439196
  -OEChem-04252420553D

 18 17  0     1  0  0  0  0  0999 V2000
    2.0989    1.6002   -0.8168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.9305   -0.2524 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.4997   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.5582   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.5387    0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5328   -0.2988   -0.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6777    0.7154    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.6491    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.9905    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.0760   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    0.4318    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.4192    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    1.6260    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.2261    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.6747    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9131    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    0.5771   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.3486   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439196

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.41
15 0.4
16 0.4
17 0.18
18 0.18
2 -0.41
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006B39C00000001

> <PUBCHEM_MMFF94_ENERGY>
13.8332

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17677065550741994169
14390081 3 18342172306157820777
20096714 4 18411418401533885688
20653085 51 18044676414512721548
21040471 1 18342733031164864217
23552423 10 18410288112255271719
24536 1 18336814381558009858
5084963 1 18129094516221618737

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
3.78
1.71
0.89
1.89
0.17
0.04
-1.81
-0.42
-0.53
-0.38
-0.19
-0.15
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.201

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$