237332
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0252    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.1308    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    0.0099   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.1320   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -1.2013   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.8435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    0.0598    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.2481    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.6276    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.0411   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    1.4555   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.4832    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.1288    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    1.7312    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.5529    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
237332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
13 0.15
14 0.06
15 0.4
2 -0.68
3 -0.57
4 -0.04
5 -0.15
6 0.46
7 0.05
8 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 7 8 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>
00039F1400000005

>  <PUBCHEM_MMFF94_ENERGY>
4.3493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113339708338066549
11062470 55 12103845657051640112
14325111 11 18410856572530011681
14390081 3 18343862221043211185
21040471 1 18410574010931888870
23235685 24 18410569591399972289
23402655 69 18195790896580652437
23552423 10 18116150150732997062
29004967 10 17967540042879036193

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.48
1.16
0.58
0.2
0.26
0
-0.88
0
-0.09
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.236

>  <PUBCHEM_SHAPE_VOLUME>
97

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
