ALIGN 20
1 1:C1y 20:C1y
2 2:O2x 18:O2x
3 3:C1y 21:C1y
4 4:C1y 17:C1y
5 5:C1y 19:C1y
6 6:C1b 16:C1b
7 7:O1a 22:O1a
8 8:O2b 13:O2b #M1
9 9:P1b 8:P1b #R1
10 11:O1c 14:O1c #M1
11 12:O1c 15:O1c #M1
12 21:N4y 23:N4y
13 22:C8y 25:C8y
14 23:C8x 26:C8x
15 24:N5x 27:N5x
16 25:O5x 28:O5x
17 26:C8x 29:C8x
18 27:C8y 30:C8y
19 28:N1a 31:N1a
20 29:O1a 24:O1a
- 10:O2c * #D1
- * 4:O2b #D1
ENTRY1
COMPOUND
C00063
ATOM 29
1 C1y C 29.4209 -15.6738
2 O2x O 28.3291 -14.8682
3 C1y C 29.0121 -17.0461
4 C1y C 27.1905 -15.7089
5 C1y C 27.6108 -17.0461
6 C1b C 25.8533 -15.2769
7 O1a O 26.7758 -18.1672
8 O2b O 24.8198 -16.2111
9 P1b P 23.4242 -16.2111
10 O2c O 22.0287 -16.2111
11 O1c O 23.4185 -17.6125
12 O1c O 23.4185 -14.8155
13 P1b P 20.6274 -16.2052
14 O2c O 19.2319 -16.2052
15 O1c O 20.6216 -17.6008
16 O1c O 20.6216 -14.8097
17 P1b P 17.8363 -16.1994
18 O1c O 17.8305 -17.5949
19 O1c O 16.4408 -16.1935
20 O1c O 17.8305 -14.8038
21 N4y N 30.7619 -15.2316
22 C8y C 31.9081 -15.9375
23 C8x C 30.7056 -13.8345
24 N5x N 33.1312 -15.2418
25 O5x O 31.9071 -17.3379
26 C8x C 31.9148 -13.1295
27 C8y C 33.1367 -13.8344
28 N1a N 34.3551 -13.1455
29 O1a O 29.8534 -18.1742
BOND 30
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 1
5 4 6 1 #Up
6 5 7 1 #Down
7 6 8 1
8 8 9 1
9 9 10 1
10 9 11 1
11 9 12 2
12 10 13 1
13 13 14 1
14 13 15 1
15 13 16 2
16 14 17 1
17 17 18 1
18 17 19 1
19 17 20 2
20 4 5 1
21 21 22 1
22 21 23 1
23 22 24 1
24 22 25 2
25 23 26 2
26 24 27 2
27 27 28 1
28 26 27 1
29 1 21 1 #Up
30 3 29 1 #Down
ENTRY2
COMPOUND
C03691
ATOM 42
1 C1z C 15.6017 -14.7193
2 O2x O 14.4467 -14.0505
3 C1x C 15.6017 -16.0483
4 O2b O 17.7212 -16.3121
5 C6a C 16.7432 -14.0505
6 C1y C 13.2935 -14.7193
7 C1y C 14.4467 -16.7344
8 P1b P 19.0574 -16.3121
9 O6a O 16.7372 -12.7274
10 O6a O 17.8852 -14.7193
11 C1y C 13.2935 -16.0483
12 O1a O 14.4526 -18.0519
13 O2b O 20.3749 -16.3121
14 O1c O 19.0574 -17.6367
15 O1c O 19.0574 -14.9820
16 C1b C 21.7053 -16.3121
17 C1y C 22.9645 -16.7053
18 O2x O 24.0367 -15.9250
19 C1y C 23.3866 -17.9647
20 C1y C 25.1261 -16.7227
21 C1y C 24.7344 -17.9647
22 O1a O 22.6250 -18.9726
23 N4y N 25.9704 -14.5017
24 O1a O 25.5133 -18.9609
25 C8y C 24.8098 -13.8285
26 C8x C 27.1298 -13.8518
27 N5x N 24.7458 -12.4983
28 O5x O 23.6680 -14.4841
29 C8x C 27.1298 -12.5041
30 C8y C 25.9762 -11.8307
31 N1a N 25.9762 -10.5062
32 C1c C 12.0815 -13.9986
33 C1c C 12.0864 -12.6066
34 C1b C 10.8834 -11.9066
35 O1a O 10.8182 -10.5146
36 N1b N 12.0785 -16.7392
37 O1a O 13.2846 -11.9149
38 O1a O 10.8661 -14.6871
39 C5a C 12.0782 -18.1322
40 O5a O 13.2846 -18.8282
41 C1b C 10.8728 -18.8282
42 O1a O 9.6383 -18.1155
BOND 44
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
44 41 42 1
