30914
  -OEChem-09042104073D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.2928    1.2183    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.1883    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.0465   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.1218   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.1832   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -1.1533   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -1.2455    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.1088    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    2.1833   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.7351    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.7392   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.8905   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -2.2373    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.1556    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30914

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
14 0.15
15 0.15
2 -0.62
3 -0.62
4 0.4
5 0.42
6 0.16
7 0.06
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 4 6 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>
000078C200000001

> <PUBCHEM_MMFF94_ENERGY>
22.508

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339631321705625130
12897270 3 18337951293956119839
14325111 11 18410856589794413312
16945 1 18266459986839662470
18185500 45 18339923701593757050
19973954 147 18410014333907207333
21040471 1 18338797935157909188
23402655 69 18268695135798780533
23552423 10 18333454231026387142
2748010 2 18411136926541318302
29004967 10 18410013212910005370
5084963 1 18271811271224510785

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.59
1.48
0.59
0.87
0.01
0
0.27
0
0.04
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.902

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$