7291
  -OEChem-05142401433D

 14 13  0     1  0  0  0  0  0999 V2000
    2.2571    0.6256   -0.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.4188   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.3874   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.3683    0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3410   -0.0458    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.8199    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.7734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -0.9574    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.6784    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.6266    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.2035   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -1.0944   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.7576   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.1623   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7291

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
15
3
17
13
11
2
8
10
12
6
4
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.41
12 0.4
13 0.18
14 0.4
2 -0.68
3 -0.68
4 0.28
5 0.23
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001C7B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1508

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340492256463668885
20096714 4 18040156227536712576
21040471 1 18341885286188037186
29004967 10 14261343678500851658
5460574 1 11671781567737661584
5943 1 16190893947119379410

> <PUBCHEM_SHAPE_MULTIPOLES>
115.59
2.81
1.1
0.86
0.19
0.14
-0.04
-0.98
0.42
-0.07
0.17
0.24
0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.688

> <PUBCHEM_SHAPE_VOLUME>
80.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$