ALIGN 1
1 21:C1a 12:C1a #R1
- 19:S0 * #D1
- * 9: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
C10462
ATOM 21
1 C8y C -1.6035 -0.0552
2 C8x C -2.3138 0.3621
3 C8x C -1.6035 -0.8828
4 C1b C -0.8897 0.3586
5 C8y C -3.0345 -0.0552
6 C8x C -2.3138 -1.2966
7 C1b C -0.1724 -0.0586
8 C8y C -3.0345 -0.8828
9 O2a O -3.7517 0.3621
10 C5a C 0.5448 0.3552
11 O1a O -3.7517 -1.2966
12 C1a C -4.4690 -0.0483
13 C1b C 1.2621 -0.0621
14 O5a O 0.5448 1.1828
15 C1c C 1.9793 0.3517
16 C1b C 2.6931 -0.0655
17 O1a O 1.9793 1.1793
18 C1b C 3.4069 0.3448
19 C1b C 4.1241 -0.0690
20 C1b C 4.8414 0.3414
21 C1a C 5.5586 -0.0759
BOND 21
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 3 6 1
6 4 7 1
7 5 8 1
8 5 9 1
9 7 10 1
10 8 11 1
11 9 12 1
12 10 13 1
13 10 14 2
14 13 15 1
15 15 16 1
16 15 17 1 #Up
17 16 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 6 8 2
