a
24 24:O2b 25:O1a #R1
25 29:O1a 24:O1a
- 25:P1b * #D1
ENTRY1
COMPOUND
C16441
ATOM 29
1 O2x O 33.3145 -23.8333
2 C1y C 32.2137 -24.6982
3 C1y C 32.6959 -26.0125
4 C1y C 34.0950 -25.9599
5 C1y C 34.4772 -24.6131
6 N5x N 31.7100 -20.5800
7 C8x C 31.7100 -21.9800
8 N5x N 32.9224 -22.6800
9 C8y C 34.1349 -21.9800
10 C8y C 34.1349 -20.5800
11 C8y C 32.9224 -19.8800
12 N4y N 35.4664 -22.4126
13 C8x C 36.2893 -21.2800
14 N5x N 35.4664 -20.1474
15 N1b N 32.9224 -18.4802
16 C1b C 34.1349 -17.7802
17 C2b C 34.1349 -16.3802
18 C2c C 35.3661 -15.6691
19 C1b C 36.5711 -16.3648
20 C1a C 35.3658 -14.2801
21 C1b C 31.0012 -23.9982
22 O1a O 35.0849 -26.9499
23 O1a O 31.7060 -27.0025
24 O2b O 29.6012 -23.9982
25 P1b P 28.2012 -23.9982
26 O1c O 28.2012 -22.5982
27 O1c O 28.2012 -25.3982
28 O1c O 26.8100 -23.9982
29 O1a O 37.7835 -15.6648
BOND 31
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 6 7 1
7 7 8 2
8 8 9 1
9 9 10 2
10 10 11 1
11 6 11 2
12 9 12 1
13 12 13 1
14 13 14 2
15 10 14 1
16 11 15 1
17 15 16 1
18 16 17 1
19 17 18 2
20 18 19 1
21 18 20 1
22 5 12 1 #Up
23 2 21 1 #Up
24 4 22 1 #Down
25 3 23 1 #Down
26 21 24 1
27 24 25 1
28 25 26 1
29 25 27 1
30 25 28 2
31 19 29 1
ENTRY2
COMPOUND
C16449
ATOM 25
1 O2x O 38.2298 -25.3934
2 C1y C 37.1540 -26.2387
3 C1y C 37.6253 -27.5233
4 C1y C 38.9927 -27.4718
5 C1y C 39.3662 -26.1556
6 N5x N 36.6617 -22.2138
7 C8x C 36.6617 -23.5821
8 N5x N 37.8466 -24.2662
9 C8y C 39.0317 -23.5821
10 C8y C 39.0317 -22.2138
11 C8y C 37.8466 -21.5297
12 N4y N 40.3330 -24.0049
13 C8x C 41.1373 -22.8980
14 N5x N 40.3330 -21.7910
15 N1b N 37.8466 -20.1616
16 C1b C 39.0317 -19.4774
17 C2b C 39.0317 -18.1091
18 C2c C 40.2350 -17.4142
19 C1b C 41.4127 -18.0941
20 C1a C 40.2347 -16.0566
21 C1b C 35.9689 -25.5546
22 O1a O 39.9601 -28.4394
23 O1a O 36.6578 -28.4908
24 O1a O 42.5976 -17.4100
25 O1a O 34.7565 -26.2546
BOND 27
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 6 7 1
7 7 8 2
8 8 9 1
9 9 10 2
10 10 11 1
11 6 11 2
12 9 12 1
13 12 13 1
14 13 14 2
15 10 14 1
16 11 15 1
17 15 16 1
18 16 17 1
19 17 18 2
20 18 19 1
21 18 20 1
22 5 12 1 #Up
23 2 21 1 #Up
24 4 22 1 #Down
25 3 23 1 #Down
26 19 24 1
27 21 25 1
