121694
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.0950   -1.0383   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.1946    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.5307    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    1.2665    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8253    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    0.2190    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.3546   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -2.0107    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.3090   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    1.9187   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    1.9161    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -0.2671    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.9792   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -0.2653   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9252    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -2.0530   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.0516    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -0.1803    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    1.3537   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.1738   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121694

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 0.05
4 0.18
5 -0.04
6 0.3
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 3 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001DB5E00000004

>  <PUBCHEM_MMFF94_ENERGY>
4.8669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18338799021499986852
16945 1 18410856551055181696
193761 8 17834395622800790212
21040471 1 18266459999840608896
23235685 24 18408880758841046260
23402655 69 18268412552968544325
23552423 10 18263366875905060302
2748010 2 18122063371031781748
29004967 10 18187654587084410913
5084963 1 18201724006476968656
528862 383 18261947453844074194

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.75
1.63
0.6
0.73
0.69
0
-0.88
-0.01
-0.68
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.491

>  <PUBCHEM_SHAPE_VOLUME>
105.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
