168934
  -OEChem-04262406023D

 10  9  0     0  0  0  0  0  0999 V2000
    0.9309    0.0921    0.0196 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.3165    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.4806   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.9206    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.5465    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.1121    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.1913   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.2887   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.8122    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.9206   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168934

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.51
10 0.06
2 -0.42
3 -0.77
4 -0.77
5 -0.7
6 -0.57
7 0.66
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000293E600000001

> <PUBCHEM_MMFF94_ENERGY>
-26.4906

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18268710682809965889
21040471 1 17531253919050506827
23552449 11 18411694383268491201
24536 1 17846506932459212443
29004967 10 17274823540967081427
5460574 1 12103845665836760115

> <PUBCHEM_SHAPE_MULTIPOLES>
118.56
3.03
1.01
0.96
2.3
0.34
0.33
-0.22
-0.28
-0.58
-0.13
-0.47
-0.21
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.83

> <PUBCHEM_SHAPE_VOLUME>
78.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$