5488186
  -OEChem-07012623213D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.7062    1.8954   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.5942    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.9831    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.1652    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.5912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.5445    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.6113   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.7014   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.7918   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.6725    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.6096   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.9249   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.8494   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.7936   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.5935   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.2843   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -2.7593   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -2.6806    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    1.5416   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.8423   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -2.7437   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.4387    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -1.5145    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.7792    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488186

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.15
12 0.63
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
3 -0.57
4 -0.53
7 0.09
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0053BE3A00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7622

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336541707270021005
10967382 1 18410855451654564070
11132069 177 18410849962860231890
11471102 20 18410289241931449213
11680986 33 18192996138915208273
11806522 49 18410009957171969999
12032990 46 18411704253256506558
12251169 10 18413673517436954115
12553582 1 18410283696970758658
13140716 1 18267020750649351803
13221675 6 18410012139189494579
13862211 1 18410568474835537098
14115302 16 17895205418907895615
14144814 61 18411700963274647659
14252887 29 18059583459901941366
14790565 3 17905051704776279068
15196674 1 18410856606889717575
15375462 189 18187364298571240410
15442244 35 18412266112362107281
15536298 74 18271243932015206816
16945 1 18410575110591261669
17804303 29 18409735083823588021
18186145 218 17603856858245352623
18522853 276 18413388726339211738
193761 8 17906172106944751174
200 152 18059850671445054375
20201158 50 18409449184898966459
20510252 161 18127973009887089040
20645477 70 18263917903577751263
21029758 11 18341045246673014233
21029758 27 18333740116945105861
21267235 1 18410865342848358119
21501502 16 18195809789550469055
221490 88 18191593153546578523
2297311 6 18269847436901058014
2334 1 17906453581879088417
23366157 5 17897158242217518316
23402539 116 18270953566297931631
23463225 33 18410293609770868302
23557571 272 18200882751702030830
23559900 14 18340481270132764552
2748010 2 18123185710400180109
2871803 45 18335700499191395902
3071541 12 18194684988807490740
3071541 158 18333448759227691220
335352 9 18410856547113603735
34934 24 18338227185269844594
5104073 3 18339080500993159907
537710 114 18408611357212525252
69090 78 18342452647569172375
7364860 26 18269272529104654096
81228 2 18122359986026621856
84936 182 17842278356726223625
8809292 202 18260270788758653787
9709674 26 18338803415494721479
9981440 41 17402042791452070552

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.19
2.33
0.59
1.48
1.06
0
-2.15
0
-0.7
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.141

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
