14243
  -OEChem-10261506343D

 20 19  0     0  0  0  0  0  0999 V2000
   -2.3625    1.2542   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.2905   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.1968    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.2330   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.3005    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.5118    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.0449   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -0.9485   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3869   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -0.0408   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.1661    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.2927    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.1287   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.3274   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    0.1056    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.3790    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.5894    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -0.9937   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.6328    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.9451    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
14
6
3
11
12
5
10
1
13
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
3 0.14
5 -0.29
6 -0.14
7 0.49
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000037A300000002

> <PUBCHEM_MMFF94_ENERGY>
3.2817

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10231759984995708046
12932764 1 17917418835186007411
14325111 11 18409449172156261986
14390081 3 18040715883107838520
190213 19 17676488358618983790
21293036 1 18341896320249151314
23552423 10 18044085761724816083
3248919 1 17458061560309035778
5460574 1 10663822983272000987

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.51
0.93
0.73
2.78
0.1
0.02
-0.84
-1.21
-0.64
-0.04
0.17
-0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.107

> <PUBCHEM_SHAPE_VOLUME>
102.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
