ALIGN 36
1 1:C1y 1:C1y
2 2:N4y 2:N4y
3 3:O2x 3:O2x
4 4:C1y 4:C1y
5 5:C8y 5:C8y
6 6:C8x 6:C8x
7 7:C1y 7:C1y
8 8:C1y 8:C1y
9 9:O1a 9:O1a
10 10:N4x 10:N4x
11 11:O5x 11:O5x
12 12:C8x 12:C8x
13 13:C1b 13:C1b
14 14:O1a 14:O1a
15 15:C8y 15:C8y
16 16:O2b 16:O2b
17 17:O5x 17:O5x
18 18:P1b 18:P1b
19 19:O2c 19:O2c
20 20:O1c 20:O1c
21 21:O1c 21:O1c
22 22:P1b 22:P1b
23 23:O2b 23:O2b
24 24:O1c 24:O1c
25 25:O1c 25:O1c
26 26:C1y 26:C1y
27 27:O2x 27:O2x
28 28:C1y 28:C1y
29 29:C1y 29:C1y #M1
30 30:C1y 30:C1y
31 31:O1a 31:O1a
32 32:C1y 32:C1y
33 33:C1b 33:C6a #R1
34 34:O1a 34:O1a
35 35:O1a 35:O1a
36 36:O1a 36:O6a #M1
- * 37:O6a #D1
ENTRY1
COMPOUND
C00029
ATOM 36
1 C1y C 7.7671 -11.3417
2 N4y N 8.5617 -11.0816
3 O2x O 7.1255 -10.8664
4 C1y C 7.5243 -12.1501
5 C8y C 9.1792 -11.6293
6 C8x C 8.7315 -10.2732
7 C1y C 6.4488 -11.3589
8 C1y C 6.6986 -12.1501
9 O1a O 8.0099 -12.8158
10 N4x N 9.9738 -11.3693
11 O5x O 9.0164 -12.4378
12 C8x C 9.5158 -10.0055
13 C1b C 5.6611 -11.1057
14 O1a O 6.2060 -12.8124
15 C8y C 10.1401 -10.5573
16 O2b O 5.0747 -11.6818
17 O5x O 10.9279 -10.3007
18 P1b P 4.2490 -11.6818
19 O2c O 3.4233 -11.6818
20 O1c O 4.2456 -12.5074
21 O1c O 4.2456 -10.8560
22 P1b P 2.6010 -11.6783
23 O2b O 1.7719 -11.6783
24 O1c O 2.5941 -12.5005
25 O1c O 2.5941 -10.8526
26 C1y C 1.0572 -12.0874
27 O2x O 0.3460 -11.6783
28 C1y C 1.0572 -12.9130
29 C1y C -0.3686 -12.0874
30 C1y C 0.3460 -13.3263
31 O1a O 1.7719 -13.3263
32 C1y C -0.3686 -12.9130
33 C1b C -1.0833 -11.6783
34 O1a O 0.3460 -14.1520
35 O1a O -1.0833 -13.3263
36 O1a O -1.7936 -12.0874
BOND 38
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 1
15 13 16 1
16 15 17 2
17 16 18 1
18 18 19 1
19 18 20 1
20 18 21 2
21 19 22 1
22 22 23 1
23 22 24 1
24 22 25 2
25 23 26 1
26 26 27 1
27 26 28 1
28 27 29 1
29 28 30 1
30 28 31 1 #Down
31 29 32 1
32 29 33 1 #Up
33 30 34 1 #Up
34 32 35 1 #Down
35 33 36 1
36 7 8 1
37 12 15 1
38 30 32 1
ENTRY2
COMPOUND
C00167
ATOM 37
1 C1y C 28.3714 -18.2113
2 N4y N 29.1608 -15.9844
3 O2x O 27.2517 -17.3935
4 C1y C 27.9688 -19.4883
5 C8y C 27.9843 -15.2799
6 C8x C 30.3685 -15.2799
7 C1y C 26.1571 -18.1861
8 C1y C 26.5973 -19.4883
9 O1a O 28.7739 -20.5954
10 N4x N 27.9843 -13.8960
11 O5x O 26.7955 -15.9593
12 C8x C 30.3685 -13.8960
13 C1b C 24.8550 -17.7709
14 O1a O 25.7985 -20.6018
15 C8y C 29.1670 -13.2103
16 O2b O 24.5655 -16.4312
17 O5x O 29.1608 -12.0554
18 P1b P 23.1942 -16.4312
19 O2c O 21.8229 -16.4312
20 O1c O 23.1942 -14.9897
21 O1c O 23.1880 -17.8661
22 P1b P 20.4578 -16.4312
23 O2b O 19.0865 -16.4248
24 O1c O 20.4578 -14.9897
25 O1c O 20.4578 -17.8661
26 C1y C 17.7214 -16.4248
27 O2x O 17.0358 -15.2296
28 C1y C 17.0358 -17.6263
29 C1y C 15.6518 -15.2422
30 C1y C 15.6644 -17.6327
31 O1a O 17.7214 -18.8089
32 C1y C 14.9598 -16.4438
33 C6a C 14.9598 -14.0597
34 O1a O 14.9914 -18.8215
35 O1a O 13.5949 -16.4500
36 O6a O 15.6330 -12.8706
37 O6a O 13.5885 -14.0721
BOND 39
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 1
15 13 16 1
16 15 17 2
17 16 18 1
18 18 19 1
19 18 20 1
20 18 21 2
21 19 22 1
22 22 23 1
23 22 24 1
24 22 25 2
25 26 23 1 #Down
26 26 27 1
27 26 28 1
28 27 29 1
29 28 30 1
30 28 31 1 #Down
31 29 32 1
32 29 33 1 #Up
33 30 34 1 #Up
34 32 35 1 #Down
35 33 36 1
36 33 37 2
37 7 8 1
38 12 15 1
39 30 32 1
