61247
  -OEChem-04242411143D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.6989    0.5834    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.4533   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.0739   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.6404    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8549   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.5606    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.7308    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.7398   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.8674   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -2.4539    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3449    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.0325    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -1.8176   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.9505   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -0.1428   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.9606   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.2544    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    1.3550    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.5493   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    2.2632   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    2.4296    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61247

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
3 2 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000EF3F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3787

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13793225035433527991
20096714 4 18124326999243474340
21040471 1 18193012438405884124
24536 1 18190760806375258172
29004967 10 17628079210715828582
5084963 1 17977983148279466284
5943 1 15654428351119825143

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
1.95
1.67
1.03
1.04
0.17
-0.06
0.38
-0.32
-0.53
0.41
-0.14
-0.2
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.332

> <PUBCHEM_SHAPE_VOLUME>
91.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$