ALIGN 1
1 21:C1a 41:C1a #R1
- 19:S0 * #D1
- * 40: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
C12476
ATOM 41
1 C5a C 27.6943 -16.6051
2 C8y C 28.4092 -17.0225
3 O5a O 27.6943 -15.7776
4 C8x C 28.4126 -17.8534
5 C8x C 29.1249 -16.6085
6 C8y C 29.1283 -18.2668
7 C8x C 29.8432 -17.0191
8 C8y C 29.8467 -17.8500
9 C1b C 29.1283 -19.0935
10 O1a O 30.5616 -18.2557
11 C2b C 29.8467 -19.5111
12 C2c C 29.8467 -20.3385
13 C1a C 30.5616 -20.7518
14 C1a C 29.1283 -20.7518
15 N1b N 26.9670 -17.0255
16 C8y C 24.5932 -15.8496
17 C8y C 24.5932 -16.6665
18 C8y C 23.8880 -15.4486
19 O7x O 25.3019 -15.4383
20 C8y C 25.3054 -17.0791
21 C8x C 23.8880 -17.0825
22 C8y C 23.1864 -15.8496
23 C1a C 23.8846 -14.6420
24 C8y C 26.0139 -15.8427
25 C8y C 26.0208 -16.6699
26 O1a O 25.3054 -17.8891
27 C8x C 23.1864 -16.6665
28 O2a O 22.4922 -15.4521
29 O6a O 26.7164 -15.4417
30 C1y C 21.7898 -15.8530
31 C1y C 21.7898 -16.6699
32 O2x O 21.0770 -15.4521
33 C1y C 21.0770 -17.0860
34 O1a O 22.4248 -17.2507
35 C1z C 20.3830 -15.8530
36 C1y C 20.3830 -16.6699
37 O1a O 21.0770 -17.8960
38 C1a C 19.9013 -15.0111
39 C1a C 19.5445 -16.0172
40 O2a O 19.6811 -17.0757
41 C1a C 18.8573 -17.0791
BOND 44
1 11 12 2
2 12 13 1
3 12 14 1
4 7 8 2
5 1 15 1
6 1 2 1
7 1 3 2
8 2 4 1
9 2 5 2
10 4 6 2
11 5 7 1
12 6 8 1
13 6 9 1
14 8 10 1
15 9 11 1
16 16 17 2
17 16 18 1
18 16 19 1
19 17 20 1
20 17 21 1
21 18 22 2
22 18 23 1
23 19 24 1
24 20 25 2
25 20 26 1
26 21 27 2
27 22 28 1
28 24 29 2
29 25 15 1
30 30 28 1 #Up
31 30 31 1
32 30 32 1
33 31 33 1
34 31 34 1 #Down
35 32 35 1
36 33 36 1
37 33 37 1 #Down
38 35 38 1
39 35 39 1
40 36 40 1 #Up
41 40 41 1
42 22 27 1
43 24 25 1
44 35 36 1
