441437
  -OEChem-04262406483D

 23 23  0     1  0  0  0  0  0999 V2000
    0.7899    2.4277   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    0.4295    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.5050   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.6389   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.0176    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.0731   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.1636    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9403    0.7525    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1907   -1.3157   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7309   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1920   -1.6483    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.9923   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.4047   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.0572    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.9461    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.9508   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.5831    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -2.6876    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    2.6012   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.1436    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    2.4445   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.1193   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -1.9564    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441437

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006BC5D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4477

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 11249777838419795426
12423570 1 13182203802269819666
137420 1 12238867969986499364
16945 1 18191012607095989882
20711978 78 17704079460298602839
21040471 1 17828480271744292797
21922407 69 14924242524579220475
241688 4 18194129520597051795
2748010 2 18338234851759925431
5084963 1 18199750404479720490

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.36
2.17
1.01
1
0.58
-0.02
-0.22
-0.22
-0.09
0.27
-0.4
-0.18
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.906

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$