ALIGN 1
1 21:C1a 20:C1a #R1
- 19:S0 * #D1
- * 19: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
C17568
ATOM 43
1 C2y C 13.6500 -12.6000
2 C2y C 13.6500 -14.0000
3 C5x C 14.8624 -14.7000
4 C2y C 16.0749 -14.0000
5 C2y C 16.0749 -12.6000
6 C5x C 14.8624 -11.9000
7 C1b C 17.3060 -14.7110
8 C2b C 18.5112 -14.0153
9 C2c C 19.6935 -14.6981
10 C1b C 20.8875 -14.0088
11 C1b C 22.0754 -14.6948
12 C2b C 23.2665 -14.0071
13 C2c C 24.4559 -14.6939
14 C1a C 25.6462 -14.0066
15 C1a C 24.4559 -16.0939
16 C1a C 19.6935 -16.0998
17 C1a C 17.3060 -11.8890
18 O5x O 14.8624 -10.5002
19 O2a O 12.4376 -11.9000
20 C1a C 12.4376 -10.5000
21 O2a O 12.4376 -14.7000
22 C1a C 11.2421 -14.0096
23 O5x O 14.8624 -16.0998
24 C1b C 17.3060 -14.7110
25 C2b C 18.5112 -14.0153
26 C2c C 19.6935 -14.6981
27 C1b C 20.8875 -14.0088
28 C1a C 19.6935 -16.0998
29 C1b C 17.3060 -14.7110
30 C2b C 18.5112 -14.0153
31 C2c C 19.6935 -14.6981
32 C1b C 20.8875 -14.0088
33 C1a C 19.6935 -16.0998
34 C1b C 17.3060 -14.7110
35 C2b C 18.5112 -14.0153
36 C2c C 19.6935 -14.6981
37 C1b C 20.8875 -14.0088
38 C1a C 19.6935 -16.0998
39 C1b C 17.3060 -14.7110
40 C2b C 18.5112 -14.0153
41 C2c C 19.6935 -14.6981
42 C1b C 20.8875 -14.0088
43 C1a C 19.6935 -16.0998
BOND 43
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 11 12 1
8 12 13 2
9 13 14 1
10 13 15 1
11 5 17 1
12 6 18 2
13 1 19 1
14 19 20 1
15 2 21 1
16 21 22 1
17 3 23 2
18 4 7 1
19 7 8 1
20 8 9 2
21 9 10 1
22 9 16 1
23 10 24 1
24 24 25 1
25 25 26 2
26 26 27 1
27 26 28 1
28 27 29 1
29 29 30 1
30 30 31 2
31 31 32 1
32 31 33 1
33 32 34 1
34 34 35 1
35 35 36 2
36 36 37 1
37 36 38 1
38 37 39 1
39 39 40 1
40 40 41 2
41 41 42 1
42 41 43 1
43 42 11 1
