ALIGN 21
1 1:O1a 9:O1a
2 2:O1a 1:O1a
3 3:C1y 2:C1y
4 4:C1y 3:C1y
5 5:C1x 4:C1x
6 6:C1y 5:C1y
7 7:C1y 6:C1y
8 8:C1y 7:C1y
9 9:N1a 8:N1a
10 10:N1a 10:N1a
11 11:O2a 11:O2a
12 12:C1y 12:C1y
13 13:O2x 13:O2x
14 14:C1y 14:C1y #M1
15 15:C1y 15:C1y
16 16:C1y 16:C1y
17 17:C1y 17:C1y
18 18:C1b 18:C4a #R1
19 20:N1a 19:N1a
20 21:O1a 20:O1a
21 22:O1a 21:O1a
- 19:N1a * #D1
- * 22:O4a #D1
ENTRY1
COMPOUND
C01441
ATOM 22
1 O1a O 24.0800 -16.2400
2 O1a O 24.1500 -19.0400
3 C1y C 25.3400 -18.3400
4 C1y C 26.5300 -19.0400
5 C1x C 27.7200 -18.3400
6 C1y C 27.7200 -16.9400
7 C1y C 26.5300 -16.2400
8 C1y C 25.3400 -16.9400
9 N1a N 26.5300 -20.4400
10 N1a N 28.9100 -16.2400
11 O2a O 26.5300 -14.8400
12 C1y C 27.7200 -14.1400
13 O2x O 28.9100 -14.8400
14 C1y C 30.1000 -14.1400
15 C1y C 30.1000 -12.7400
16 C1y C 28.9100 -12.0400
17 C1y C 27.7200 -12.7400
18 C1b C 31.3600 -14.7700
19 N1a N 31.3600 -16.1700
20 N1a N 26.4600 -12.0400
21 O1a O 28.9100 -10.6400
22 O1a O 31.3600 -11.9700
BOND 23
1 13 14 1
2 14 15 1
3 15 16 1
4 16 17 1
5 17 12 1
6 14 18 1 #Up
7 3 2 1 #Down
8 18 19 1
9 17 20 1 #Down
10 16 21 1 #Up
11 15 22 1 #Down
12 3 4 1
13 4 5 1
14 5 6 1
15 6 7 1
16 7 8 1
17 8 3 1
18 4 9 1 #Up
19 6 10 1 #Up
20 7 11 1 #Down
21 8 1 1 #Up
22 12 11 1 #Down
23 12 13 1
ENTRY2
COMPOUND
C17583
ATOM 22
1 O1a O 23.1673 -20.8936
2 C1y C 24.3784 -20.1944
3 C1y C 25.6177 -20.9101
4 C1x C 26.8288 -20.2110
5 C1y C 26.8290 -18.8125
6 C1y C 25.5897 -18.0969
7 C1y C 24.3786 -18.7959
8 N1a N 25.6175 -22.3027
9 O1a O 23.1959 -18.1128
10 N1a N 28.0633 -18.0998
11 O2a O 25.5899 -16.7095
12 C1y C 26.8075 -16.0067
13 O2x O 28.0045 -16.6983
14 C1y C 29.2157 -15.9994
15 C1y C 29.2160 -14.6010
16 C1y C 28.0189 -13.9094
17 C1y C 26.8078 -14.6082
18 C4a C 30.4451 -16.7096
19 N1a N 25.5832 -13.9007
20 O1a O 28.0192 -12.5342
21 O1a O 30.4063 -13.9146
22 O4a O 30.4445 -18.1363
BOND 23
1 2 1 1 #Down
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 2 7 1
8 3 8 1 #Up
9 7 9 1 #Up
10 5 10 1 #Up
11 6 11 1 #Down
12 12 11 1 #Down
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 12 17 1
19 14 18 1 #Up
20 17 19 1 #Down
21 16 20 1 #Up
22 15 21 1 #Down
23 18 22 2
