14505
  -OEChem-04202400323D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.6452    1.0812    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.1729    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.1175   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.1504   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.1118   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.2084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.8106    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.2073   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.0412    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.7813    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    1.7821   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.9939   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.6720    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  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 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14505

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
14 0.15
2 -0.57
3 0.05
4 -0.15
5 0.59
6 -0.15
7 0.06
8 -0.01
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000038A900000001

> <PUBCHEM_MMFF94_ENERGY>
6.7961

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18192706971720544913
12897270 3 18339363088276637684
14390081 3 18271242832466733752
20096714 4 18409730621099359816
21040471 1 18410856568229750145
23552423 10 18333732416121575974
24536 1 18338501002377576944
29004967 10 18188778373687891923
369184 2 18408037424858786427
5084963 1 18272646797066814459

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.28
1.34
0.59
0.59
0
0
0.25
0
0.21
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.865

> <PUBCHEM_SHAPE_VOLUME>
89.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$