Showing structure for FDB029632 (3-pentanol)

11428
  -OEChem-10012103333D

18 17  0     0  0  0  0  0  0999 V2000
   -0.0245    1.3591    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.0249   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -0.7027    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.6903    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.0004   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.0095   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.0808   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.7584    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -1.7304   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.7390    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.7208   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -0.5741    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.0008    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.0921   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.5545    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.0854   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    1.0181    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    1.3142    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00002CA400000001

> <PUBCHEM_MMFF94_ENERGY>
1.2502

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9007059067008502555
14390081 3 18408320007868656556
16714656 1 18343867705711056502
20096714 4 18339359798400163115
23552423 10 18117565024292150822
29004967 10 18411141350373626330
5460574 1 10159700196271709391

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.42
1
0.65
0.04
0.2
-0.01
-0.19
-0.33
-0.01
0.1
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
201.471

> <PUBCHEM_SHAPE_VOLUME>
79.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI