ALIGN 1
1 21:C1a 14:C1a #R1
- 19:S0 * #D1
- * 12: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
C01598
ATOM 17
1 C8y C 20.6008 -16.1246
2 C8y C 20.6008 -14.7715
3 C8y C 22.9442 -16.1246
4 C8x C 19.4261 -16.8074
5 N4x N 21.7693 -14.0950
6 C8x C 19.4261 -14.1010
7 C8x C 22.9442 -14.7715
8 C1b C 23.8153 -17.0718
9 C8y C 18.2697 -16.1246
10 C8x C 18.2697 -14.7715
11 C1b C 25.0369 -16.6573
12 O2a O 17.1073 -16.7889
13 N1b N 26.1240 -17.6684
14 C1a C 15.9509 -16.1123
15 C5a C 27.4158 -17.2540
16 C1a C 28.3629 -18.2711
17 O5a O 27.9763 -16.0324
BOND 18
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 6 10 2
10 8 11 1
11 9 12 1
12 11 13 1
13 12 14 1
14 13 15 1
15 15 16 1
16 15 17 2
17 5 7 1
18 9 10 1
