10345
  -OEChem-04252411253D

 18 19  0     1  0  0  0  0  0999 V2000
    2.3016   -0.2859    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.0108   -0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1145   -0.8700   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7218    0.2082   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -0.0628    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.3503    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.3307    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    0.0193    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    1.8994   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.6344   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.7719   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.1816   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.1792    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.1751    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -1.7711    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -2.1023    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    1.5203    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.1414   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10345

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000286900000002

> <PUBCHEM_MMFF94_ENERGY>
20.4746

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7836241902763734789
13024252 1 15936405611544724922
137420 1 10761314162624907701
16945 1 18335713740374797595
21040471 1 18122075212256649221
29004967 10 18342746199518756506
369184 2 18340469102701125762

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
1.88
1.31
1.04
0.81
0.05
-0.25
-0.16
0.42
-0.14
0.12
-0.28
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.493

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$