85730
 OpenBabel05082101303D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.5723    1.0963    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.4400    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    0.7313    0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8152   -0.7249    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -0.0759   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.5620   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.1910   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.0422   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.8598    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.2906   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    1.4242   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    2.6277   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.1870   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.7564   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.3941    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -0.9179   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85730

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.36
13 0.15
2 -0.57
3 0.34
4 0.49
5 -0.06
7 -0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00014EE200000002

>  <PUBCHEM_MMFF94_ENERGY>
6.8548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18122345670600106138
20096714 4 18338796839651124361
21040471 1 18196084662772068601
23552423 10 18408601474303028799
29004967 10 18335984164400850715
5084963 1 18342451504891145603

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.75
1.56
0.67
1.36
0.16
-0.01
-0.46
-0.3
-0.81
-0.08
-0.05
-0.07
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
310.295

>  <PUBCHEM_SHAPE_VOLUME>
91.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
