33135
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3565    1.4588   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.9683    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.8543    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.4449   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    0.2032    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.2592    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.1491   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -2.0818   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -2.0257   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.4150   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.0418   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.0435    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.5847    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    2.0887   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.5831   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -3.0234   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.9208   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.9213   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    2.4453   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    0.9216    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  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
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33135

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
10
9
8
7
5
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.28
16 0.15
17 0.15
2 -0.62
3 -0.62
4 0.14
5 0.17
6 0.39
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 2 3 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000816F00000003

>  <PUBCHEM_MMFF94_ENERGY>
27.4744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341617083108819856
13380535 76 18410568483314260175
16945 1 18122343738080996774
18185500 45 17403456273883976367
193761 8 18410855451554603623
20871998 184 17839470221318957174
21040471 1 18410855477450611680
23552423 10 18195521489875934853
241688 4 16754659686465317970
2748010 2 18410300193876572903
29004967 10 17616537250849150251
5084963 1 17986399008105363920
528862 383 18190456065122978497

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.32
2.4
0.59
0.82
0.89
0
-2.28
0
-0.57
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.53

>  <PUBCHEM_SHAPE_VOLUME>
111.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
