102993
  -OEChem-10271505473D

 17 17  0     1  0  0  0  0  0999 V2000
   -0.0664    0.9542    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.2053    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.1520   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6249   -1.2554    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    0.1294    0.4481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4245    0.5305   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.6947   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.3192   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -1.5179    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -2.0110   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.1020    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    0.4402    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.5769   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -0.1001   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.7198   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.0751   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.7212   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  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
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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>
102993

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
4 0.28
5 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001925100000001

> <PUBCHEM_MMFF94_ENERGY>
12.0538

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.263

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18337113465868966148
20096714 4 18410007745258381828
21040471 1 18411693300899815819
23552423 10 18261392286629888374
29004967 10 17967821504949817449

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.75
1.22
0.68
0.19
0.34
-0.01
-0.9
-0.25
0.02
0.01
-0.06
-0.04
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.909

> <PUBCHEM_SHAPE_VOLUME>
82.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
