316289
  -OEChem-04192416543D

 10 10  0     0  0  0  0  0  0999 V2000
    2.0481   -0.0709   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -1.0654    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.6758   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -0.0195    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    0.6159    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.8077   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.8080    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.2456   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -2.0548   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
316289

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.37
2 -0.37
3 -0.51
4 0.12
5 0.57
6 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004D38100000001

> <PUBCHEM_MMFF94_ENERGY>
9.6999

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223242844243832352
16714656 1 18410582764270384588
20096714 4 18338237055057029664
21015797 1 9221783796740622697
21040471 1 18194402178079905889
29004967 10 17967543379884034993
5943 1 17765197042447006481

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
1.92
1.15
0.57
0.53
0.09
0
-0.05
0
-0.2
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
216.996

> <PUBCHEM_SHAPE_VOLUME>
64.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$