ALIGN 24
1 1:C1c 11:C1c
2 2:C1c 15:C1c
3 3:N1b 16:N1b
4 4:C1b 6:C1b #M1
5 5:C2b 17:C2b
6 6:O1a 18:O1a
7 7:C5a 19:C5a
8 8:O1a 3:O2a #R1
9 9:C2b 20:C2b
10 10:O5a 21:O5a
11 11:R 22:R
12 12:C1b 23:C1b
13 13:C1b 24:C1b
14 14:C1b 25:C1b
15 15:C1b 26:C1b
16 16:C1b 27:C1b
17 17:C1b 28:C1b
18 18:C1b 29:C1b
19 19:C1b 30:C1b
20 20:C1b 31:C1b
21 21:C1b 32:C1b
22 22:C1b 33:C1b
23 23:C1b 34:C1b
24 24:C1a 35:C1a
- * 1:C1y #D1
ENTRY1
COMPOUND
C00195
ATOM 24
1 C1c C -3.9241 -0.0414
2 C1c C -3.2345 -0.4241
3 N1b N -3.9310 0.7448
4 C1b C -4.6000 -0.4414
5 C2b C -2.5552 -0.0276
6 O1a O -3.2276 -1.2138
7 C5a C -3.2586 1.1448
8 O1a O -5.2828 -0.0552
9 C2b C -1.8724 -0.4103
10 O5a O -3.2655 1.9276
11 R R -2.5759 0.7586
12 C1b C -1.1931 -0.0138
13 C1b C -0.5069 -0.3966
14 C1b C 0.1724 0.0000
15 C1b C 0.8552 -0.3828
16 C1b C 1.5379 0.0138
17 C1b C 2.2207 -0.3690
18 C1b C 2.9000 0.0310
19 C1b C 3.5862 -0.3552
20 C1b C 4.2655 0.0448
21 C1b C 4.9517 -0.3414
22 C1b C 5.6276 0.0586
23 C1b C 6.3172 -0.3276
24 C1a C 6.9931 0.0724
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 2
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
ENTRY2
COMPOUND
C02686
ATOM 35
1 C1y C -0.9549 -12.3142
2 O2x O -1.6975 -11.8852
3 O2a O -0.1003 -11.9211
4 C1y C -0.9583 -13.1612
5 C1y C -2.4292 -12.3142
6 C1b C 0.6210 -12.3322
7 C1y C -1.6975 -13.5902
8 O1a O -0.2156 -13.5902
9 C1y C -2.4292 -13.1612
10 C1b C -3.1573 -11.8852
11 C1c C 1.3201 -11.9211
12 O1a O -1.7010 -14.4372
13 O1a O -3.1650 -13.5902
14 O1a O -3.8102 -12.4365
15 C1c C 2.0303 -12.3322
16 N1b N 1.3201 -11.1100
17 C2b C 2.7371 -11.9211
18 O1a O 2.0303 -13.1467
19 C5a C 2.0193 -10.7059
20 C2b C 3.4439 -12.3322
21 O5a O 2.0193 -9.8948
22 R R 2.7225 -11.1100
23 C1b C 4.1464 -11.9211
24 C1b C 4.8497 -12.3322
25 C1b C 5.5599 -11.9211
26 C1b C 6.2667 -12.3322
27 C1b C 6.9693 -11.9211
28 C1b C 7.6725 -12.3322
29 C1b C 8.3828 -11.9211
30 C1b C 9.0819 -12.3322
31 C1b C 9.7887 -11.9211
32 C1b C 10.5065 -12.3322
33 C1b C 11.2056 -11.9211
34 C1b C 11.9158 -12.3322
35 C1a C 12.6115 -11.9211
BOND 35
1 1 2 1
2 1 3 1 #Up
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 1 #Down
8 5 9 1
9 5 10 1 #Up
10 6 11 1
11 7 12 1 #Up
12 9 13 1 #Up
13 10 14 1
14 11 15 1
15 11 16 1 #Down
16 15 17 1
17 15 18 1 #Up
18 16 19 1
19 17 20 2
20 19 21 2
21 19 22 1
22 20 23 1
23 23 24 1
24 24 25 1
25 25 26 1
26 26 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 32 33 1
33 33 34 1
34 34 35 1
35 7 9 1
