520888
  -OEChem-10271507523D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.6234   -1.4548    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.5559    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.9246    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -0.1237   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.0546   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -0.3538    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.4186   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -0.3517    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.8842    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -1.7856   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.5826    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5820   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    3.1749   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.0648    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.4949   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.4941    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -2.3150    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.7559   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -2.3132   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520888

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.06
2 -0.57
3 -0.57
4 -0.05
5 0.05
6 0.2
7 0.18
8 0.59
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 5 6 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>
2

> <PUBCHEM_CONFORMER_ID>
0007F2B800000001

> <PUBCHEM_MMFF94_ENERGY>
13.1964

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343024402062956695
10857977 72 18339912783776256912
12032990 46 18410581668927578155
12524768 44 18342741805888733342
12897270 3 18337954493648785038
14128692 85 18200031888251886119
14325111 11 18410855430137328195
16945 1 18338516472839234117
18185500 45 18410293644204472678
193761 8 17473825026773024167
20201158 50 18335700593422174611
20645477 70 18194113247821172143
20871998 184 18129374900081671950
21040471 1 17329709821432766660
23552423 10 18188495661892760934
241688 4 18338517413331622752
2748010 2 18339075986713317261
29004967 10 18409169938893991170
369184 2 18339640049063391538
5084963 1 18057318388507299778

> <PUBCHEM_SHAPE_MULTIPOLES>
198.79
3.95
2.11
0.61
0.83
0.83
0
-1.68
0
-0.55
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.118

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
