11173
  -OEChem-10271508533D

 16 15  0     0  0  0  0  0  0999 V2000
   -2.5176   -0.1830    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.0255   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -0.5097   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.9628    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    1.4272    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    0.2538   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.5893   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.7415   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -0.8517    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -2.0129    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.7150   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    2.1013    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    1.6055    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.0520   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.3333   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.3046    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11173

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.4
2 -0.28
3 -0.29
4 0.14
5 0.14
6 0.42
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002BA500000001

> <PUBCHEM_MMFF94_ENERGY>
3.2405

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17822001021662938663
139733 1 9294989298261374310
20096714 4 18199465635273610692
21040471 1 18124310764430560852
24536 1 18270101530738296991
29004967 10 18337388245229091162
5460574 1 10087636005090168294

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.05
1.18
0.69
1.23
0.35
0.01
-0.42
-0.4
-0.72
-0.04
0.12
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.904

> <PUBCHEM_SHAPE_VOLUME>
78.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
