Showing structure for FDB001291 (Nopol)

31408
  -OEChem-09042102333D

30 31  0     1  0  0  0  0  0999 V2000
   -2.7345   -0.9902    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.8461    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    0.5173    0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2735   -0.0807   -0.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5889    0.6907   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.5279    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.8013   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -1.3890    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.9652   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.5735    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.7675   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.6070   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.4529    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.6773   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.2095   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.7245   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    2.5242    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.2519    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -1.7475    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.6833    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -2.2425    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -2.3159    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.8231   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.6990   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.2436    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    1.0647   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.5004   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.3703   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -0.5736   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.8674    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
11
4
10
5
12
7
1
9
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
12 0.28
25 0.15
30 0.4
4 0.12
6 0.14
7 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00007AB000000003

> <PUBCHEM_MMFF94_ENERGY>
34.3308

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17703508886762367836
12423570 1 17187876128764469348
13024252 1 14931598047242815534
137420 1 12639089966521675356
14128692 85 18191311485396332566
15001771 113 18122633759847402262
16945 1 18200586003362861324
17990270 104 18270668797270974975
20653091 64 18336825278021863120
23552423 10 18113900407928922479
241688 4 18044380426556265136
2748010 2 17915166932546418620
29004967 10 18201997733221842465
5084963 1 18259989262173399908
68250623 7 17985842436331299372

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.32
1.83
1.28
2.44
0.18
0.07
1.03
-0.37
-0.61
0.4
-0.19
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.15

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI