643915
 OpenBabel05082101313D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.8913    0.5939   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.6751    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.7081    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.7358   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -1.9027    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    0.4316   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.6460    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.7083   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -2.0340   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.7871    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.8211    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.0823   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    1.1817   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.8885    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    1.4761   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643915

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.5
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.14
7 0.71
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D34B00000003

>  <PUBCHEM_MMFF94_ENERGY>
12.4832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411144644660937046
18185500 45 16970545513292692843
20096714 4 17907021681593178224
21040471 1 18337389344629754132
23552449 1 18339644563374589518
5943 1 12746199896320911494

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.24
1.74
0.65
0.95
0.1
0
0
0.29
-0.63
-0.18
-0.02
-0.03
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.826

>  <PUBCHEM_SHAPE_VOLUME>
82.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
