880
 OpenBabel05082101303D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.9628    1.2222   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.1293   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.1716   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    0.1056    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.0269    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.7882   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -1.7082    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.9470   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.0370    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
880

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.51
5 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000037000000003

>  <PUBCHEM_MMFF94_ENERGY>
4.514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9006521414533936387
16714656 1 18410865351606714559
20096714 4 18043253435690922988
21015797 1 10231752327095269731
21040471 1 18122617258604260465
29004967 10 18049161360706527571
5943 1 9927581433285533945

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.88
1.12
0.65
0.52
0.17
0.04
-0.43
-0.17
-0.51
-0.05
0.07
-0.03
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
163.307

>  <PUBCHEM_SHAPE_VOLUME>
58.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
