62752
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.4511    1.8415   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    1.1139   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.5848    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.2157   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -0.7729    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.5823    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    0.2670    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.5525   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -2.4034   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -2.4035    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5112    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -1.5100   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -1.3501    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.3510   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.3511   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.1445    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.1436   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    2.4561   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62752

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
19 0.45
2 -0.57
3 0.14
4 -0.28
5 0.06
6 0.14
7 0.09
8 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 9 hydrophobe
5 3 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>
21

>  <PUBCHEM_CONFORMER_ID>
0000F52000000003

>  <PUBCHEM_MMFF94_ENERGY>
6.8592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339350989469764090
14325111 11 18410855434416393280
16714656 1 18410576154252444902
16945 1 18266460004035492326
18185500 45 18408321098911707946
21040471 1 18410856516721888546
23552423 10 17900821861909963476
241688 4 17762336220476129475
2748010 2 18411422786727435734
29004967 10 18410298042330150674
369184 2 16153702146081729282
5084963 1 18058451065703717451

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.22
1.72
0.6
1.24
0.02
0
0.42
0
-0.36
0
0.02
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.361

>  <PUBCHEM_SHAPE_VOLUME>
103.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
