Showing structure for FDB008177 (2-Methyl-3-pentenoic acid)

71587183
  -OEChem-09042103493D

18 17  0     1  0  0  0  0  0999 V2000
   -1.7777    1.0391   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.8694    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.6399   -0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9803   -1.9627   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.7243    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.4884    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.0151    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.9450   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.4372   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.2115    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -1.9091   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -2.7861   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.3861    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.1422    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.5048   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    1.2734   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.8478   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7691   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587183

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.15
14 0.15
18 0.5
2 -0.57
3 0.2
5 -0.29
6 0.66
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
1 8 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0444556F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8026

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14387629220338505111
16714656 1 18127699428928503222
20096714 4 18333730191544502128
21040471 1 18342732971119737522
23552423 10 18334851740776646082
24536 1 17989488532721168324
5084963 1 18270109094128323422

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.8
1.55
1
1.55
0.46
-0.1
-0.69
0.36
-0.76
0.19
-0.11
-0.23
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.466

> <PUBCHEM_SHAPE_VOLUME>
96.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI