92210
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.0622   -0.9002    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.3340   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.4451    0.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5481    0.1620   -0.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2353    1.0576    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.4637    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.9209   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -0.7511    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -0.8465    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.1483   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.3858    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    1.6073    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    1.2990   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    0.7899    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.5699   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.5741   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -2.0153   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.1106   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.5720    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -0.4916    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92210

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
4 0.56
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001683200000007

>  <PUBCHEM_MMFF94_ENERGY>
12.4676

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335969922183607273
14128692 85 18337121110910675198
16714656 1 18336270024581297014
21040471 1 18192991753711407320
23552423 10 17753053795627983978
29004967 10 17917145005483159634
5084963 1 18413109472124369673

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.41
1.24
0.78
1.58
0.17
0
-1.11
0.03
-0.29
0.02
-0.16
0.02
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
293.45

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
