31344
  -OEChem-05032418413D

 19 18  0     0  0  0  0  0  0999 V2000
    2.1311    0.8586   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.8788   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.3419    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.9160    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.2593    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.4478   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -1.6044    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    1.8222    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.0293    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.1502    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.1859    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.5843   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.3022   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.4531   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -2.4999    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -1.7597    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -1.5418    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.2165    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    0.8744    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31344

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
18 0.4
19 0.4
2 -0.68
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 3 6 7 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>
00007A7000000001

> <PUBCHEM_MMFF94_ENERGY>
16.1765

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16531387456576272586
20096714 4 18271805760776344689
21040471 1 18336828701058011640
29004967 10 17903625298591164555
5084963 1 18128543849616233681
5943 1 16023433906555917022

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.08
1.34
1.08
0.34
0.3
-0.49
-0.86
0.24
-0.34
0.25
0
0.22
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.94

> <PUBCHEM_SHAPE_VOLUME>
86.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$