ALIGN 7
1 6:C1c 14:C5a #R1
2 10:C1b 15:C1b #M1
3 11:O1a 19:O5a #M1
4 30:C1b 16:C1b
5 31:C6a 17:C6a
6 32:O6a 18:O6a
7 33:O6a 20:O6a
- 2:C8y * #D1
- * 8:S2a #D1
ENTRY1
COMPOUND
C05381
ATOM 33
1 N5y N 38.6053 -11.0408 #+
2 C8y C 39.2459 -9.8004
3 C8y C 39.5894 -12.0310
4 C1b C 37.3938 -10.3478
5 S2x S 40.6203 -10.0274
6 C1c C 38.6168 -8.5540
7 C8y C 40.8300 -11.4019
8 C1a C 39.4320 -13.4112
9 C8y C 36.1882 -11.0468
10 C1b C 37.2309 -8.4726
11 O1a O 39.3856 -7.3893
12 C1b C 42.0705 -12.0426
13 C8y C 36.1882 -12.4502
14 C8x C 34.9652 -10.3536
15 C1b C 43.2411 -11.2855
16 N5x N 34.9652 -13.1667
17 N1a N 37.3938 -13.1491
18 N5x N 33.7655 -11.0468
19 O2b O 44.4816 -11.9261
20 C8y C 33.7655 -12.4502
21 P1b P 45.6523 -11.1690
22 C1a C 32.5599 -13.1491
23 O2c O 46.8926 -11.8096
24 O1c O 46.0074 -12.6366
25 P1b P 48.0634 -11.0524
26 O1c O 49.2980 -11.6874
27 O1c O 48.4186 -12.5201
28 O1c O 45.6523 -9.7733
29 O1c O 48.0634 -9.6568
30 C1b C 36.6019 -7.2187
31 C6a C 35.1969 -7.1360
32 O6a O 34.4291 -8.3020
33 O6a O 34.5736 -5.8930
BOND 34
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 6 10 1
10 6 11 1
11 7 12 1
12 9 13 2
13 9 14 1
14 12 15 1
15 13 16 1
16 13 17 1
17 14 18 2
18 15 19 1
19 16 20 2
20 19 21 1
21 20 22 1
22 21 23 1
23 21 24 1
24 23 25 1
25 25 26 1
26 25 27 1
27 5 7 1
28 18 20 1
29 21 28 2
30 25 29 2
31 10 30 1
32 30 31 1
33 31 32 2
34 31 33 1
ENTRY2
COMPOUND
C16254
ATOM 20
1 C1c C 27.9261 -21.3241
2 C1b C 29.1185 -22.0255
3 C1b C 26.7338 -22.0255
4 S1a S 27.9261 -19.9213
5 C1b C 30.3108 -21.3241
6 C1b C 25.5414 -21.3241
7 C1b C 31.5733 -22.0255
8 S2a S 25.5414 -19.9213
9 C1b C 32.7656 -21.3241
10 C5a C 33.9580 -22.0255
11 O5a O 33.9580 -23.4282
12 N1b N 35.2906 -21.3241
13 R R 36.6933 -21.3241
14 C5a C 24.3376 -19.2500
15 C1b C 23.1251 -19.9500
16 C1b C 21.9127 -19.2500
17 C6a C 20.7003 -19.9500
18 O6a O 19.4878 -19.2500
19 O5a O 24.3271 -17.8504
20 O6a O 20.7003 -21.3499
BOND 19
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 9 10 1
10 10 11 2
11 10 12 1
12 12 13 1
13 8 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 14 19 2
19 17 20 2
