16666
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.6836    2.1769    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.2411    0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088    1.0400   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1250   -1.4846   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -0.1282   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4724    1.1149    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.4012    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.3437   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.0452    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.9069    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.5947    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.1999    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.0859   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.3926    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -1.6106   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -0.1695   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    2.0186   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.2428    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.2852   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.4284    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -0.4231   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993    0.8481   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -0.9186   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -0.0014    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.2081    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.7115   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    1.7396   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.6556    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -1.5958    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.5105   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    2.1895    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16666

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0000411A00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.4869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334853887917078186
10219947 1 18413110545913757287
11471102 20 18410288104071070917
12032990 46 18337679620005419535
12524768 44 18342181050684712358
14325111 11 18410575067699533069
14993402 34 18342176678397299703
15775835 57 18409453617167786607
16945 1 18338233881060295725
17844478 74 17894918421056604437
193761 8 17762619890333946487
20201158 50 18409728490843164178
207724 885 18407763633694619427
21501502 16 18121780796654102695
23235685 24 18412259549694069013
23402539 116 18200298936270179279
23402655 69 18195227946743249741
23463225 33 18337390435477867118
23552423 10 18118967133402919837
2748010 2 18338511915805255668
369184 2 18409727348323867167
5084963 1 18200870656562539146
528886 8 18411978100170722603
53812653 166 18270114746548047216
63268167 104 18410294726515073929
7364860 26 18342738507944563662

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.8
1.86
0.66
1.03
0.23
0.01
-0.56
-0.29
-0.63
-0.09
0.01
-0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.828

>  <PUBCHEM_SHAPE_VOLUME>
134

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
