9025
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0335   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.0399    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    1.5776   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    1.9887    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.5882    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.4283    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    2.3215   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    3.0479    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.1869    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.1868   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -1.6275   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -2.0640   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -2.0639    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.7255    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9025

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000234100000002

>  <PUBCHEM_MMFF94_ENERGY>
42.038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18409174311381779476
161256 15 18338512044691392468
16945 1 18194683897890870917
20645477 70 18193550289151215663
20871998 184 18129657478991448318
20871998 22 18342465815564271110
21040471 1 17834113039833319460
23552423 10 18187933837394630150
241688 4 18408885100989854744
2748010 2 18410847755041547268
29004967 10 18264770041826067753

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.13
1.91
0.6
0.49
0.6
0
-2.56
0
-0.18
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.04

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
