ALIGN 3
1 1:C6a 7:C5a #R1
2 3:O6a 10:O5a #M1
3 4:R 11:R #M1
- 2:O6a * #D1
- * 3:N1b #D1
ENTRY1
COMPOUND
C00162
ATOM 4
1 C6a C 0.0000 0.0000
2 O6a O 0.7138 -0.4103
3 O6a O 0.0000 0.8276
4 R R -0.7103 -0.4172
BOND 3
1 1 2 1
2 1 3 2
3 1 4 1
ENTRY2
COMPOUND
C12126
ATOM 24
1 C1c C -0.0616 -11.4497
2 C1c C 0.6280 -11.8324
3 N1b N -0.0685 -10.6635
4 C1b C -0.7375 -11.8497
5 C1b C 1.3073 -11.4359
6 O1a O 0.6349 -12.6221
7 C5a C 0.6039 -10.2635
8 O1a O -1.4203 -11.4635
9 C1b C 1.9901 -11.8186
10 O5a O 0.5970 -9.4807
11 R R 1.2866 -10.6497
12 C1b C 2.6694 -11.4221
13 C1b C 3.3556 -11.8049
14 C1b C 4.0349 -11.4083
15 C1b C 4.7177 -11.7911
16 C1b C 5.4004 -11.3945
17 C1b C 6.0832 -11.7773
18 C1b C 6.7625 -11.3773
19 C1b C 7.4487 -11.7635
20 C1b C 8.1280 -11.3635
21 C1b C 8.8142 -11.7497
22 C1b C 9.4901 -11.3497
23 C1b C 10.1797 -11.7359
24 C1a C 10.8556 -11.3359
BOND 23
1 1 2 1
2 1 3 1 #Down
3 1 4 1
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 4 8 1
8 5 9 1
9 7 10 2
10 7 11 1
11 9 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 1
