753
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.6345    1.5912    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -0.7408   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -0.8318   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.3624   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.7765    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.3955    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.2712   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.6823    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.7528    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    0.5493    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    1.2200   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.6736    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.1300    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7646    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
753

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.4
13 0.4
14 0.4
2 -0.68
3 -0.68
4 0.28
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000002F100000003

>  <PUBCHEM_MMFF94_ENERGY>
8.2077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655306929215539786
16714656 1 18336832995930329479
20096714 4 17904763280457138968
21040471 1 17833266415816550472
29004967 10 18265053715715212226
5460574 1 9583254841336371251
5943 1 12934826428982640485

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.38
1.26
0.62
0.09
0.38
0.01
-0.84
-0.08
-0.13
0.03
0.01
-0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
185.386

>  <PUBCHEM_SHAPE_VOLUME>
69.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
