10971
  -OEChem-05072413143D

 12 11  0     0  0  0  0  0  0999 V2000
    2.6462   -1.1100    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -1.1098   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    1.1975   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1974    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.0438    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.0438   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.0438    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.0438    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.0560   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.2971   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.2969    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    2.0560    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10971

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.37
12 0.37
2 -0.57
3 -0.8
4 -0.8
5 0.74
6 0.74
7 -0.1
8 -0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002ADB00000001

> <PUBCHEM_MMFF94_ENERGY>
2.6317

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18410864260516170790
14325111 11 18410575088963372930
14390081 3 18411980286298760552
15310529 11 18271805760881716247
19973954 147 18410857659151878560
23552423 10 18334014973377245722
29004967 10 18413390947032482594
3248919 1 18410845564523557283
5460574 1 9223238446197314758

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
4.83
1.14
0.57
0
0.08
0
0.12
0
0
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.002

> <PUBCHEM_SHAPE_VOLUME>
85.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$