ALIGN 1
1 21:C1a 23:C1a #R1
- 19:S0 * #D1
- * 18: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
C04443
ATOM 23
1 C8y C 6.0708 -27.3208
2 C8x C 6.0708 -28.1458
3 C8y C 6.7870 -28.5583
4 C8x C 6.7870 -26.9083
5 C8y C 7.4990 -27.3208
6 C8y C 7.4955 -28.1458
7 C8y C 8.2082 -28.5614
8 C8y C 8.9244 -28.1519
9 C8y C 8.9280 -27.3269
10 O2x O 8.2153 -26.9114
11 C8y C 9.6442 -26.9175
12 C8x C 10.3547 -27.3350
13 C8y C 11.0709 -26.9255
14 C8y C 11.0745 -26.1005
15 C8x C 10.3618 -25.6850
16 C8x C 9.6455 -26.0944
17 O1a O 11.7907 -25.6911
18 O2a O 9.6371 -28.5675
19 O5x O 8.2047 -29.3864
20 O1a O 6.7890 -29.3833
21 O1a O 5.3566 -26.9080
22 O1a O 11.7836 -27.3411
23 C1a C 9.6292 -29.3917
BOND 25
1 9 11 1
2 1 2 2
3 2 3 1
4 3 6 2
5 5 4 2
6 4 1 1
7 11 12 2
8 12 13 1
9 13 14 2
10 14 15 1
11 15 16 2
12 16 11 1
13 5 6 1
14 14 17 1
15 6 7 1
16 8 18 1
17 7 8 1
18 7 19 2
19 8 9 2
20 3 20 1
21 9 10 1
22 1 21 1
23 10 5 1
24 13 22 1
25 18 23 1
