936
  -OEChem-06042102293D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.3940    1.1116   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -1.2284   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -1.1814    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.0397    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.2273    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.1510   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.1886    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.0472    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.0535   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.1930    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -2.1309   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    2.1016    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.1381   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.0884    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.2053   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.37
15 0.37
2 -0.62
3 -0.8
4 0.09
5 -0.15
6 0.16
7 -0.15
8 0.54
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 7 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>
000003A800000001

> <PUBCHEM_MMFF94_ENERGY>
25.5858

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339068380415939466
12897270 3 18337950207302948751
14325111 11 18410574024022655488
16945 1 18266740186269114976
18185500 45 18340205185202580826
19973954 147 18410014346786892941
21040471 1 18266459982840094272
23402655 69 18268696243895068149
23552423 10 18333453135857147454
2748010 2 18411136943737018228
29004967 10 18409169896102515288
5084963 1 18271529809138022232

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.44
1.47
0.59
0.91
0.02
0
0.03
0
-0.08
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.863

> <PUBCHEM_SHAPE_VOLUME>
95.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
