6917
  -OEChem-04272401013D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.8853   -2.0001    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -0.0162   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    1.5123    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.3931   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.1734   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.7846   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -0.5230    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    0.2451    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.3648   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    1.6283    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.6773   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.0116    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.1780   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.1128    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.6015    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.2226    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.3252   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6917

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.15
16 0.15
17 0.15
2 -0.47
4 0.3
5 0.06
6 0.57
7 -0.04
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001B0500000001

> <PUBCHEM_MMFF94_ENERGY>
14.2342

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410294687765448548
18185500 45 18261673774216888990
21040471 1 18338799987957136852
23552423 10 18043813306305689548
23552449 1 18340484581589180520
29004967 10 15285364985550484212
369184 2 16225764116702030752
5084963 1 17985258582466086896

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.89
1.66
0.61
1.82
0.31
0
-0.33
-0.02
-0.67
-0.05
-0.01
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.493

> <PUBCHEM_SHAPE_VOLUME>
93.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$