33931
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.1147    1.2842    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -1.3747   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -2.1480    0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    0.1711    0.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2993    0.4095    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.9994    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.7530    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.5577   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.7255   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.7365   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.0421    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.4643    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    1.2617    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.0975   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.6350   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    0.8918   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.2275    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    1.2579   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.5036   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -2.2746   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33931

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
10 0.14
2 -0.53
20 0.45
3 -0.57
4 0.34
6 0.49
7 -0.06
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 9 hydrophobe
5 1 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>
17

>  <PUBCHEM_CONFORMER_ID>
0000848B00000005

>  <PUBCHEM_MMFF94_ENERGY>
10.1312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10929753717603679802
12716758 59 18343309158394460636
137420 1 10300978837568632032
16945 1 18265334082585105122
18185500 45 18267295435298669450
19837323 101 18117586073958315732
20653085 51 17896628187455326340
21040471 1 18269263565513019809
23552423 10 18335137536126316802
241688 4 15891661741724582827
29004967 10 15913055356172824584
5084963 1 18201442535763407872

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.86
1.83
0.95
0.05
0.55
0.17
-0.95
0.66
-0.56
0.08
0.38
-0.16
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.72

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
