6568
  -OEChem-04162408343D

 15 14  0     1  0  0  0  0  0999 V2000
   -0.5179    1.3557   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0201    0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7346   -0.6996   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.6826   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    0.0064    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.0673    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.7300    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.7459   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.6865   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7156    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.1552    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.0887    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    1.0124   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.5583   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.7962    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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>
6568

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000019A800000002

> <PUBCHEM_MMFF94_ENERGY>
1.0813

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151183042719405787
16714656 1 18343025527159635622
20096714 4 17904767682729954632
21015797 1 9799105449437109619
21040471 1 17905328420675108636
24536 1 17201918124711558378
29004967 10 18336553818840458043
5460574 1 8718836383259418410
5943 1 9145207407512653853

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.36
1.07
0.64
0.48
0.29
0.02
-0.39
0.04
-0.2
-0.08
0
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.269

> <PUBCHEM_SHAPE_VOLUME>
67

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$