22645203
  -OEChem-04162412163D

 14 14  0     0  0  0  0  0  0999 V2000
    1.3603   -2.7809   -0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    2.4805   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.1511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.1862    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.8376    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -0.7530   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    3.0276   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22645203

> <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 0.07
5 0.08
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>
015989D300000001

> <PUBCHEM_MMFF94_ENERGY>
21.5246

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10331241409143798507
161256 15 18267597805249265487
16945 1 18338797922177996805
193761 8 18122624955174916935
20871998 184 17838062859389169782
21040471 1 18410856538270571553
23552423 10 18263369109414765286
241688 4 18121502358293201499
2748010 2 18337674096830197967
5084963 1 17771068486126443003
66348 1 18266455601741499794

> <PUBCHEM_SHAPE_MULTIPOLES>
206.88
3.22
2.69
0.63
1.3
0.91
0
-0.72
0
0.55
0
0.1
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.95

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$