34590
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.5303    1.2915    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.2949   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.3912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.1873    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.1889    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -0.1880   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.0793   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.0757    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -0.1946   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.4725    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -1.2792    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.0523    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.2264    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    0.2281   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    0.0531   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -1.2782   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.9720   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.9594    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.3669   -0.0001 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  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
34590

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.14
4 0.17
7 0.16
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 1 2 4 7 8 9 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>
0000871E00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.4857

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17458634470381287185
12716758 59 16298659482707564593
12932741 1 17676204671581128463
12932764 1 17846782901087649481
16945 1 18410573998305384868
18185500 45 18202557363207631623
21040471 1 18266740366926753760
29004967 10 18334019367181361848
5084963 1 18130496513558113005

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.62
1.2
0.97
0.49
0.03
0
0.05
0
-0.59
0
0.88
0.06
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.732

>  <PUBCHEM_SHAPE_VOLUME>
102.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
