21059
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.8685   -1.2100   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    2.2147   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.5952    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.8455    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    0.8410   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -0.1655    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.0532    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -1.4166    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.9366   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    1.4820   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.4828    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    0.3583    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.8032   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.8029    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -2.0285    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.9978   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.5922   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21059

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.15
10 -0.07
16 0.15
17 0.15
18 0.45
2 -0.53
3 -0.57
4 0.14
5 -0.06
6 0.09
8 0.54
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 1 5 6 8 9 10 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>
9

>  <PUBCHEM_CONFORMER_ID>
0000524300000003

>  <PUBCHEM_MMFF94_ENERGY>
17.1373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856585705076896
16945 1 18410575050461641574
18185500 45 18264767829833501106
193761 8 17689997834424360261
20871998 184 18128823121380489462
21040471 1 18410856572572216195
23235685 24 18410006615734840957
23402655 69 18195508317834276509
23552423 10 18116151263050308014
241688 4 15241444611121037625
2748010 2 18267302225689391684
369184 2 18271242828271700874
5084963 1 17986396817477007059
528886 8 18411132528573973915

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.56
1.89
0.59
1.93
0.02
0
0.11
0
-0.55
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.978

>  <PUBCHEM_SHAPE_VOLUME>
108.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
