14285
  -OEChem-10091907373D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.6386    0.0121   -0.8619 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.0206    1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.0050    0.0134 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.0055   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.2678    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.2660    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.2653   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -1.2649   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.0041    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.0124   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.3573    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    2.1593   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.1503   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -1.3694    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.1444    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    1.3453   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.3326   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -2.1511    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.0041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.0106    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
14285

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
4 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000037CD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8915

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749393667315786063
16945 1 18410859858506982308
18185500 45 18273491282131776254
21040471 1 18194682794379493124
23235685 24 18411133684300107956
23552423 10 18263932033740586790
29004967 10 18261397728084102376
5084963 1 18202558479888546522

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.36
1.37
0.83
1.01
0
-0.1
0
0.02
-0.73
0.05
0.37
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.052

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$