18317833
  -OEChem-05122414453D

 14 14  0     0  0  0  0  0  0999 V2000
    0.9782   -3.0858   -0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    3.0855   -0.0012 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.0005    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.0003    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.0002   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.2081   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.2079    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.2079   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    1.2082    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.1427   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.1393    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.9192    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18317833

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0117820900000001

> <PUBCHEM_MMFF94_ENERGY>
24.9552

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856551123831430
12423570 1 12607140546209014347
161256 15 18124321501743546286
16945 1 18410575084895168005
193761 8 17690279309485460460
20511035 2 17825962690611402655
20588541 1 18335143072507758499
20645476 183 17823998911784979886
21040471 1 17906452482483693569
21501502 16 17980481152856274299
2334 1 17978511167453552391
23402539 116 18271513243971362206
23526114 1 18193554690959534781
23552423 10 17903072570791685340
241688 4 17905893578320581859
2748010 2 18410569612964421220
5084963 1 18131069393481184569
589210 1 17689998255594814932

> <PUBCHEM_SHAPE_MULTIPOLES>
239.4
3.75
3.48
0.66
0
0.9
0
-1.91
0
0
0
0
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.953

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$