ALIGN 1
1 21:C1a 24:C1a #R1
- 19:S0 * #D1
- * 22: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
C11620
ATOM 25
1 C8y C 14.8865 -14.9022
2 C8y C 14.8865 -15.7263
3 O2x O 15.6038 -14.5022
4 C8x C 14.1831 -14.5022
5 C8y C 15.6038 -16.1504
6 C8y C 14.1831 -16.1504
7 C8y C 16.3245 -14.9263
8 C8y C 13.4624 -14.9263
9 C8y C 16.3245 -15.7263
10 O5x O 15.6038 -16.9711
11 C8x C 13.4624 -15.7263
12 O1a O 14.1831 -16.9711
13 C8y C 17.0383 -14.5022
14 O1a O 12.7279 -14.5228
15 O1a O 17.0589 -16.1263
16 C8x C 17.7624 -14.9022
17 C8x C 17.0383 -13.6780
18 C8y C 18.4831 -14.5022
19 C8y C 17.7624 -13.2711
20 C8y C 18.4831 -13.6780
21 O2a O 19.2141 -14.9022
22 O2a O 17.7624 -12.4539
23 O1a O 19.2141 -13.2711
24 C1a C 18.4768 -12.0414
25 C1a C 19.9189 -14.4734
BOND 27
1 1 3 1
2 1 4 1
3 2 5 1
4 2 6 1
5 3 7 1
6 4 8 2
7 5 9 1
8 5 10 2
9 6 11 2
10 6 12 1
11 7 13 1
12 8 14 1
13 9 15 1
14 13 16 1
15 13 17 2
16 16 18 2
17 17 19 1
18 18 20 1
19 18 21 1
20 19 22 1
21 20 23 1
22 7 9 2
23 8 11 1
24 19 20 2
25 22 24 1
26 1 2 2
27 21 25 1
