14852
  -OEChem-05112419353D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.1758   -2.4663   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.8871    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.1415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.1605   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -1.1605    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.2207    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    3.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -1.8272    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  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  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14852

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
14 0.15
15 0.15
16 0.45
2 -0.53
3 -0.14
4 0.18
5 -0.15
6 0.08
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 3 4 5 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>
9

> <PUBCHEM_CONFORMER_ID>
00003A0400000001

> <PUBCHEM_MMFF94_ENERGY>
20.8098

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18122625225858317221
18185500 45 18267020544570055503
193761 8 17834114529965152258
21040471 1 18050567640468339653
23552423 10 17830467076444979582
241688 4 18338798909778083489
2748010 2 18409726248828232661
29004967 10 18263083369588186377
5084963 1 18202845443812453547
66348 1 18410011013802529091

> <PUBCHEM_SHAPE_MULTIPOLES>
181.22
2.52
2.36
0.61
0.65
0.63
0
-0.06
0
0.05
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.884

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$