ALIGN 7
1 49:C5a 5:C5a #R1
2 50:C1b 9:C1b #M1
3 51:O5a 10:O5a #M1
4 52:C1b 12:C1b
5 53:C6a 14:C6a
6 54:O6a 16:O6a
7 55:O6a 17:O6a
- 48:S2a * #D1
- * 2:N1b #D1
ENTRY1
COMPOUND
C00091
ATOM 55
1 N4y N 0.4931 2.2345
2 C1y C -0.3552 1.6586
3 C8y C 1.7759 2.2345
4 C8x C 0.4931 2.9759
5 C1y C -0.5793 0.9724
6 O2x O -0.9621 2.0966
7 C8y C 1.7759 2.9759
8 N5x N 2.4069 1.8621
9 N5x N 1.1345 3.3483
10 C1y C -1.3241 0.9724
11 O1a O -0.1483 0.3793
12 C1y C -1.5586 1.6690
13 C8y C 2.4069 3.3414
14 C8x C 3.0517 2.2345
15 O2b O -1.7517 0.3793
16 C1b C -2.2414 1.8862
17 N5x N 3.0517 2.9759
18 N1a N 2.4069 4.0724
19 P1b P -2.4793 0.4517
20 O2b O -3.2448 1.4138
21 O1c O -2.4207 1.1483
22 O1c O -3.1931 0.4345
23 O1c O -2.4828 -0.2828
24 P1b P -4.4103 1.4000
25 O2c O -4.4103 -0.1310
26 O1c O -4.4207 2.1138
27 O1c O -5.0966 1.3966
28 P1b P -4.4103 -1.7517
29 O2b O -3.6483 -1.7379
30 O1c O -4.4241 -2.6345
31 O1c O -5.1552 -1.7552
32 C1b C -3.0172 -1.3724
33 C1d C -2.3828 -1.7379
34 C1c C -1.7517 -1.3724
35 C1a C -2.3828 -2.4690
36 C1a C -2.3931 -0.9276
37 C5a C -1.1172 -1.7379
38 O1a O -1.7517 -0.6414
39 N1b N -0.4828 -1.3724
40 O5a O -1.1172 -2.4690
41 C1b C 0.1517 -1.7379
42 C1b C 0.7862 -1.3724
43 C5a C 1.4172 -1.7379
44 N1b N 2.0517 -1.3724
45 O5a O 1.4172 -2.4690
46 C1b C 2.6862 -1.7379
47 C1b C 3.3207 -1.3724
48 S2a S 3.9517 -1.7379
49 C5a C 4.5862 -1.3724
50 C1b C 5.2207 -1.7379
51 O5a O 4.5862 -0.6379
52 C1b C 5.8552 -1.3724
53 C6a C 6.4897 -1.7379
54 O6a O 6.4862 -2.4690
55 O6a O 7.1207 -1.3690
BOND 57
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 5 11 1 #Down
11 6 12 1
12 7 13 1
13 8 14 2
14 10 15 1 #Down
15 12 16 1 #Up
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1
20 19 21 1
21 19 22 1
22 19 23 2
23 20 24 1
24 24 25 1
25 24 26 1
26 24 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 50 52 1
52 52 53 1
53 53 54 1
54 53 55 2
55 7 9 1
56 10 12 1
57 14 17 1
ENTRY2
COMPOUND
C03296
ATOM 19
1 C1c C 29.3682 -23.7800
2 N1b N 29.4254 -25.4989
3 C1b C 28.2223 -23.0098
4 C6a C 30.6604 -23.3216
5 C5a C 29.4318 -26.8866
6 C1b C 26.9173 -23.4745
7 O6a O 31.7935 -24.1238
8 O6a O 30.6604 -21.9532
9 C1b C 28.2351 -27.5740
10 O5a O 30.6287 -27.5803
11 C1b C 25.7588 -22.7361
12 C1b C 27.0320 -26.8866
13 N1b N 24.5494 -23.3790
14 C6a C 25.8352 -27.5740
15 C2c C 23.3589 -22.6597
16 O6a O 25.8415 -28.9617
17 O6a O 24.6384 -26.8801
18 N1a N 22.1750 -23.2963
19 N2a N 23.3781 -21.2402
BOND 18
1 1 2 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 2
8 5 9 1
9 5 10 2
10 6 11 1
11 9 12 1
12 11 13 1
13 12 14 1
14 13 15 1
15 14 16 1
16 14 17 2
17 15 18 1
18 15 19 2
