670
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3366    1.1140    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -1.0734   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.0309    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.0072   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.2391   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.3034    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.3787   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.1091    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -1.7255    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.0046   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.0899    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.8631   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
670

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
9
6
11
8
10
5
7
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.4
12 0.4
2 -0.68
3 -0.57
4 0.45
5 0.34
6 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000029E0000000C

>  <PUBCHEM_MMFF94_ENERGY>
10.3906

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.516

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9438589901820676998
16714656 1 18337122171983855572
20096714 4 18051693243916800944
21015797 1 9655576322517857574
21040471 1 18194685860680284756
5943 1 8981491513358516076

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.75
1.53
0.6
0.4
0.05
0.01
-0.03
-0.1
-0.49
0.03
-0.01
-0.02
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.614

>  <PUBCHEM_SHAPE_VOLUME>
66.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
