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
C00136
ATOM 53
1 N4y N -0.7724 2.1586
2 C1y C 0.1000 1.5690
3 C8y C -2.0862 2.1586
4 C8x C -0.7724 2.9172
5 C1y C 0.3276 0.8655
6 O2x O 0.7207 2.0172
7 C8y C -2.0862 2.9172
8 N5x N -2.7345 1.7759
9 N5x N -1.4276 3.3000
10 C1y C 1.0931 0.8655
11 O1a O -0.1138 0.2586
12 C1y C 1.3310 1.5793
13 C8y C -2.7345 3.2931
14 C8x C -3.3931 2.1586
15 O2b O 1.5310 0.2552
16 C1b C 2.0345 1.8000
17 N5x N -3.3931 2.9172
18 N1a N -2.7310 4.0414
19 P1b P 2.2759 0.3310
20 O2b O 3.0586 1.3138
21 O1c O 2.2172 1.0448
22 O1c O 3.0069 0.3138
23 O1c O 2.2793 -0.4241
24 P1b P 4.2552 1.3035
25 O2c O 4.2586 -0.3310
26 O1c O 4.2655 2.0345
27 O1c O 5.0103 1.3138
28 P1b P 4.2586 -1.8138
29 O2b O 3.4793 -1.8000
30 O1c O 4.2517 -2.5517
31 O1c O 5.0138 -1.8035
32 C1b C 2.8310 -1.4276
33 C1d C 2.1828 -1.8000
34 C1c C 1.5310 -1.4241
35 C1a C 2.1828 -2.5517
36 C1a C 2.1897 -0.9724
37 C5a C 0.8828 -1.8000
38 O1a O 1.5345 -0.6759
39 N1b N 0.2345 -1.4241
40 O5a O 0.8828 -2.5517
41 C1b C -0.4172 -1.8000
42 C1b C -1.0655 -1.4241
43 C5a C -1.7138 -1.8000
44 N1b N -2.3655 -1.4241
45 O5a O -1.7138 -2.5517
46 C1b C -3.0138 -1.8000
47 C1b C -3.6621 -1.4241
48 S2a S -4.3138 -1.8000
49 C5a C -4.9621 -1.4241
50 C1b C -5.6103 -1.8000
51 O5a O -4.9621 -0.6759
52 C1b C -6.2621 -1.4241
53 C1a C -6.9103 -1.8000
BOND 55
1 2 1 1 #Down
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 #Up
11 6 12 1
12 7 13 1
13 8 14 2
14 10 15 1 #Up
15 12 16 1 #Down
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 7 9 1
54 10 12 1
55 14 17 1
