88297
  -OEChem-12282219373D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.6426    0.5985    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.1227    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    1.2147   -0.2662 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4749   -0.8061   -0.7265 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9002    0.4180   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.6315    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -0.7976   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.5796   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9978   -0.3752    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.3760    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.9647   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    2.0409   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -1.7710   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.3464   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.7383   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    2.5816   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    1.8436    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    0.8663   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.3993    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    0.3079    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.2484    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.2901    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.4066    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.2315   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.9992    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.9130   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    0.3109    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88297

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.3
25 0.15
26 0.15
27 0.4
4 0.12
7 -0.25
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
000158E900000001

> <PUBCHEM_MMFF94_ENERGY>
39.8738

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16838278074212778980
13024252 1 14274864222932750598
137420 1 15115063553574649780
14128692 85 17968935426240409262
15557651 10 17059477548595016712
16945 1 18410007698298643252
18185500 45 18041268932997975906
20653091 64 17898000471954716098
21040471 1 18270692965099500325
21922407 69 17969487372271171489
23235685 24 18200871777612384713
2748010 2 18198620123674503061
29004967 10 15936687073583870548
5084963 1 17702643489364550037
54276843 12 17895487907633680596
68250623 7 18265904746653256956

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.84
1.57
1.3
0.05
0.09
-0.16
0.39
-0.49
-0.67
0.05
0.39
0.04
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.004

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$