NMPC 084-1-Hexen-3-yne (139568)
  -OEChem-10072302103D

 14 13  0     0  0  0  0  0  0999 V2000
   -2.0643    0.4883    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.9087   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4410    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.4038   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.3647   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.7891    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.0491   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.0201    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.4873    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.4582   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.8556   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.3045   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.7886    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.7496    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139568

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.2
12 0.15
13 0.15
14 0.15
3 -0.2
4 -0.06
5 -0.09
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 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>
0002213000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9334

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 8574710191403484223
20096714 4 9439108862929964784
23552423 10 18186804655805751682
29004967 10 17632579340146462040
5460574 1 9223232944470893568

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
4.52
0.98
0.62
0.04
0.15
0
1.38
0
-0.13
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.214

> <PUBCHEM_SHAPE_VOLUME>
79.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
