8369
  -OEChem-05072417093D

 15 15  0     0  0  0  0  0  0999 V2000
    1.0308   -1.4007   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    2.1867   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.9312    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.0160    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.8163   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.4396    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.2288    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -1.2430    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.9429   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.6020    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.3555   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.3216   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.7127    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -3.0225   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    2.4312    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8369

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.15
13 0.15
14 0.15
15 0.45
2 -0.53
3 -0.57
4 -0.06
5 0.09
6 0.14
7 0.54
8 -0.14
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000020B100000001

> <PUBCHEM_MMFF94_ENERGY>
16.4851

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11741257444270809595
16945 1 18194401327655282278
18185500 45 18410290315451856910
21040471 1 18410856542512719874
23552423 10 18260551168919448454
2748010 2 18411422778090047839
29004967 10 18261685769981549105
5084963 1 17914620694009968235

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.58
1.99
0.58
0.89
0.07
0
0.23
0
-0.37
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.047

> <PUBCHEM_SHAPE_VOLUME>
96

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$