ALIGN 8
1 52:C5a 49:C5a #R1
2 53:C1b 50:C1b #M1
3 54:C1b 52:C1b
4 55:C2b 53:C2b
5 56:C2c 54:C2c
6 57:C1a 55:C1a
7 58:O5a 51:O5a #M1
8 59:C1a 56:C1a
- 50:C1b * #D1
- * 48:S2a #D1
ENTRY1
COMPOUND
C16466
ATOM 59
1 N4y N 24.0120 -19.5852
2 C1y C 23.4726 -21.8303
3 C8y C 21.7399 -19.5852
4 C8x C 24.0120 -18.2637
5 O2x O 22.4008 -21.0549
6 C1y C 23.0815 -23.0573
7 C8y C 21.7399 -18.2637
8 N5x N 20.6073 -20.2392
9 N5x N 22.8794 -17.6031
10 C1y C 21.3423 -21.8168
11 C1y C 21.7534 -23.0573
12 O1a O 23.8435 -24.1023
13 C8y C 20.6073 -17.6234
14 C8x C 19.4816 -19.5852
15 C1b C 20.1287 -21.4392
16 O2b O 21.0928 -23.9876
17 N5x N 19.4816 -18.2637
18 N1a N 20.6007 -16.3289
19 O2b O 18.3556 -22.3453
20 P1b P 19.7107 -23.9809
21 P1b P 16.2859 -22.2954
22 O1c O 19.7486 -22.7470
23 O1c O 18.4432 -24.0010
24 O1c O 19.7672 -25.2821
25 O2c O 16.2859 -25.0461
26 O1c O 16.2925 -20.9874
27 O1c O 14.9779 -22.3453
28 P1b P 16.2925 -27.6888
29 O2b O 17.6410 -27.7318
30 O1c O 16.3356 -29.2259
31 O1c O 14.9847 -27.7318
32 C1b C 18.7601 -27.0147
33 C1d C 19.8861 -27.6618
34 C1c C 21.0052 -27.0147
35 C1a C 19.9062 -28.8687
36 C1a C 19.8657 -26.3202
37 C5a C 22.1310 -27.6618
38 O1a O 21.0052 -25.7136
39 N1b N 23.2569 -27.0147
40 O5a O 22.1310 -28.9563
41 C1b C 24.3760 -27.6618
42 C1b C 25.5020 -27.0147
43 C5a C 26.6278 -27.6618
44 N1b N 27.7469 -27.0147
45 O5a O 26.6278 -28.9563
46 C1b C 28.8728 -27.6618
47 C1b C 29.9988 -27.0147
48 S2a S 31.1179 -27.6618
49 C5a C 32.2505 -27.0147
50 C1b C 33.3630 -27.6618
51 O5a O 32.2505 -25.7136
52 C5a C 34.6024 -26.9500
53 C1b C 35.8149 -27.6500
54 C1b C 37.0273 -26.9500
55 C2b C 38.2397 -27.6500
56 C2c C 39.4522 -26.9500
57 C1a C 40.6646 -27.6500
58 O5a O 34.6040 -25.5502
59 C1a C 39.4522 -25.5503
BOND 61
1 2 1 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 1
11 6 12 1 #Down
12 7 13 1
13 8 14 2
14 10 15 1 #Up
15 11 16 1 #Down
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 20 22 1
22 20 23 1
23 20 24 2
24 21 25 1
25 21 26 1
26 21 27 2
27 25 28 1
28 28 29 1
29 28 30 1
30 28 31 2
31 29 32 1
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 1
36 34 37 1
37 34 38 1
38 37 39 1
39 37 40 2
40 39 41 1
41 41 42 1
42 42 43 1
43 43 44 1
44 43 45 2
45 44 46 1
46 46 47 1
47 47 48 1
48 48 49 1
49 49 50 1
50 49 51 2
51 7 9 1
52 10 11 1
53 14 17 1
54 50 52 1
55 52 53 1
56 53 54 1
57 54 55 1
58 55 56 2
59 56 57 1
60 52 58 2
61 56 59 1
ENTRY2
COMPOUND
C16470
ATOM 56
1 N4y N 24.3620 -19.5852
2 C1y C 23.8226 -21.8303
3 C8y C 22.0899 -19.5852
4 C8x C 24.3620 -18.2637
5 O2x O 22.7508 -21.0549
6 C1y C 23.4315 -23.0573
7 C8y C 22.0899 -18.2637
8 N5x N 20.9573 -20.2392
9 N5x N 23.2294 -17.6031
10 C1y C 21.6923 -21.8168
11 C1y C 22.1034 -23.0573
12 O1a O 24.1935 -24.1023
13 C8y C 20.9573 -17.6234
14 C8x C 19.8316 -19.5852
15 C1b C 20.4787 -21.4392
16 O2b O 21.4428 -23.9876
17 N5x N 19.8316 -18.2637
18 N1a N 20.9507 -16.3289
19 O2b O 18.7056 -22.3453
20 P1b P 20.0607 -23.9809
21 P1b P 16.6359 -22.2954
22 O1c O 20.0986 -22.7470
23 O1c O 18.7932 -24.0010
24 O1c O 20.1172 -25.2821
25 O2c O 16.6359 -25.0461
26 O1c O 16.6425 -20.9874
27 O1c O 15.3279 -22.3453
28 P1b P 16.6425 -27.6888
29 O2b O 17.9910 -27.7318
30 O1c O 16.6856 -29.2259
31 O1c O 15.3347 -27.7318
32 C1b C 19.1101 -27.0147
33 C1d C 20.2361 -27.6618
34 C1c C 21.3552 -27.0147
35 C1a C 20.2562 -28.8687
36 C1a C 20.2157 -26.3202
37 C5a C 22.4810 -27.6618
38 O1a O 21.3552 -25.7136
39 N1b N 23.6069 -27.0147
40 O5a O 22.4810 -28.9563
41 C1b C 24.7260 -27.6618
42 C1b C 25.8520 -27.0147
43 C5a C 26.9778 -27.6618
44 N1b N 28.0969 -27.0147
45 O5a O 26.9778 -28.9563
46 C1b C 29.2228 -27.6618
47 C1b C 30.3488 -27.0147
48 S2a S 31.4679 -27.6618
49 C5a C 32.6005 -27.0147
50 C1b C 33.7130 -27.6618
51 O5a O 32.6005 -25.7136
52 C1b C 34.9524 -26.9500
53 C2b C 36.1649 -27.6500
54 C2c C 37.3773 -26.9500
55 C1a C 38.5897 -27.6500
56 C1a C 37.3773 -25.5500
BOND 58
1 2 1 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 1
11 6 12 1 #Down
12 7 13 1
13 8 14 2
14 10 15 1 #Up
15 11 16 1 #Down
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 20 22 1
22 20 23 1
23 20 24 2
24 21 25 1
25 21 26 1
26 21 27 2
27 25 28 1
28 28 29 1
29 28 30 1
30 28 31 2
31 29 32 1
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 1
36 34 37 1
37 34 38 1
38 37 39 1
39 37 40 2
40 39 41 1
41 41 42 1
42 42 43 1
43 43 44 1
44 43 45 2
45 44 46 1
46 46 47 1
47 47 48 1
48 48 49 1
49 49 50 1
50 49 51 2
51 7 9 1
52 10 11 1
53 14 17 1
54 50 52 1
55 52 53 1
56 53 54 2
57 54 55 1
58 54 56 1
