6999784
  -OEChem-04262400323D

 18 17  0     1  0  0  0  0  0999 V2000
    1.6561    0.7631   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.2855   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.3081   -0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9555    1.1913    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.8284   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.1034    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.8995   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.9497   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.6339    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.9815    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.6794    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -1.5130   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.4001   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -1.4107    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.9487    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -1.5013    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.4741    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.2405   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6999784

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
3 0.28

> <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>
1

> <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>
006ACEE800000001

> <PUBCHEM_MMFF94_ENERGY>
7.0874

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14065999254537516373
139733 1 10953725686829703567
16714656 1 17632026354406371925
20096714 4 18196671608739622500
21040471 1 17556866819171063041
23552333 60 18333443244763788203
24536 1 18059006160103698271
29004967 10 17385446552709807353
5943 1 12336275530283412259

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.02
1.28
0.96
0.03
0.08
-0.15
-0.22
0.07
0.18
-0.2
-0.12
0.02
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.75

> <PUBCHEM_SHAPE_VOLUME>
79.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$