14008926
  -OEChem-05112404543D

 31 35  0     0  0  0  0  0  0999 V2000
   -0.0108   -0.5656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.1112   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.1402   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.1086    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    1.5514   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.7199   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    2.1984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.2527   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.1792    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    1.5717    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -2.4577    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -2.4580   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -3.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -3.8050   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -2.5207   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -0.4433    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    3.2859    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3408   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.3323    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    2.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    2.1299    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14008926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.03
10 -0.29
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 -0.14
5 -0.03
7 0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
6 1 2 3 6 8 11 rings
6 1 2 4 5 7 10 rings
6 1 3 5 9 12 13 rings
6 2 4 6 14 15 18 rings
6 3 8 9 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00D5C25E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3214

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17982992734875473144
10411042 1 16825589186723196099
10608611 8 18410573985156745377
10616163 171 18338238279212399302
10863032 1 18411700984575196297
10967382 1 18410575054603621573
1100329 8 17834396722169720618
11132069 177 18410849997162097424
11680986 33 18409455756077564643
13140716 1 18266458904513101096
13583140 156 16950551190852773849
138480 1 17762056540806453602
13897977 150 18410290285540034213
14178342 30 18338503235940153208
14223421 5 18409732850182157131
14790565 3 18337971080591858468
15196674 1 18410575088958046213
15442244 35 18267302023873414546
15536298 74 18271243820430219244
16945 1 18410855473023645670
193761 8 18410573989451940038
19591789 44 18410859884002739298
20510252 161 18054794150101384496
20739085 24 17904793001652511241
20905425 154 18341899635700439366
21267235 1 18410864247647398471
21501502 16 18410569591405376967
2334 1 17834395996330816350
23366157 5 18041282076273297194
23463225 33 18336544906777907472
23559900 14 18343867736751936028
238 59 17394972532574817805
2748010 2 18265897960288307711
335352 9 18338516309788862782
34934 24 18410848863063689377
350125 39 18193843866649018273
352729 6 18338520866480241996
5104073 3 18410293605407226201
5939293 188 18051126991091285490
7097593 13 17970043588180636154
7364860 26 18268711619323605590
9709674 26 18412830187370373278

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
5.83
3.4
0.62
0.2
1.05
0
-1.89
0
-0.09
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.279

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$