14817
  -OEChem-05102419093D

 14 16  0     0  0  0  0  0  0999 V2000
   -0.6233   -1.8740   -1.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -1.5151    1.7921 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.1395    0.8284 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.1387   -0.8298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.5155   -1.7916 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.8729    1.3880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -3.1965    1.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.4887   -3.9444 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    0.2135    2.3111 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    3.4716    0.4200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.6544    0.6279 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -0.2529   -2.0411 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.1108    1.1964 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.7966    0.2171 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14817

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.5
10 -0.68
11 1.42
12 1.42
13 1.42
14 1.42
2 -0.5
3 -0.5
4 -0.5
5 -0.5
6 -0.5
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 4 11 12 13 rings
6 1 3 5 11 12 14 rings
6 2 3 6 11 13 14 rings
6 4 5 6 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000039E100000001

> <PUBCHEM_MMFF94_ENERGY>
31.5473

> <PUBCHEM_FEATURE_SELFOVERLAP>
23.49

> <PUBCHEM_SHAPE_FINGERPRINT>
11129358 1 16406691065512777308
14817 1 13773267979997282307
15881359 60 16030233518395482040
16945 1 13203022646988404431
20600515 1 7834819396795060932
2306618 200 10180362034161092907
23419403 2 15336899228620188956
23526113 38 16105490884781182604
298252 57 9091605996778739523
4175511 376 10627645859631322576

> <PUBCHEM_SHAPE_MULTIPOLES>
342.01
3.57
3.57
3.56
1.43
0.63
-3.71
0.37
2.42
-3.95
1.28
2.52
-1
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.206

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$