ALIGN 1
1 21:C1a 42:C1a #R1
- 19:S0 * #D1
- * 37:O2a #D1
ENTRY1
COMPOUND
C00019
ATOM 27
1 N4y N 32.3871 -21.3899
2 C8y C 33.4464 -22.1272
3 C1y C 31.0877 -21.8054
4 C8x C 32.8611 -19.9912
5 C8y C 34.6811 -21.2202
6 N5x N 33.5810 -23.5496
7 O2x O 29.9523 -20.9568
8 C1y C 30.6606 -23.0579
9 N5x N 34.3067 -19.9971
10 C8y C 35.9395 -21.7762
11 C8x C 34.9094 -24.1407
12 C1y C 28.8461 -21.7468
13 C1y C 29.2794 -23.0579
14 O1a O 31.0702 -24.3922
15 N5x N 36.0975 -23.2627
16 N1a N 37.0455 -20.9509
17 C1b C 27.5470 -21.3372
18 O1a O 28.8286 -24.3864
19 S0 S 26.4350 -22.1740 #+
20 C1b C 25.2176 -21.4717
21 C1a C 26.4470 -23.5670
22 C1b C 24.0062 -22.1682
23 C1c C 22.8004 -21.4717
24 C6a C 21.5891 -22.1682
25 N1a N 22.8004 -20.0674
26 O6a O 20.3777 -21.4717 #-
27 O6a O 21.5891 -23.5670
BOND 29
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 19 21 1
21 20 22 1
22 22 23 1
23 23 24 1
24 23 25 1 #Up
25 24 26 1
26 24 27 2
27 5 9 1
28 11 15 1
29 12 13 1
ENTRY2
COMPOUND
C04459
ATOM 42
1 C1x C 30.2400 -17.0800
2 C1y C 30.2400 -18.4800
3 C1y C 31.4524 -19.1800
4 C1y C 32.6649 -18.4800
5 C1y C 32.6649 -17.0800
6 O2x O 31.4524 -16.3800
7 O1a O 33.8960 -16.3690
8 O1a O 31.4524 -20.5800
9 O2a O 29.0276 -19.1800
10 O1a O 33.8773 -19.1800
11 C1y C 27.8151 -19.8800
12 O2x O 26.5840 -19.1690
13 C1x C 25.3715 -19.8688
14 C1y C 25.3713 -21.2688
15 C1y C 26.6024 -21.9798
16 C1y C 27.8149 -21.2800
17 O2a O 29.0274 -21.9800
18 O2a O 24.1588 -21.9688
19 O1a O 26.6024 -23.3798
20 C1y C 22.9464 -22.6688
21 O2x O 21.7490 -21.9775
22 C1x C 20.5366 -22.6776
23 C1x C 20.5366 -24.0776
24 C1y C 21.7340 -24.7688
25 C1y C 22.9464 -24.0688
26 O1a O 24.1589 -24.7688
27 Z * 17.5742 -25.3376
28 O1a O 21.7340 -26.1688
29 Z * 36.7660 -16.4390
30 C1y C 29.0274 -23.3800
31 O2x O 27.8320 -24.0703
32 C1y C 27.8322 -25.4703
33 C1y C 29.0447 -26.1702
34 C1y C 30.2401 -25.4799
35 C1y C 30.2399 -24.0799
36 O1a O 31.4524 -23.3799
37 O2a O 29.0447 -27.5702
38 O1a O 31.4525 -26.1799
39 C6a C 26.6198 -26.1703
40 O6a O 25.4073 -25.4703
41 O6a O 26.6198 -27.5703
42 C1a C 30.2571 -28.2702
BOND 45
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 5 7 1 #Up
8 3 8 1 #Up
9 2 9 1 #Down
10 4 10 1 #Down
11 11 9 1 #Up
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 11 16 1
18 16 17 1 #Down
19 14 18 1 #Down
20 15 19 1 #Up
21 20 18 1 #Up
22 20 21 1
23 21 22 1
24 22 23 1
25 23 24 1
26 24 25 1
27 20 25 1
28 25 26 1 #Down
29 23 27 1 #Down
30 24 28 1 #Up
31 7 29 1
32 30 17 1 #Down
33 30 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 30 35 1
39 35 36 1 #Down
40 33 37 1 #Down
41 34 38 1 #Up
42 32 39 1 #Up
43 39 40 2
44 39 41 1
45 37 42 1
