ALIGN 21
1 1:C1y 20:C1y
2 2:N4y 23:N4y
3 3:O2x 18:O2x
4 4:C1y 21:C1y
5 5:C8y 25:C8y
6 6:C8x 26:C8x
7 7:C1y 17:C1y
8 8:C1y 19:C1y
9 9:O1a 24:O1a
10 10:N5x 27:N5x
11 11:O5x 28:O5x
12 12:C8x 29:C8x
13 13:C1b 16:C1b
14 14:O1a 22:O1a
15 15:C8y 30:C8y
16 16:O2b 13:O2b
17 17:N1a 31:N1a
18 18:P1b 8:P1b #M1
19 19:O1c 14:O1c
20 20:O1c 4:O2b #R1
21 21:O1c 15:O1c
- * 1:C1z #D1
ENTRY1
COMPOUND
C00055
ATOM 21
1 C1y C 0.5000 0.1138
2 N4y N 1.2931 0.3759
3 O2x O -0.1414 0.5897
4 C1y C 0.2586 -0.6966
5 C8y C 1.9138 -0.1759
6 C8x C 1.4655 1.1828
7 C1y C -0.8172 0.0966
8 C1y C -0.5690 -0.6966
9 O1a O 0.7448 -1.3621
10 N5x N 2.7034 0.0828
11 O5x O 1.7483 -0.9862
12 C8x C 2.2483 1.4483
13 C1b C -1.6069 0.3517
14 O1a O -1.0621 -1.3586
15 C8y C 2.8724 0.8966
16 O2b O -2.2172 -0.2034
17 N1a N 3.6586 1.1517
18 P1b P -3.0414 -0.2034
19 O1c O -3.0448 -1.0276
20 O1c O -3.8655 -0.2034
21 O1c O -3.0448 0.6207
BOND 22
1 1 2 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 4 9 1 #Down
9 5 10 1
10 5 11 2
11 6 12 2
12 7 13 1 #Up
13 8 14 1 #Down
14 10 15 2
15 13 16 1
16 15 17 1
17 16 18 1
18 18 19 1
19 18 20 1
20 18 21 2
21 7 8 1
22 12 15 1
ENTRY2
COMPOUND
C00128
ATOM 41
1 C1z C 18.7470 -16.1154
2 O2x O 17.5923 -15.4468
3 C1x C 18.7470 -17.4441
4 O2b O 20.8660 -17.7078
5 C6a C 19.8882 -15.4468
6 C1y C 16.4394 -16.1154
7 C1y C 17.5923 -18.1300
8 P1b P 22.2018 -17.7078
9 O6a O 19.8589 -14.1240
10 O6a O 21.0299 -16.1154
11 C1y C 16.4394 -17.4441
12 O1a O 17.5982 -19.4471
13 O2b O 23.5190 -17.7078
14 O1c O 22.2018 -19.1720
15 O1c O 22.2018 -16.1680
16 C1b C 24.8490 -17.7078
17 C1y C 26.1079 -18.1009
18 O2x O 27.1798 -17.3208
19 C1y C 26.5299 -19.3599
20 C1y C 28.2689 -18.1183
21 C1y C 27.8773 -19.3599
22 O1a O 25.7685 -20.4376
23 N4y N 29.1130 -15.8979
24 O1a O 28.6560 -20.4259
25 C8y C 27.9527 -15.2248
26 C8x C 30.2721 -15.2481
27 N5x N 27.9121 -13.8950
28 O5x O 26.8112 -15.8803
29 C8x C 30.2721 -13.9008
30 C8y C 29.1188 -13.2276
31 N1a N 29.1188 -11.9034
32 C1c C 15.2278 -15.3949
33 C1c C 15.2327 -14.0033
34 C1b C 14.0300 -13.3034
35 O1a O 14.0348 -11.9118
36 N1b N 15.0148 -18.4148
37 O1a O 16.4305 -13.3117
38 O1a O 14.0127 -16.0832
39 C5a C 15.0145 -19.8074
40 O5a O 16.2205 -20.5032
41 C1a C 13.8094 -20.5032
BOND 43
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 1 5 1 #Down
5 2 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 2
10 6 11 1
11 7 12 1 #Down
12 8 13 1
13 8 14 1
14 8 15 2
15 13 16 1
16 17 16 1 #Up
17 17 18 1
18 17 19 1
19 18 20 1
20 19 21 1
21 19 22 1 #Down
22 20 23 1 #Up
23 21 24 1 #Down
24 23 25 1
25 23 26 1
26 25 27 1
27 25 28 2
28 26 29 2
29 27 30 2
30 30 31 1
31 7 11 1
32 20 21 1
33 29 30 1
34 6 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 11 36 1 #Up
39 33 37 1 #Up
40 32 38 1 #Down
41 36 39 1
42 39 40 2
43 39 41 1
