115289
  -OEChem-05241311203D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.1656   -1.4614    0.2002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.4380    0.4760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.1626    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.1739   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.0271   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    0.6596    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -0.7742    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.0478    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.1699   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.2397    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.7367   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.4144    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -0.8605    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.1499    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.0947   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    0.2153   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -0.6843   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115289

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.56
4 -0.56
5 0.56
6 0.28
7 0.28
8 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001C25900000001

> <PUBCHEM_MMFF94_ENERGY>
19.7638

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.263

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9378423517431284068
137420 1 11013225887199445695
16945 1 18265618877650734882
20653091 64 16227482739201731177
21040471 1 18268441126509855001
24536 1 18339905061541135570
29004967 10 15719404918486661912
5084963 1 17560251326256337098

> <PUBCHEM_SHAPE_MULTIPOLES>
177.22
3.06
1.49
1.1
0.06
0.05
0.56
0.04
-0.82
-0.66
-0.21
-0.14
-0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.737

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$