547064
  -OEChem-10191919063D

 16 16  0     0  0  0  0  0  0999 V2000
    1.5429   -0.2834   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.0373   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.6306    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.8243    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.3959    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.0440    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.0694   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    0.8857   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    1.2885    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.1434    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.5462   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.1472    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    1.4762    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.4943   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.2635    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    1.1175    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  2  7  1  0  0  0  0
  3  4  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547064

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.1
11 0.1
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.28
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000858F800000002

> <PUBCHEM_MMFF94_ENERGY>
13.9935

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17275098431737893520
16714656 1 17967814933644436821
29004967 10 18131356314613596042
5460574 1 8070029969176924564

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.75
0.83
0.69
2.05
0.04
0
0.06
-0.32
-0.35
-0.04
-0.01
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.423

> <PUBCHEM_SHAPE_VOLUME>
77.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$