439554
  -OEChem-04262415013D

 23 23  0     1  0  0  0  0  0999 V2000
    0.8866   -1.2096   -0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    2.1747    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    1.6951   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.2756   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -2.1003    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.8959    0.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8182    1.0116    0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2651   -0.0740   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4646   -0.3805    0.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5207   -1.4120   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9664   -0.3255    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.5681    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.6204    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.3650   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.8582    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.0554   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -1.3316    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.0455   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.3112    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    2.7715    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.5556   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.5973   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.4616    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  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 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439554

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
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>
10
1 1 acceptor
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 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B50200000001

> <PUBCHEM_MMFF94_ENERGY>
25.7082

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11018259515856075882
13024252 1 14273738413141132426
137420 1 15945960113934034809
16945 1 18129925815510134934
18185500 45 18052531359587402388
207724 885 18187362112807205322
21040471 1 18126286333354019120
23235685 24 18412256225072890284
23552423 10 18044651151335341966
241688 4 17980204080194791834
2748010 2 18053376892603285502
5084963 1 18272367542540723073
54338 74 18261380123065923040

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.89
2.01
0.82
0.93
0.2
-0.01
-0.16
-0.03
-0.54
0.12
0.02
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.199

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$