14525
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.1724    2.0139   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.2141    0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4230   -1.2106    0.6306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2513    0.0104    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.5474    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.9128   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.9346   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.9155   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.1268    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.6620    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -0.3374   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.8920    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.2697    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.1036    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -0.5656   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.3682   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.8352   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -2.2545   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.9098    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.6243   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.5710    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    1.0009    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.0394    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.5453    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.4910   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.2208   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.5132   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  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
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14525

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000038BD00000002

>  <PUBCHEM_MMFF94_ENERGY>
41.207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17763727811523661843
13024252 1 16300600155227451864
137420 1 15243337549216446491
15557651 10 18197511627064768920
16945 1 17770760597037467426
20511035 2 17323216144224079213
21040471 1 18410293588253781819
241688 4 18411982455357250922
2748010 2 18411702067023181495
369184 2 18118378834863728082
5084963 1 18128000630906106971
528886 8 18263099750519392334

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.54
1.72
1.22
0.16
0.12
-0.14
-0.66
-0.04
-0.29
0.31
0.27
0.04
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.832

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
