10955815
  -OEChem-04262413423D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.4685    2.2744   -0.0013 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.9693    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    0.4963    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.6376   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0471   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    0.6906    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.9859    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -1.6706   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.3753   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.2527    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    2.0196    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.7107   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -2.1916   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.9378    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10955815

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.48
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.53
3 -0.56
4 0.08
5 0.07
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A72C2700000001

> <PUBCHEM_MMFF94_ENERGY>
19.5909

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411976979427066125
12932764 1 17561073731205692446
13380535 21 18267877077023609365
13380535 76 18266735784022510701
14325111 11 18410856534286834112
14897335 6 18266453209513300637
16945 1 18338517546465182471
193761 8 18194401083000460423
20871998 184 18200318839180361879
21040471 1 18266458715539898849
21501502 16 18265889168585386635
23402539 116 18342165722067765423
23402655 69 18197480850215797909
23552423 10 18189618254638044274
23559900 14 18201159850713650262
2748010 2 18267593411603138863
5084963 1 18130509733456894248
53812653 166 18271522013767417257
6333449 129 18412823564625663717

> <PUBCHEM_SHAPE_MULTIPOLES>
206.88
4.54
2.09
0.63
1.74
0.14
0
-2.49
0
-1.28
0
-0.1
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.873

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$