Showing structure for FDB011925 (2-Methyl-2-butanol)

6405
  -OEChem-09042105393D

18 17  0     0  0  0  0  0  0999 V2000
   -0.4532    0.1494   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.0035   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7074    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.3918    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.8590    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    0.0286   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.8660    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.6985   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    1.3606    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.0731    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.8448    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.0081    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.3954    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -1.8411   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -0.5727    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.9863    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.2135   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    0.5789   -1.6614 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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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>
6405

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 2 4 5 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>
0000190500000001

> <PUBCHEM_MMFF94_ENERGY>
9.026

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10303827470338089563
16714656 1 17346322613141699676
20096714 4 17982172210488107576
21040471 1 17908990902534082104
24536 1 18266444422178914258
29004967 10 18270400610738643834
5943 1 12360987466608676549

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.12
1.16
0.97
0.98
0.35
-0.33
-0.38
0.21
-0.33
0.25
-0.15
0.03
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.474

> <PUBCHEM_SHAPE_VOLUME>
79.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI