7858
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6857   -0.3900    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.5818    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.0471   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.1447    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    1.4218   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    0.9496    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.4404   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -0.6108   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    0.2345    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -0.6553   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7858

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.4
2 0.42
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
00001EB200000002

>  <PUBCHEM_MMFF94_ENERGY>
1.2066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11024109841059816645
20096714 4 12175616287197530642
21015797 1 9582929364451257692
5460574 1 9439406826011785702

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
2.15
0.72
0.67
0.03
0.05
-0.03
-0.27
0.25
-0.09
0.01
0.09
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
127.05

>  <PUBCHEM_SHAPE_VOLUME>
52.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
