7933
  -OEChem-04242420263D

 13 13  0     0  0  0  0  0  0999 V2000
    2.7478   -0.9696    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.2050    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.4309   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.0278   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2344   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7526    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.1558    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.1119   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4301    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    2.8351    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.7867    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.1413    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7933

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.53
3 0.08
4 -0.15
5 -0.15
6 0.18
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 3 4 5 6 7 8 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>
3

> <PUBCHEM_CONFORMER_ID>
00001EFD00000001

> <PUBCHEM_MMFF94_ENERGY>
16.05

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753889102941962
14128692 85 18410019853077118574
16714656 1 18194405485373327524
18185500 45 18335420119220076290
21040471 1 17762055445705590820
23552423 10 18260271828393628422
241688 4 18409166597399086920
2748010 2 18410568509094775988
29004967 10 18191587664593769777

> <PUBCHEM_SHAPE_MULTIPOLES>
160.64
2.92
1.71
0.61
1.34
0.39
0
-1.2
0
-0.44
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.494

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$