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RDKit 3D
46 51 0 0 0 0 0 0 0 0999 V2000
-0.1655 -1.5447 3.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -1.0322 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 -0.0844 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 0.6516 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 1.0144 1.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2920 1.9320 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3730 2.2384 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7227 3.5468 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 0.8620 -0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 0.9002 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 2.1276 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 3.0835 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 2.0619 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 2.5346 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0258 1.7733 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3824 1.6061 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1254 0.5270 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4131 0.4753 -2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7051 0.0768 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 -0.2796 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5985 -1.2600 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7776 -2.4848 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4307 -0.1322 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7962 -1.1543 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 -1.8931 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6847 0.9433 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -0.5848 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -0.4482 -0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7060 -2.0040 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.2493 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 -2.8807 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.7600 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 -0.6680 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 0.1739 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 0.4874 -2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6601 1.0306 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3636 0.9082 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7348 0.7024 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3139 -0.4830 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6109 1.0942 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3117 0.5992 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 0.3364 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 -0.4501 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -1.6991 0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5882 -0.9867 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 0.2721 0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
5 3 1 6
5 6 1 0
6 7 1 6
7 8 1 0
6 9 1 0
9 10 1 1
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 2 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
23 26 2 0
9 27 1 0
28 27 1 1
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
44 43 1 6
44 45 1 0
46 45 1 1
46 5 1 0
26 15 1 0
46 28 1 0
44 30 1 0
43 33 2 0
41 34 1 0
M END
> <zinc_id> (1)
ZINC000004097185
> <smiles> (1)
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
$$$$
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