ALIGN 1
1 21:C1a 23:C1a #R1
- 19:S0 * #D1
- * 21: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
C06518
ATOM 23
1 C8y C -0.7793 -0.5897
2 C8y C -0.7828 -1.4172
3 C1y C -0.0655 -0.1759
4 C8x C -1.4966 -0.1724
5 C8x C -1.4966 -1.8345
6 C1x C -0.0724 -1.8379
7 C1b C -0.0586 0.6517
8 N1x N 0.6517 -0.5966
9 C8y C -2.2172 -0.5897
10 C8y C -2.2172 -1.4172
11 C1x C 0.6379 -1.4172
12 C8y C 0.6586 1.0621
13 O1a O -2.9345 -0.1724
14 O2a O -2.9345 -1.8345
15 C8x C 1.3759 0.6414
16 C8x C 0.6621 1.8931
17 C1a C -3.6517 -1.4241
18 C8y C 2.0931 1.0552
19 C8x C 1.3828 2.3034
20 C8y C 2.0966 1.8862
21 O2a O 2.8069 0.6414
22 O1a O 2.8138 2.2931
23 C1a C 3.5241 1.0517
BOND 25
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 2 6 1
6 3 7 1 #Down
7 3 8 1
8 4 9 1
9 5 10 1
10 6 11 1
11 7 12 1
12 9 13 1
13 10 14 1
14 12 15 2
15 12 16 1
16 14 17 1
17 15 18 1
18 16 19 2
19 18 20 2
20 18 21 1
21 20 22 1
22 21 23 1
23 8 11 1
24 9 10 2
25 19 20 1
