69285043
  -OEChem-05102419153D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.4764    2.6899    0.0014 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.3694    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.0293    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.3862   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -0.3747   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    0.6677   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.9377    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -1.6987   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.9801    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.1514   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.1747    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.5248    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -3.0109    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.9667    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69285043

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.48
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.53
3 -0.56
4 0.08
5 0.07
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042134B300000001

> <PUBCHEM_MMFF94_ENERGY>
22.3681

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193849132373563828
12423570 1 17844799296206728862
161256 15 18340773619850338252
16945 1 18338798888313854630
193761 8 18050285864833323300
19973954 147 18122342385087235781
21040471 1 18266458900387094342
21501502 16 18048882896449052708
23552423 10 18118409449084723511
241688 4 17976542706521712216
2748010 2 18267591384494743014
5084963 1 18059011662025571082
528886 8 18339637948834803506
66348 1 18411140280942736729

> <PUBCHEM_SHAPE_MULTIPOLES>
206.88
3.26
2.68
0.63
1.22
1.46
0
-0.55
0
0.34
0
0.03
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.48

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$