NMPC 117-1-Penten-3-ol (12020)
  -OEChem-10102316143D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.3439    1.8802   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.2497    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.5128   -0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8882   -1.1699   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.3269    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.1460   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.4686    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    0.9570   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    0.3648   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -1.2751    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.4153   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.9033    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.2535    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.0493    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.7242    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.2550   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  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
  2  8  1  0  0  0  0
  3  5  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  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12020

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
3 0.42
5 -0.29
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002EF400000001

> <PUBCHEM_MMFF94_ENERGY>
2.7874

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583526412097346362
16714656 1 18120383055229245933
18185500 45 18269556211546855343
20096714 4 17474676525424569901
21040471 1 17617094707502470024
23552449 11 18046889748271879507
29004967 10 18264207078892805531
5943 1 13342700566653476313

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.41
1.58
0.66
0.04
0.5
0.01
-1.27
-0.03
-0.02
-0.09
-0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
205.929

> <PUBCHEM_SHAPE_VOLUME>
78.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
