6184
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.9542    1.0335    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.7676    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.4732   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.7513    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -1.1414   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.2785   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.3188   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.0513    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -1.1024    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -1.2375   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -2.5559   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.1569    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.1590    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.4305    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -1.7130   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.3737   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.9768   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.9504   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.7096   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6184

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
5
19
11
10
9
8
12
2
3
15
13
7
14
6
16
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
5 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000182800000012

>  <PUBCHEM_MMFF94_ENERGY>
10.8812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18051429644694112140
18185500 45 17328591029564839300
20096714 4 18268720423785178706
21040471 1 18336551525238062660
21922407 69 15937273211933841216
24536 1 17846223193829170874
5084963 1 18189069641095215139

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.31
1.65
0.88
0.28
0.2
0.02
-0.81
-0.01
0
0.1
-0.21
-0.08
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.336

>  <PUBCHEM_SHAPE_VOLUME>
89.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
