65427
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.9734   -1.4921    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.0650   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.2771   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0350    1.4080   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.4854   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.7281   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.9354   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -0.5932    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.6542    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    1.5328    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.1467   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.9048   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    2.1871    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    1.3697   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.3732   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    1.5650    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -0.2001    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.7271    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    0.9349    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    2.0404   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    2.2946    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.0287    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  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 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65427

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
5
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.14
2 -0.57
22 0.45
3 0.06
4 0.14
6 -0.28
7 0.49
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 9 hydrophobe
5 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
25

>  <PUBCHEM_CONFORMER_ID>
0000FF9300000002

>  <PUBCHEM_MMFF94_ENERGY>
11.1199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267303316568867451
12423570 1 11057081493263554070
13024252 1 14203051875738157992
16945 1 18339081613241891711
18185500 45 17255404241422350750
20645464 45 17988350590069133672
21040471 1 18264499398815003837
21922407 69 16805320032855478120
23211744 41 17774720977896533060
23235685 24 18336266743136884980
23552423 10 18114194020504590022
2748010 2 18264500490000408671
369184 2 17631440319209514648
5084963 1 18058749024833254462
54338 74 17906423860768658196

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.04
1.8
0.96
0.08
0.61
0.17
-0.93
0.79
0.53
0
-0.43
-0.17
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.608

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
