42113
  -OEChem-04252402063D

 12 11  0     1  0  0  0  0  0999 V2000
    0.2057   -1.5419    0.6357 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.2532   -0.9049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.6712   -0.4199 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.6115    1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.8153    0.5104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.4953   -1.1019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.4462    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.4720   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5896    0.1852   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -0.1310    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.8158   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.9892    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42113

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 0.96
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.56
8 0.62
9 1.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000A48100000001

> <PUBCHEM_MMFF94_ENERGY>
5.7779

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16845293860325258413
12932764 1 17560807666386926079
14390081 3 18060414716472724505
21040471 1 18338237179732394106
23235685 24 18187370921426361825
23552423 10 18412545405321436271
24536 1 18263926703575318070
29004967 10 17531246123679531281
5084963 1 18411418410081596172

> <PUBCHEM_SHAPE_MULTIPOLES>
156.28
3.78
1.06
0.9
1.41
0.11
-0.01
-0.54
-0.18
-0.19
0.04
-0.07
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.056

> <PUBCHEM_SHAPE_VOLUME>
94.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$