18898
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.5838    1.4056    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.2098    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.8270    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2262    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.2298   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.1292   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -1.0813   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.7263   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    1.9878   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -1.6268   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.6800    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.8331    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -2.3035   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18898

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
11 0.15
15 0.45
2 -0.51
3 -0.57
4 0.05
5 0.06
6 0.59
7 -0.15
8 -0.01
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 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>
5

>  <PUBCHEM_CONFORMER_ID>
000049D200000002

>  <PUBCHEM_MMFF94_ENERGY>
11.8458

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856542781927105
16945 1 18266458904529093825
18185500 45 18120654900957922246
21040471 1 18410856568261483104
23552423 10 18261112997522304678
2748010 2 18410012126188333933
29004967 10 18189341336463041545
369184 2 18201433679451224665
5084963 1 18129938979532071785

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.07
1.7
0.58
0.8
0.41
0
-0.28
0
0.06
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.071

>  <PUBCHEM_SHAPE_VOLUME>
97

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
