ALIGN 48
1 1:N4y 1:N4y
2 2:C1y 2:C1y
3 3:C8y 3:C8y
4 4:C8x 4:C8x
5 5:O2x 6:O2x
6 6:C1y 5:C1y
7 7:C8y 7:C8y
8 8:N5x 8:N5x
9 9:N5x 9:N5x
10 10:C1y 12:C1y
11 11:C1y 10:C1y
12 12:O1a 11:O1a
13 13:C8y 13:C8y
14 14:C8x 14:C8x
15 15:C1b 16:C1b
16 16:O2b 15:O2b
17 17:N5x 17:N5x
18 18:N1a 18:N1a
19 19:O2b 20:O2b
20 20:P1b 19:P1b
21 21:P1b 24:P1b
22 22:O1c 21:O1c
23 23:O1c 22:O1c
24 24:O1c 23:O1c
25 25:O2c 25:O2c
26 26:O1c 26:O1c
27 27:O1c 27:O1c
28 28:P1b 28:P1b
29 29:O2b 29:O2b
30 30:O1c 30:O1c
31 31:O1c 31:O1c
32 32:C1b 32:C1b
33 33:C1d 33:C1d
34 34:C1c 34:C1c
35 35:C1a 35:C1a
36 36:C1a 36:C1a
37 37:C5a 37:C5a
38 38:O1a 38:O1a
39 39:N1b 39:N1b
40 40:O5a 40:O5a
41 41:C1b 41:C1b
42 42:C1b 42:C1b
43 43:C5a 43:C5a
44 44:N1b 44:N1b
45 45:O5a 45:O5a
46 46:C1b 46:C1b
47 47:C1b 47:C1b #M1
48 48:S1a 48:S2a #R1
- * 49:C5a #D1
ENTRY1
COMPOUND
C00010
ATOM 48
1 N4y N 23.0936 -13.0537
2 C1y C 22.5662 -15.2683
3 C8y C 20.8673 -13.0537
4 C8x C 23.0994 -11.7708
5 O2x O 21.5119 -14.5066
6 C1y C 22.1797 -16.4692
7 C8y C 20.8673 -11.7708
8 N5x N 19.7484 -13.7098
9 N5x N 21.9864 -11.1205
10 C1y C 20.4748 -15.2506
11 C1y C 20.8790 -16.4692
12 O1a O 22.8595 -17.3544
13 C8y C 19.7484 -11.1322
14 C8x C 18.6469 -13.0537
15 C1b C 19.2856 -14.8756
16 O2b O 20.2288 -17.3831
17 N5x N 18.6469 -11.7708
18 N1a N 19.7484 -9.9251
19 O2b O 17.6097 -15.7718
20 P1b P 18.8754 -17.3714
21 P1b P 15.5070 -15.7251
22 O1c O 18.8992 -16.0887
23 O1c O 17.6977 -17.3308
24 O1c O 18.9337 -18.6544
25 O2c O 15.5070 -18.4901
26 O1c O 15.5187 -14.3663
27 O1c O 14.2997 -15.7718
28 P1b P 15.5127 -21.1612
29 O2b O 16.8427 -21.1320
30 O1c O 15.5652 -22.6668
31 O1c O 14.2356 -21.1378
32 C1b C 17.9381 -20.4991
33 C1d C 19.0453 -21.1320
34 C1c C 20.1468 -20.4991
35 C1a C 19.0278 -22.2684
36 C1a C 19.0161 -19.8896
37 C5a C 21.2540 -21.1320
38 O1a O 20.1468 -19.4320
39 N1b N 22.3554 -20.4991
40 O5a O 21.2540 -22.3391
41 C1b C 23.4568 -21.1320
42 C1b C 24.5640 -20.4991
43 C5a C 25.6654 -21.1320
44 N1b N 26.7669 -20.4991
45 O5a O 25.6654 -22.4091
46 C1b C 27.8741 -21.1320
47 C1b C 28.9755 -20.4934
48 S1a S 30.0767 -21.1320
BOND 50
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 7 9 1
49 10 11 1
50 14 17 1
ENTRY2
COMPOUND
C05338
ATOM 58
1 N4y N 0.1586 2.6034
2 C1y C -0.1310 1.3966
3 C8y C -1.0586 2.6034
4 C8x C 0.1586 3.3103
5 C1y C -0.3414 0.7414
6 O2x O -0.7069 1.8103
7 C8y C -1.0586 3.3103
8 N5x N -1.6690 2.2483
9 N5x N -0.4483 3.6621
10 C1y C -1.0517 0.7414
11 O1a O 0.0690 0.1793
12 C1y C -1.2724 1.4069
13 C8y C -1.6690 3.6552
14 C8x C -2.2724 2.6034
15 O2b O -1.4069 0.2414
16 C1b C -1.9241 1.6103
17 N5x N -2.2724 3.3103
18 N1a N -1.6724 4.3517
19 P1b P -2.1483 0.2483
20 O2b O -2.8759 1.1621
21 O1c O -2.0966 0.9103
22 O1c O -2.8310 0.2310
23 O1c O -2.1552 -0.4517
24 P1b P -3.9862 1.1483
25 O2c O -3.9862 -0.3241
26 O1c O -3.9828 1.8517
27 O1c O -4.6862 1.1448
28 P1b P -3.9828 -1.7448
29 O2b O -3.2586 -1.7310
30 O1c O -3.9966 -2.5690
31 O1c O -4.6828 -1.7310
32 C1b C -2.6586 -1.3828
33 C1d C -2.0552 -1.7310
34 C1c C -1.4517 -1.3828
35 C1a C -2.0621 -2.3517
36 C1a C -2.0690 -1.0103
37 C5a C -0.8483 -1.7310
38 O1a O -1.4517 -0.6862
39 N1b N -0.2483 -1.3828
40 O5a O -0.8483 -2.4276
41 C1b C 0.3552 -1.7310
42 C1b C 0.9586 -1.3828
43 C5a C 1.5621 -1.7310
44 N1b N 2.1655 -1.3828
45 O5a O 1.5621 -2.4276
46 C1b C 2.7655 -1.7310
47 C1b C 3.3690 -1.3828
48 S2a S 3.9724 -1.7310
49 C5a C 4.5759 -1.3828
50 C1b C 5.1793 -1.7310
51 O5a O 4.5759 -0.6862
52 C8y C 5.7828 -1.3828
53 C8x C 6.3862 -1.7310
54 C8x C 5.7828 -0.6897
55 C8x C 6.9897 -1.3862
56 C8x C 6.3828 -0.3379
57 C8y C 6.9862 -0.6862
58 O1a O 7.5897 -0.3345
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 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 52 54 2
54 53 55 2
55 54 56 1
56 55 57 1
57 57 58 1
58 7 9 1
59 10 12 1
60 14 17 1
61 56 57 2
