29
  -OEChem-05231312013D

 12 11  0     1  0  0  0  0  0999 V2000
    0.9404   -1.5046   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    0.2162    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -0.9843    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.9183   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.5635   -0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9301   -0.2303   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.0212   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.5897   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.3387   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.8997    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.5700   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -2.0057   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
7
3
9
10
1
8
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.36
11 0.06
12 0.5
2 -0.57
3 -0.57
4 -0.99
5 0.39
6 0.66
7 0.45
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 anion
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000001D00000006

> <PUBCHEM_MMFF94_ENERGY>
7.4995

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.838

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10663821866722902757
16714656 1 18340208608687167732
21040471 1 17470729905556246812
24536 1 18191017907143610028
29004967 10 18410858780269809019
5943 1 11119076000507447925

> <PUBCHEM_SHAPE_MULTIPOLES>
121.47
2
1.49
0.74
0.11
0.36
0.01
-0.48
-0.37
0.04
0.06
-0.04
-0.05
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.787

> <PUBCHEM_SHAPE_VOLUME>
74.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$