14514
  -OEChem-10241502283D

 17 17  0     0  0  0  0  0  0999 V2000
    0.5254    0.7572   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.7620    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.2500   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.1712    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.4727   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1992    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.1008    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.0802    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    1.5745   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -2.4428   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -1.9141    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    0.5228    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.7204   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.7209    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.0698   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    2.0708    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.6267    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  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
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14514

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.15
2 -0.57
3 0.05
4 -0.04
5 -0.15
6 -0.15
7 0.59
8 0.18
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 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>
000038B200000001

> <PUBCHEM_MMFF94_ENERGY>
7.2679

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412260657716516725
12932764 1 17604431769408224299
14325111 11 18410575093479990240
14390081 3 18413106156140806088
16945 1 18338797943426090406
19973954 147 18338800005100251653
21040471 1 18410574019859433574
23402655 69 18197483053333586637
23552423 10 18335986346159938239
2748010 2 18338237067920715790
29004967 10 18260834782214723258
5084963 1 18272937141119316858

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.89
1.56
0.6
0.31
0.03
0
1.26
0
-0.03
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.146

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
