82674
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9111    0.9729   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.7755    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.8905   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.5793    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.8144    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.3466    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.5816    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.4076    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -1.4058   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.8179   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.8169    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.1657   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
12 0.15
13 0.45
2 -0.57
3 0.06
4 0.14
5 0.49
6 -0.29
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
000142F200000001

>  <PUBCHEM_MMFF94_ENERGY>
3.9128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18265624173635424766
20096714 4 18410575050424802768
21040471 1 18410575063304520832
23552423 10 18188212112868657662
29004967 10 17831309306567526697

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
1.93
1.66
0.59
0.01
0.33
0
-0.29
0
0.29
0
-0.04
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.038

>  <PUBCHEM_SHAPE_VOLUME>
76.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
