25915
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.5196   -0.9714   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.1442    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.5896    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.3176   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.6919    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.3567   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.1446   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -1.1838   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.4165    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.1809    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.1807   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.3012   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.4416    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.3008    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.3955    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -2.2225   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    0.5164    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -0.9847    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.9871   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25915

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.17
6 0.16
7 0.17
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
6 1 2 4 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000653B00000003

>  <PUBCHEM_MMFF94_ENERGY>
18.5819

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408505945040593
11062470 55 12829207775973620439
12032990 46 18411707564655335678
12897270 3 18408600340610724989
14128692 85 18342738554666828167
14325111 11 18410855464428546752
16945 1 18410575071799276036
193761 8 17690280834214616322
20201158 50 18335420153854381147
21040471 1 18266459995440192036
21293036 1 18335991929981095388
23235685 24 18411696578118118144
23402655 69 18123169240103161253
23552423 10 17972606489375604350
2748010 2 18121782986976660326
29004967 10 18409732833091932913
5084963 1 18411981373020276121

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.36
1.31
0.6
0.64
0.14
0
-0.89
0
0.01
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.673

>  <PUBCHEM_SHAPE_VOLUME>
102.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
