642534
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6790    1.9534   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.2501    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -0.7862   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    1.5822    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.2922   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.1735   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.9425   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -2.2210   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -0.6549    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -0.0624    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    0.1033    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.2080   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.2167   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.1098    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.6108   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -2.0296   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.8986   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -2.4961    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -2.3937   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -0.9696    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.1069    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    0.2630   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642534

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.3
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.28
4 0.06
5 -0.12
6 0.49
7 0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
0009CDE600000003

>  <PUBCHEM_MMFF94_ENERGY>
4.383

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337109084970597729
161256 15 18340492175133538526
16945 1 18411693301000101100
193761 8 18194681462913419964
20201158 50 18333729126361185211
20871998 184 17696178215286515022
20871998 22 18126572219294317542
21040471 1 17834957855668584044
23552423 10 18115877295476152630
2748010 2 18124022434738689582
29004967 10 18261394485209759571
5084963 1 17554056815242526771
528886 8 18267300009570643568
63268167 104 18341617035679375129

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.86
2.01
0.69
2.94
0.06
0
0.44
0.62
-1.06
-0.08
0.08
0.04
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.56

>  <PUBCHEM_SHAPE_VOLUME>
119.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
