1030
 OpenBabel05082101303D

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.8627   -1.2163    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.1170    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.0675   -0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375   -0.0042   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    1.1710    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.1817   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    0.8542   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -0.9187   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.1210    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.0834   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.2465    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.2528    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -0.6524    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1030

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
12 0.4
13 0.4
2 -0.68
3 0.28
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
0000040600000004

>  <PUBCHEM_MMFF94_ENERGY>
4.7192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10302653209099500342
20096714 4 17988649656588394761
21015797 1 7997152199541457564
5943 1 13217575756918076468

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.65
1.11
0.81
0.34
0.16
-0.06
-0.37
0.19
-0.44
0.15
0.14
-0.01
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
155.791

>  <PUBCHEM_SHAPE_VOLUME>
61.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
