1678
  -OEChem-04192410183D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.7665   -0.9903    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    1.1334   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.2636    1.0740 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.6078   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.0501   -0.0226 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4559   -0.4582    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.5993   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    0.0099    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.7589    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.3461   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    1.5039    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    0.8845   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.6964    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
1678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
5
3
2
8
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
13 0.5
2 -0.57
3 -0.52
4 -0.52
5 0.8
6 0.06
7 0.24
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000068E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.9689

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339354266429584033
12932741 1 18202563960208891500
12932764 1 17203610393181121708
14390081 3 18271518715469767617
23552423 10 17459187387069857858
29004967 10 17846499244351721088
5460574 1 9367351430960183553

> <PUBCHEM_SHAPE_MULTIPOLES>
136.18
4.24
0.93
0.8
0.05
0.07
0.04
-0.41
0.14
-0.52
-0.05
0.54
-0.03
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.995

> <PUBCHEM_SHAPE_VOLUME>
85.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$