21059
  -OEChem-04262412163D

 18 18  0     0  0  0  0  0  0999 V2000
    0.4839   -1.5496    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    2.1137    0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    1.2185   -0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.0550    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.1975    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.7745    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.1736   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.3832   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.0603   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.9112   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.9473    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.7733    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.3276   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.0207   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.7343   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.3896   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -2.9857   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    2.2305    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21059

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.15
10 -0.07
16 0.15
17 0.15
18 0.45
2 -0.53
3 -0.57
4 0.14
5 -0.06
6 0.09
8 0.54
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000524300000002

> <PUBCHEM_MMFF94_ENERGY>
14.5682

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337098068711897239
12423570 1 7976418494297483995
12716758 59 18412547604587167838
12897270 3 18341335517853244188
14128692 85 18124039184952881812
15310529 11 16949995920116040384
161256 15 17834400398677537049
16714656 1 18410858763100495694
16945 1 18338228396508644403
18185500 45 18336537265904519891
20645464 45 17988065794813470186
21040471 1 18338790122290651003
22802520 49 18129962078235688878
23235685 24 18339075995414203381
23552423 10 17828480602419805870
23559900 14 18343866590158880006
241688 4 17977381969022629659
2748010 2 17689427608949632175
29004967 10 16343706555881351898
5084963 1 18059012929083173363

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.41
1.84
0.71
1.76
0.06
-0.04
0.2
-0.67
-0.78
0.06
0.27
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.111

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$