ALIGN 20
1 1:C1c 1:C1c
2 2:C5a 2:C5a
3 3:N1b 3:N1b
4 4:C1b 4:C1b #M1
5 5:N1b 5:N1b
6 6:O5a 6:O5a
7 7:C5a 7:C5a
8 8:S1a 8:S2a #R1
9 9:C1b 9:C1b
10 10:C1b 10:C1b
11 11:O5a 11:O5a
12 12:C6a 12:C6a
13 13:C1b 13:C1b
14 14:O6a 14:O6a
15 15:O6a 15:O6a
16 16:C1c 16:C1c
17 17:C6a 17:C6a
18 18:N1a 18:N1a
19 19:O6a 19:O6a
20 20:O6a 20:O6a
- * 21:C5a #D1
ENTRY1
COMPOUND
C00051
ATOM 20
1 C1c C 23.3035 -16.0833
2 C5a C 24.5382 -16.7445
3 N1b N 22.1157 -16.8206
4 C1b C 23.3035 -14.6849
5 N1b N 25.7259 -16.0073
6 O5a O 24.6026 -18.3530
7 C5a C 20.8813 -16.1593
8 S1a S 24.4914 -13.9477
9 C1b C 26.9605 -16.6684
10 C1b C 19.6876 -16.8966
11 O5a O 20.8812 -14.7610
12 C6a C 28.1483 -15.9255
13 C1b C 18.4589 -16.2355
14 O6a O 29.3830 -16.5865
15 O6a O 28.1541 -14.5269
16 C1c C 17.2652 -16.9787
17 C6a C 16.0306 -16.3174
18 N1a N 17.3120 -18.3770
19 O6a O 14.8779 -17.1132
20 O6a O 16.0540 -14.9131
BOND 19
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 2
6 3 7 1
7 4 8 1
8 5 9 1
9 7 10 1
10 7 11 2
11 9 12 1
12 10 13 1
13 12 14 1
14 12 15 2
15 13 16 1
16 16 17 1
17 16 18 1 #Down
18 17 19 1
19 17 20 2
ENTRY2
COMPOUND
C14864
ATOM 24
1 C1c C 26.4098 -19.8765
2 C5a C 27.6348 -20.5325
3 N1b N 25.2314 -20.6080
4 C1b C 26.4098 -18.4892
5 N1b N 28.8131 -19.8011
6 O5a O 27.6987 -22.1284
7 C5a C 24.0067 -19.9519
8 S2a S 27.5884 -17.7578
9 C1b C 30.0380 -20.4570
10 C1b C 22.8224 -20.6834
11 O5a O 24.0066 -18.5647
12 C6a C 31.2164 -19.7200
13 C1b C 21.6034 -20.0275
14 O6a O 32.4414 -20.3758
15 O6a O 31.2222 -18.3324
16 C1c C 20.4191 -20.7649
17 C6a C 19.1943 -20.1088
18 N1a N 20.4656 -22.1522
19 O6a O 18.0506 -20.8983
20 O6a O 19.2175 -18.7156
21 C5a C 27.5444 -16.3805
22 C1b C 26.2835 -15.7049
23 O5a O 28.7090 -15.6572
24 X Cl 25.0815 -16.4511
BOND 23
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 2
6 3 7 1
7 4 8 1
8 5 9 1
9 7 10 1
10 7 11 2
11 9 12 1
12 10 13 1
13 12 14 1
14 12 15 2
15 13 16 1
16 16 17 1
17 16 18 1 #Down
18 17 19 1
19 17 20 2
20 8 21 1
21 21 22 1
22 21 23 2
23 22 24 1
