ALIGN 11
1 19:O2c 9:O1c #R1
2 22:P1b 8:P1b #M1
3 23:O2b 7:O2b
4 24:O1c 10:O1c
5 25:O1c 11:O1c
6 26:C1b 3:C1b
7 27:C1b 1:C1b
8 28:N1d 2:N1d
9 29:C1a 5:C1a
10 30:C1a 4:C1a
11 31:C1a 6:C1a
- 18:P1b * #D1
ENTRY1
COMPOUND
C00307
ATOM 31
1 C1y C 28.9782 -18.0655
2 N4y N 29.8004 -15.8905
3 O2x O 27.9052 -17.2958
4 C1y C 28.5875 -19.2900
5 C8y C 28.6692 -15.2257
6 C8x C 30.9550 -15.2431
7 C1y C 26.8498 -18.0481
8 C1y C 27.2638 -19.2900
9 O1a O 29.3573 -20.3397
10 N5x N 28.6750 -13.9253
11 O5x O 27.5379 -15.8788
12 C8x C 30.9550 -13.9253
13 C1b C 25.6077 -17.6632
14 O1a O 26.5875 -20.3513
15 C8y C 29.8063 -13.2665
16 O2b O 24.3891 -17.6632
17 N1a N 29.8063 -11.9660
18 P1b P 23.0770 -17.6632
19 O2c O 21.7766 -17.6632
20 O1c O 23.0770 -19.0394
21 O1c O 23.0770 -16.2928
22 P1b P 20.4763 -17.6632
23 O2b O 19.1759 -17.6573
24 O1c O 20.5404 -19.0394
25 O1c O 20.4763 -16.2928
26 C1b C 17.9281 -18.0248
27 C1b C 17.0416 -17.1909
28 N1d N 15.1642 -18.1705 #+
29 C1a C 13.6713 -17.1035
30 C1a C 13.9745 -18.7536
31 C1a C 15.1582 -19.9490
BOND 32
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 2
15 13 16 1
16 15 17 1
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 23 26 1
26 26 27 1
27 27 28 1
28 28 29 1
29 28 30 1
30 28 31 1
31 7 8 1
32 12 15 1
ENTRY2
COMPOUND
C00588
ATOM 11
1 C1b C 21.3914 -15.5766
2 N1d N 20.0039 -16.3850 #+
3 C1b C 22.4235 -16.1673
4 C1a C 18.5133 -15.5710
5 C1a C 20.0039 -18.0477
6 C1a C 18.5133 -17.2337
7 O2b O 23.4498 -15.5710
8 P1b P 24.6251 -15.5710
9 O1c O 25.8119 -15.5710
10 O1c O 24.6251 -14.1768
11 O1c O 24.6251 -16.8263
BOND 10
1 1 2 1
2 1 3 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 7 8 1
8 8 9 1
9 8 10 1
10 8 11 2
