18522
 OpenBabel05082101303D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.5675   -1.3318    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    1.7757   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -0.5960   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2482    0.8863    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.4777   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    0.8136   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.0701    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -0.7029   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.6987   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.9762    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.4710   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.8623    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.9506    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -0.5090    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.1351    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18522

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.57
3 0.34
4 0.06
5 0.28
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000485A00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18195252349955750948
20096714 4 17835798599653461828
21040471 1 17906169551454917420
23552423 10 18188781530958781550
29004967 10 18118404179170485475
5943 1 13423942832316033623

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.02
1.6
0.65
0.4
0.51
0
-0.48
-0.24
0
0.04
0.02
-0.02
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
261.49

>  <PUBCHEM_SHAPE_VOLUME>
81.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
