439352
  -OEChem-04242421543D

 18 17  0     1  0  0  0  0  0999 V2000
   -2.5467   -0.8322   -1.1047 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.2242   -0.6293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    1.7559   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.4037    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5281    0.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5108   -0.2041   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0245   -0.2742    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.6543    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7823    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.4690   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    0.3393    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.1592    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.8896    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.5925   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    2.2181    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.8523    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.3876   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.3389   -1.8800 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>
439352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
17
14
16
19
18
10
9
8
7
15
2
6
12
13
4
11
3

> <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>
0006B43800000001

> <PUBCHEM_MMFF94_ENERGY>
13.1805

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335697256237594055
12932764 1 18201726115611671146
14128692 85 17916018156430580383
16714656 1 18273501182031445519
20653085 51 14996554041373328791
21293036 1 18114182002996022814
23235687 12 17560814233434249780
23552423 10 18044093449658169082
24536 1 17386013810272872561
29004967 10 18260831544204917145
5084963 1 18343025497258401344

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
4.34
1.31
0.97
1.81
0.25
-0.04
-1.23
-1.3
-0.34
-0.1
-0.26
-0.21
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.163

> <PUBCHEM_SHAPE_VOLUME>
111.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$