102993
 OpenBabel05082101313D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -0.0180   -1.0553    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.1164   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.2125    0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5117    1.1745    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.2504   -0.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411   -0.4148   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -0.3578    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.4661    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.3883    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    1.9725    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.6077   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.2060   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    0.2299   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -1.4573   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -1.3967    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.0075    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    0.2586   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
102993

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0001925100000002

>  <PUBCHEM_MMFF94_ENERGY>
12.6534

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.263

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13586263111170333088
16714656 1 18409453569981272598
20096714 4 18197489834474516649
21040471 1 18120648299624784833
23552423 10 17972323914982380330
24536 1 17773576399103132003
29004967 10 17704071789555538290
5943 1 13416736220896328176

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.53
1.13
0.8
0.45
0.27
0.01
-0.6
0.19
-0.1
-0.04
-0.1
0.02
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
254.57

>  <PUBCHEM_SHAPE_VOLUME>
82.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
