ALIGN 29
1 1:C1y 1:C1y
2 2:C1y 2:C1y
3 3:C1y 3:C1y
4 4:C1y 4:C1y
5 5:C1y 5:C1y
6 6:C1y 6:C1y
7 7:C1y 7:C1y
8 8:C1y 8:C1y
9 9:C1y 9:C1y
10 10:C1y 10:C1y
11 11:C1y 11:C1y
12 12:O2x 12:O2x
13 13:O2a 13:O2a
14 14:N1b 14:N1b
15 15:O1a 15:O1a
16 16:C1b 16:C1b
17 17:O1a 17:O1a
18 18:O1a 18:O1a
19 19:O1a 19:O1a
20 20:O1a 20:O1a
21 21:O1a 21:O1a
22 22:O1a 22:O1a
23 23:O1a 23:O1a
24 24:C5a 24:C5a
25 25:C1c 25:C1c #M1
26 26:N1b 26:N1a #R1
27 27:C1b 27:C1b
28 31:O5a 28:O5a
29 32:S1a 29:S1a
- 28:C5a * #D1
ENTRY1
COMPOUND
C06717
ATOM 32
1 C1y C 3.6583 -6.4625
2 C1y C 4.3750 -6.8792
3 C1y C 5.0927 -6.4642
4 C1y C 5.0936 -5.6367
5 C1y C 4.3770 -5.2242
6 C1y C 3.6593 -5.6350
7 C1y C 0.7917 -7.2958
8 C1y C 0.7917 -8.1250
9 C1y C 1.5120 -8.5417
10 C1y C 2.2282 -8.1250
11 C1y C 2.2282 -7.2958
12 O2x O 1.5120 -6.8833
13 O2a O 2.9430 -6.8839
14 N1b N 2.9430 -8.5411
15 O1a O 0.0732 -8.5420
16 C1b C 0.0732 -6.8830
17 O1a O 1.5131 -9.3708
18 O1a O -0.6500 -7.2875
19 O1a O 4.3780 -4.3951
20 O1a O 5.8108 -6.8817
21 O1a O 4.3740 -7.7083
22 O1a O 2.9412 -5.2217
23 O1a O 5.8128 -5.2251
24 C5a C 2.9375 -9.3667
25 C1c C 3.6542 -9.7792
26 N1b N 4.3733 -9.3675
27 C1b C 3.6532 -10.6083
28 C5a C 5.0914 -9.7809
29 C1a C 5.8106 -9.3692
30 O5a O 5.0905 -10.6100
31 O5a O 2.2214 -9.7764
32 S1a S 2.9340 -11.0241
BOND 33
1 7 16 1 #Up
2 3 4 1
3 9 17 1 #Up
4 4 5 1
5 16 18 1
6 1 13 1 #Up
7 5 6 1
8 5 19 1 #Up
9 7 8 1
10 3 20 1 #Up
11 8 9 1
12 2 21 1 #Up
13 9 10 1
14 6 22 1 #Down
15 10 11 1
16 4 23 1 #Down
17 11 12 1
18 14 24 1
19 12 7 1
20 24 25 1
21 6 1 1
22 25 26 1
23 11 13 1 #Down
24 25 27 1 #Up
25 26 28 1
26 10 14 1 #Down
27 28 29 1
28 1 2 1
29 28 30 2
30 8 15 1 #Down
31 24 31 2
32 2 3 1
33 27 32 1
ENTRY2
COMPOUND
C19703
ATOM 29
1 C1y C 29.0018 -17.0804
2 C1y C 30.2129 -17.7845
3 C1y C 31.4257 -17.0832
4 C1y C 31.4272 -15.6849
5 C1y C 30.2163 -14.9879
6 C1y C 29.0035 -15.6820
7 C1y C 24.1578 -18.4885
8 C1y C 24.1578 -19.8897
9 C1y C 25.3750 -20.5938
10 C1y C 26.5852 -19.8897
11 C1y C 26.5852 -18.4885
12 O2x O 25.3750 -17.7914
13 O2a O 27.7931 -17.7924
14 N1b N 27.7931 -20.5928
15 O1a O 22.9437 -20.5943
16 C1b C 22.9437 -17.7909
17 O1a O 25.3768 -21.9948
18 O1a O 21.7216 -18.4745
19 O1a O 30.2180 -13.5869
20 O1a O 32.6391 -17.7887
21 O1a O 30.2112 -19.1855
22 O1a O 27.7901 -14.9837
23 O1a O 32.6425 -14.9894
24 C5a C 27.7838 -21.9879
25 C1c C 28.9949 -22.6849
26 N1a N 30.2100 -21.9892
27 C1b C 28.9932 -24.0860
28 O5a O 26.5737 -22.6802
29 S1a S 27.7779 -24.7886
BOND 30
1 7 16 1 #Up
2 3 4 1
3 9 17 1 #Up
4 4 5 1
5 16 18 1
6 1 13 1 #Up
7 5 6 1
8 5 19 1 #Up
9 7 8 1
10 3 20 1 #Up
11 8 9 1
12 2 21 1 #Up
13 9 10 1
14 6 22 1 #Down
15 10 11 1
16 4 23 1 #Down
17 11 12 1
18 14 24 1
19 12 7 1
20 24 25 1
21 6 1 1
22 25 26 1 #Up
23 11 13 1 #Down
24 25 27 1
25 10 14 1 #Down
26 1 2 1
27 8 15 1 #Down
28 24 28 2
29 2 3 1
30 27 29 1
