12020
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -0.1827   -1.3567   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0505    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.6227    0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969    0.9259   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.4431    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    0.6608   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.8746    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.4527    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -1.3143    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.3212   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.7825   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    0.4497   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.0684    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -0.8002   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    1.4542   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.0895   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12020

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
3 0.42
5 -0.29
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 4 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00002EF400000005

>  <PUBCHEM_MMFF94_ENERGY>
6.3517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14871389258161475474
16714656 1 18126858315544542591
20096714 4 18186804694539689136
21040471 1 18342734117728260584
24536 1 18266745666810954225
5943 1 12586218274446284538

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.31
1.16
0.9
0.14
0.07
-0.02
-0.9
-0.13
-0.11
-0.23
0
0.09
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
207.851

>  <PUBCHEM_SHAPE_VOLUME>
77.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
