nmpc 067-(Z)-2-decylpent-2-endioic acid (5365909)
  -OEChem-10072302043D

 18 17  0     0  0  0  0  0  0999 V2000
    1.6856   -1.5399    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.5471    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.2355   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -0.5681   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3028   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.1139    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.7980   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.1905    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.0281   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.6869   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.6388   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.0432    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.6960    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    0.1001    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1307   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    2.2050    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    2.2443   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -1.8472    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 -0.12
7 0.14
8 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051E09500000001

> <PUBCHEM_MMFF94_ENERGY>
8.6544

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17689713481962259012
23552333 60 18342175531714891314
23552423 10 18115871793543892702
29004967 10 18260829310479064145
5460574 1 9439410137584603767

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.83
1.35
0.73
1.37
0.34
-0.01
-0.54
-0.71
-0.53
0.03
0.34
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.741

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
