14931226
 OpenBabel05082101323D

 34 36  0  0  1  0  0  0  0  0999 V2000
    2.8675   -1.2892    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.4864    0.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4645   -0.8944    0.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7022    0.4366    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    1.4210    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.9982    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3474    0.9478   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    1.2881   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.5132    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -2.0162   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.7416   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -2.0917   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.7395   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.2287    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -1.1465    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.1837    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    2.4831    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    1.4127    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8562   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.1922   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.6798   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    2.3447   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -2.9696   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.8840   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -0.4916   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.8667   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -2.8191   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -2.4805    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.8941   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    1.7170   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    2.6137    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    0.1842    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.6990    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.0565    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14931226

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
6 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
6 2 3 4 10 11 12 rings
7 2 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00E3D51A00000001

>  <PUBCHEM_MMFF94_ENERGY>
54.3849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11243341460243105632
12524768 44 17617096906520463891
13024252 1 15142665861208870898
13172582 1 18338798892730082954
14128692 85 18409728469695355878
144361 1 18115569517982363287
14817 1 16300358142341743693
15001771 113 18193550292770540295
15219459 52 18334292080488293582
15557651 10 17979111414787324081
15775835 57 18340777030207488457
16945 1 18123459737898181648
20511035 2 18188214208301144537
22344851 262 18193828259075279957
23419403 2 15603646930171186227
23552423 10 18189046654609789894
23559900 14 18059862728072200318
241688 4 18262222408864990770
2748010 2 18411412908244327268
276578 36 17628953103891001171
369184 2 18201995560073885873
430814 3 17909030669799883945
5084963 1 18334006233197809227
528886 8 18195231231311295761
63268167 104 18335131042146015930

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.41
2.09
1.23
0.17
0.62
-0.05
-0.14
-0.26
-0.34
0.28
-0.14
-0.29
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
610.214

>  <PUBCHEM_SHAPE_VOLUME>
159.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
