ALIGN 1
1 21:C1a 12:C1a #R1
- 19:S0 * #D1
- * 7: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
C06566
ATOM 30
1 C1y C 0.9793 0.6276
2 C1z C 0.1552 0.6276
3 N1y N 0.9759 -0.1931
4 S2x S 1.6862 1.0379
5 C5x C 0.1552 -0.1966
6 N1b N -0.6724 0.6276
7 O2a O 0.1483 1.4517
8 C2y C 1.6862 -0.6000
9 C1x C 2.3966 0.6276
10 O5x O -0.5828 -0.6103
11 C5a C -1.3862 0.2172
12 C1a C -0.4448 2.0414
13 C2y C 2.3966 -0.1931
14 C6a C 1.6793 -1.4483
15 C1b C -2.1000 0.6276
16 O5a O -1.3862 -0.6103
17 C1b C 3.1276 -0.6138
18 O6a O 0.9448 -1.8690
19 O6a O 2.4103 -1.8724
20 C1b C -2.8103 0.2172
21 O7a O 3.8379 -0.1966
22 C1b C -3.5241 0.6276
23 C7a C 4.5517 -0.6103
24 C1c C -4.2345 0.2172
25 N1a N 5.2655 -0.1931
26 O6a O 4.5483 -1.4345
27 C6a C -4.9483 0.6276
28 N1a N -4.2414 -0.6103
29 O6a O -5.6621 0.2172
30 O6a O -4.9517 1.4517
BOND 31
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Up
6 2 7 1 #Down
7 3 8 1
8 4 9 1
9 5 10 2
10 6 11 1
11 7 12 1
12 8 13 2
13 8 14 1
14 11 15 1
15 11 16 2
16 13 17 1
17 14 18 1
18 14 19 2
19 15 20 1
20 17 21 1
21 20 22 1
22 21 23 1
23 22 24 1
24 23 25 1
25 23 26 2
26 24 27 1
27 24 28 1 #Up
28 27 29 1
29 27 30 2
30 3 5 1
31 9 13 1
