65154
  -OEChem-05132400343D

 17 18  0     0  0  0  0  0  0999 V2000
    3.6916    0.3365    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -2.5960    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.3370   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.9094   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.4103    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.7027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.3230    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.8168   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.5182   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.2641   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.3742   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    0.6127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    2.3264    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.8684   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.4222    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.8527    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    2.3371    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65154

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.69
11 0.77
12 0.55
13 0.37
14 0.37
15 0.4
16 0.4
17 0.4
2 -0.57
3 -0.54
4 -0.54
5 -0.55
6 -0.66
7 -0.85
8 0.21
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 3 4 8 9 10 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0000FE8200000001

> <PUBCHEM_MMFF94_ENERGY>
46.9104

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.977

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18413105043839254558
14325111 11 18410856533901842177
15775835 57 18333733485478651481
16945 1 18338517555134088934
193761 8 17906172107029173189
20645476 183 17895778251908190694
20871998 184 18128542750110199071
21040471 1 18410856572551097697
23235685 24 18412257303162669453
23402539 116 18270951453559066031
23402655 69 18196918999737159037
23552423 10 17972033905905165388
23559900 14 18343587348549546948
241688 4 16393523962946436443
2748010 2 18338241440276654807
528886 8 18410849932668925233
53812653 166 18342172254480894456
6333449 129 18412542145356596036

> <PUBCHEM_SHAPE_MULTIPOLES>
210.31
4.23
1.87
0.56
1.4
0.95
0
-1.5
0
-0.83
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.151

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$