ALIGN 24
1 1:S1a 1:S1a
2 2:S1a 2:S1a
3 3:C2y 3:C2y
4 4:C2y 4:C2y
5 5:C1y 5:C1y
6 6:C1y 6:C1y
7 7:C1y 7:C1y
8 8:N1x 8:N1x
9 9:C1b 9:C1b
10 10:N1x 10:N1x
11 11:C8y 11:C8y
12 12:O2b 12:O2b
13 13:C8y 13:C8y
14 14:C8y 14:C8y
15 15:N4x 15:N4x
16 16:N5x 16:N5x
17 17:O5x 17:O5x
18 18:C8y 18:C8y
19 19:N1a 19:N1a
20 20:O2x 20:O2x
21 21:P1b 21:P1b #M1
22 22:O1c 23:O1c
23 23:O1c 22:O1c
24 24:O1c 24:O2c #R1
- * 44:P1b #D1
ENTRY1
COMPOUND
C05924
ATOM 24
1 S1a S 22.7500 -13.4003
2 S1a S 25.1308 -14.8087
3 C2y C 22.7383 -14.7666
4 C2y C 23.9353 -15.4866
5 C1y C 21.5555 -15.4809
6 C1y C 23.9236 -16.8776
7 C1y C 21.5496 -16.8718
8 N1x N 20.3269 -14.7608
9 C1b C 25.1075 -17.5717
10 N1x N 20.3152 -17.5496
11 C8y C 19.1382 -15.4692
12 O2b O 26.3147 -16.9009
13 C8y C 19.1324 -16.8601
14 C8y C 17.9355 -14.7549
15 N4x N 17.9355 -17.5437
16 N5x N 16.7328 -15.4692
17 O5x O 17.9238 -13.3828
18 C8y C 16.7328 -16.8601
19 N1a N 15.5386 -17.5379
20 O2x O 22.7118 -17.5647
21 P1b P 27.7147 -16.9009
22 O1c O 27.7147 -15.5009
23 O1c O 27.7147 -18.3009
24 O1c O 29.1147 -16.9009
BOND 26
1 1 3 1
2 2 4 1
3 3 5 1
4 4 6 1
5 5 7 1
6 5 8 1
7 6 9 1
8 7 10 1
9 8 11 1
10 9 12 1
11 10 13 1
12 11 14 1
13 13 15 1
14 14 16 1
15 14 17 2
16 15 18 1
17 18 19 1
18 3 4 2
19 11 13 2
20 16 18 2
21 6 20 1
22 12 21 1
23 21 22 2
24 21 23 1
25 21 24 1
26 7 20 1
ENTRY2
COMPOUND
C19848
ATOM 46
1 S1a S 11.8750 -16.4493
2 S1a S 14.2752 -17.8691
3 C2y C 11.8632 -17.8267
4 C2y C 13.0699 -18.5525
5 C1y C 10.6708 -18.5468
6 C1y C 13.0581 -19.9548
7 C1y C 10.6648 -19.9490
8 N1x N 9.4322 -17.8208
9 C1b C 14.2517 -20.6546
10 N1x N 9.4204 -20.6323
11 C8y C 8.2338 -18.5350
12 O2b O 15.4687 -19.9783
13 C8y C 8.2280 -19.9372
14 C8y C 7.0214 -17.8149
15 N4x N 7.0214 -20.6264
16 N5x N 5.8089 -18.5350
17 O5x O 7.0096 -16.4316
18 C8y C 5.8089 -19.9372
19 N1a N 4.6050 -20.6205
20 O2x O 11.8365 -20.6475
21 P1b P 16.8801 -19.9783
22 O1c O 16.8801 -18.5670
23 O1c O 16.8801 -21.3897
24 O2c O 18.2915 -19.9783
25 N4y N 27.0450 -19.0815
26 C8y C 28.1025 -19.8178
27 C1y C 25.7593 -19.4965
28 C8x C 27.5240 -17.6850
29 C8y C 29.3355 -18.9121
30 N5x N 28.2427 -21.2378
31 O2x O 24.6199 -18.6433
32 C1y C 25.3271 -20.7469
33 N5x N 28.9732 -17.6908
34 C8y C 30.5918 -19.4614
35 C8x C 29.5634 -21.8278
36 C1y C 23.5097 -19.4380
37 C1y C 23.9421 -20.7469
38 O1a O 26.1333 -21.8863
39 N5x N 30.7553 -20.9455
40 N1a N 31.7019 -18.6375
41 C1b C 22.1891 -19.0115
42 O1a O 23.4980 -22.0674
43 O2b O 21.1549 -19.9464
44 P1b P 19.7525 -19.9464
45 O1c O 19.7468 -21.3429
46 O1c O 19.7468 -18.5498
BOND 51
1 1 3 1
2 2 4 1
3 3 5 1
4 4 6 1
5 5 7 1
6 5 8 1
7 6 9 1
8 7 10 1
9 8 11 1
10 9 12 1
11 10 13 1
12 11 14 1
13 13 15 1
14 14 16 1
15 14 17 2
16 15 18 1
17 18 19 1
18 3 4 2
19 11 13 2
20 16 18 2
21 6 20 1
22 12 21 1
23 21 22 2
24 21 23 1
25 21 24 1
26 7 20 1
27 25 26 1
28 27 25 1 #Up
29 25 28 1
30 26 29 2
31 26 30 1
32 27 31 1
33 27 32 1
34 28 33 2
35 29 34 1
36 30 35 2
37 31 36 1
38 32 37 1
39 32 38 1 #Down
40 34 39 2
41 34 40 1
42 36 41 1 #Up
43 37 42 1 #Down
44 41 43 1
45 43 44 1
46 44 45 1
47 44 46 2
48 29 33 1
49 35 39 1
50 36 37 1
51 24 44 1
