ALIGN 44
1 1:C8y 34:C8y
2 2:C8y 32:C8y
3 3:C8y 40:C8y
4 4:C8x 29:C8x
5 5:O2x 27:O2x
6 6:C8x 37:C8x
7 7:O2a 53:O2a
8 8:C8x 47:C8x
9 9:C8y 25:C8y
10 10:C8y 24:C8y
11 11:C8y 43:C8y
12 12:C1y 14:C1y
13 13:O2a 28:O2a
14 14:C8y 26:C8y
15 15:O1a 49:O1a
16 16:O2x 15:O2x
17 17:C1y 19:C1y
18 18:C1y 33:C1y
19 19:C8x 30:C8x
20 19:C8x 30:C8x
21 20:C8x 31:C8x
22 21:C1y 16:C1y
23 22:C1y 18:C1y
24 23:O1a 20:O1a
25 24:O2x 38:O2x
26 25:C1y 39:C1y
27 26:C8y 35:C8y
28 27:C8x 36:C8x
29 28:C1y 17:C1y
30 29:C1b 23:C1b
31 30:O1a 21:O1a
32 31:C1y 44:C1y
33 32:C1y 45:C1y
34 33:O1a 46:O1a
35 34:C8y 41:C8y
36 35:O1a 42:O1a
37 36:O1a 22:O1a
38 37:O1a 54:O1a
39 38:C1y 50:C1y
40 39:C1b 1:C1b #M1
41 40:O1a 51:O1a
42 41:O1a 48:O1a
43 42:O1a 52:O1a
44 43:O1a 2:O7a #R1
- * 3:C7a #D1
ENTRY1
COMPOUND
C08639
ATOM 43
1 C8y C -0.8828 0.6000
2 C8y C -0.8793 1.4241
3 C8y C -1.5931 0.1862
4 C8x C -0.1690 0.1828
5 O2x O -0.1621 1.8345 #+
6 C8x C -1.5931 1.8379
7 O2a O -1.5897 -0.6345
8 C8x C -2.3069 0.6000
9 C8y C 0.5448 0.5931
10 C8y C 0.5483 1.4172
11 C8y C -2.3069 1.4241
12 C1y C -2.4241 -1.2172
13 O2a O 1.2000 0.2103
14 C8y C 1.2655 1.8276
15 O1a O -3.0207 1.8379
16 O2x O -3.1379 -0.8069
17 C1y C -2.4241 -2.0414
18 C1y C 1.9724 -0.2448
19 C8x C 1.9759 1.4103
20 C8x C 1.2655 2.6517
21 C1y C -3.8552 -1.2172
22 C1y C -3.1379 -2.4552
23 O1a O -1.7103 -2.4552
24 O2x O 1.9621 -1.0655
25 C1y C 2.6897 0.1621
26 C8y C 2.6931 1.8207
27 C8x C 1.9828 3.0586
28 C1y C -3.8552 -2.0414
29 C1b C -4.5690 -0.8034
30 O1a O -3.1379 -3.2793
31 C1y C 2.6724 -1.4862
32 C1y C 3.4000 -0.2586
33 O1a O 2.7000 0.9862
34 C8y C 2.6966 2.6448
35 O1a O 3.4034 1.4034
36 O1a O -4.5690 -2.4552
37 O1a O -5.2828 -1.2172
38 C1y C 3.3897 -1.0862
39 C1b C 2.6621 -2.3138
40 O1a O 4.1207 0.1448
41 O1a O 3.4138 3.0552
42 O1a O 4.1000 -1.5069
43 O1a O 1.9414 -2.7172
BOND 47
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 2
9 5 10 2
10 6 11 2
11 12 7 1 #Up
12 9 13 1
13 10 14 1
14 11 15 1
15 12 16 1
16 12 17 1
17 18 13 1 #Up
18 14 19 2
19 14 20 1
20 16 21 1
21 17 22 1
22 17 23 1 #Down
23 18 24 1
24 18 25 1
25 19 26 1
26 20 27 2
27 21 28 1
28 21 29 1 #Up
29 22 30 1 #Up
30 24 31 1
31 25 32 1
32 25 33 1 #Down
33 26 34 2
34 26 35 1
35 28 36 1 #Down
36 29 37 1
37 31 38 1
