3066538
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.9451   -1.3258    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.8972    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.0627   -1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0764    0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1362    0.5691   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7011    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.3328    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.4325    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -0.0961   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.1193    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.2264    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.6559   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.3626   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.4466    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.0930    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -1.1788   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.3000   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.7519    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.9871    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    0.8552   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3066538

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.42
14 0.15
2 -0.57
20 0.4
3 -0.68
4 0.34
6 0.49
7 -0.12
8 -0.07

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 9 hydrophobe
5 1 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
002ECAAA00000004

>  <PUBCHEM_MMFF94_ENERGY>
9.4225

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339364067439815796
11769659 78 15267339621715079013
12897270 3 18410296908374251948
16945 1 18410857663514969634
20653085 51 16878517829093968772
21040471 1 18336539520830974187
21293036 1 18410574028238339271
23235685 24 18334859419739788826
23402539 116 18272649026529472084
23402655 69 18265598919850450805
23552423 10 18048035177353091747
2748010 2 18051696834604328120

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.32
1.33
0.85
1.04
0.1
-0.14
0.04
-1.57
-0.06
0.22
-0.2
0.06
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.065

>  <PUBCHEM_SHAPE_VOLUME>
112

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
