10962
  -OEChem-05062413313D

 14 13  0     0  0  0  0  0  0999 V2000
    2.9536    0.4249    0.0076 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    0.2826   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -0.4891   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.6693    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.4509    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    0.9121   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    0.9573    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.1416   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -1.1327    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.3317   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.3034    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.0897   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.1219    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.0940    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10962

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.19
4 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002AD200000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8157

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343862225390926000
16714656 1 18060420230957349420
29004967 10 13117996691226338292
5460574 1 9295289443176006054

> <PUBCHEM_SHAPE_MULTIPOLES>
114.83
4.84
0.9
0.68
0.66
0
0
-1.03
-0.03
0.11
0
0.17
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
173.68

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$