38 31 39 1 #Up
39 32 40 1 #Up
40 34 41 1
41 38 42 1 #Down
42 39 43 1
43 8 11 1
44 9 10 1
45 22 28 1
46 27 34 1
47 32 38 1
ENTRY2
COMPOUND
C12096
ATOM 54
1 C1b C 20.4507 -14.7720
2 O7a O 19.7328 -15.1858
3 C7a C 19.7249 -16.0125
4 C2b C 19.0024 -16.4223
5 O6a O 20.4395 -16.4359
6 C2b C 18.9957 -17.2500
7 C8y C 18.2738 -17.6567
8 C8x C 17.5668 -17.2370
9 C8x C 16.8449 -17.6438
10 C8y C 16.8383 -18.4729
11 C8x C 17.5535 -18.8953
12 C8x C 18.2713 -18.4844
13 O1a O 16.1163 -18.8838
14 C1y C 15.5222 -13.5308
15 O2x O 14.8059 -13.1178
16 C1y C 14.0872 -13.5303
17 C1y C 14.0872 -14.3594
18 C1y C 14.8059 -14.7761
19 C1y C 15.5245 -14.3594
20 O1a O 16.2437 -14.7751
21 O1a O 14.8059 -15.6053
22 O1a O 13.3686 -14.7761
23 C1b C 13.3686 -13.1178
24 C8y C 18.2968 -11.0305
25 C8y C 18.2933 -11.8622
26 C8y C 19.0217 -10.6167
27 O2x O 17.5830 -10.6098 #+
28 O2a O 18.9492 -12.2422
29 C8x C 17.5761 -12.2767
30 C8x C 19.7431 -11.0339
31 C8x C 19.0217 -9.7815
32 C8y C 16.8582 -11.0236
33 C1y C 19.7293 -12.6974
34 C8y C 16.8547 -11.8553
35 C8y C 20.4679 -10.6201
36 C8x C 19.7466 -9.3635
37 C8x C 16.1367 -10.6064
38 O2x O 19.7293 -13.5257
39 C1y C 20.4507 -12.2836
40 C8y C 16.1367 -12.2733
41 C8y C 20.4713 -9.7849
42 O1a O 21.1859 -11.0339
43 C8y C 15.4153 -11.0236
44 C1y C 20.4507 -13.9436
45 C1y C 21.1652 -12.6974
46 O1a O 20.4507 -11.4553
47 C8x C 15.4153 -11.8553
48 O1a O 21.1893 -9.3704
49 O1a O 14.6974 -10.6133
50 C1y C 21.1652 -13.5257
51 O1a O 21.8866 -12.2836
52 O1a O 21.8866 -13.9402
53 O2a O 16.1376 -13.1025
54 O1a O 12.6541 -13.5302
BOND 59
1 10 13 1
2 6 7 1
3 1 2 1
4 2 3 1
5 3 4 1
6 3 5 2
7 4 6 2
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 12 7 1
14 30 35 1
15 31 36 2
16 32 37 1
17 33 38 1
18 33 39 1
19 34 40 1
20 35 41 2
21 35 42 1
22 37 43 2
23 38 44 1
24 39 45 1
25 39 46 1 #Down
26 40 47 2
27 41 48 1
28 43 49 1
29 44 50 1
30 44 1 1 #Up
31 45 51 1 #Up
32 50 52 1 #Down
33 32 34 2
34 36 41 1
35 43 47 1
36 45 50 1
37 24 25 1
38 24 26 1
39 24 27 2
40 25 28 1
41 25 29 2
42 26 30 2
43 26 31 1
44 27 32 1
45 33 28 1 #Up
46 29 34 1
47 19 20 1 #Down
48 40 53 1
49 18 21 1 #Up
50 17 22 1 #Down
51 16 23 1 #Up
52 14 15 1
53 15 16 1
54 16 17 1
55 17 18 1
56 18 19 1
57 19 14 1
58 14 53 1 #Up
59 23 54 1
