89539
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.4439   -1.8109    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.9590    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.7152   -0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0509    1.6123   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.6808   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.6516   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -0.7256    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.1368    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.8577   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.7808   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.0555   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    2.3956    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    1.0521    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.5157    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.1769    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -2.8158   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.8388    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -1.8357   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.6054    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
89539

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
19 0.45
2 -0.57
3 0.14
4 0.06
5 -0.28
6 0.49
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
00015DC300000002

>  <PUBCHEM_MMFF94_ENERGY>
8.4159

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8567030184625412292
137420 1 9054892732085853152
16945 1 18410293609744669916
18185500 45 16608006366228352932
21040471 1 18409173194526895085
23552423 10 18260274078898501870
2748010 2 18410016541388587351
5084963 1 17912917297243068313

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.52
2.05
0.7
0.2
0.59
0.01
-0.32
0.37
-0.3
0.01
-0.15
-0.08
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.98

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
