123227
  -OEChem-08252305143D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.5740   -1.3685    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -1.3694    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    1.8962   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.8957   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -0.4614    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -0.4614    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    0.9927    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    0.9927    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.0582   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.0584   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.2509    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.9562   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7948   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.2522    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.7931   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.9567   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123227

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
8
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.28
2 -0.36
3 -0.57
4 -0.57
5 0.01
6 0.01
7 0.64
8 0.64
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001E15B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1594

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335703806047000479
14128692 85 18342462547115036950
161256 15 18339644541599157172
16945 1 18408603664609638819
193761 8 18410573985151938384
21040471 1 17834108645907390656
23552423 10 18333734645135489766
2748010 2 18410005559252085437
29004967 10 18047473606252639787

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.37
1.98
0.64
0
0.72
0.02
-1.58
0.6
0
0.04
0
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.749

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
