5851
  -OEChem-05062422203D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.2804    1.0564    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.7896   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -1.3369   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.2140    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.7507    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.7024   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.1336    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115   -0.2652   -0.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.1713    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -0.1781   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9574    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -1.2077   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.7993    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.6223   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -1.3400   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.1587    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5851

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
13 0.4
14 0.4
15 0.5
16 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000016DB00000001

> <PUBCHEM_MMFF94_ENERGY>
4.7983

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17060331959223904507
12897270 3 17346889939645755060
12932764 1 18409172112126369729
15310529 11 18261115188076873515
20645464 45 15213306373547284948
29004967 10 17240489112809591224
369184 2 18408605846595255123

> <PUBCHEM_SHAPE_MULTIPOLES>
170.58
3.74
1.09
1.05
0.01
0.13
-0.07
0.27
0.01
0.13
0.08
-0.14
-0.18
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.979

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$