ALIGN 27
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 #M1
22 22:O1c 21:O1c
23 23:O1c 22:O1c
24 24:O1c 23:O1c
25 25:O2c 25:O1c #R1
26 26:O1c 26:O1c
27 27:O1c 27:O1c
- 28:P1b * #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
C00054
ATOM 27
1 N4y N 1.5621 0.8793
2 C1y C 1.5000 -0.5172
3 C8y C 0.8448 1.1069
4 C8x C 2.0035 1.4828
5 C1y C 1.2759 -1.2207
6 O2x O 0.8828 -0.0690
7 C8y C 0.8448 1.8655
8 N5x N 0.1862 0.7241
9 N5x N 1.5655 2.1000
10 C1y C 0.5138 -1.2207
11 O1a O 1.7172 -1.8241
12 C1y C 0.2759 -0.5069
13 C8y C 0.1862 2.2414
14 C8x C -0.4655 1.1069
15 O2b O 0.0828 -1.8310
16 C1b C -0.4724 0.1310
17 N5x N -0.4655 1.8655
18 N1a N 0.1828 2.9897
19 P1b P -0.6690 -1.8310
20 O2b O -1.0103 -0.3966
21 O1c O -1.4138 -1.8310
22 O1c O -0.6724 -2.5793
23 O1c O -0.6690 -1.0793
24 P1b P -1.7586 -0.3966
25 O1c O -2.5069 -0.4000
26 O1c O -1.7621 -1.1483
27 O1c O -1.7621 0.3517
BOND 29
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 7 9 1
28 10 12 1
29 14 17 1
