85447653
  -OEChem-03242308123D

 19 20  0     1  0  0  0  0  0999 V2000
   -1.7529   -0.4657    0.2760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -1.7904   -1.1121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    0.7476    1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.7647   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9612    0.0339    0.6535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6077    0.0354   -1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0023   -1.1559    0.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3923    2.2576   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.4271    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.6467   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.6718    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.3499   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.9069    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    2.7543   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.7081   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    2.4806    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -1.0810   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.4328    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.9881    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85447653

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
7
5
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 0.16
2 -0.43
3 -0.5
6 0.39
7 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 1 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0517D3E500000001

> <PUBCHEM_MMFF94_ENERGY>
19.3121

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18269558251661277358
13024252 1 16806990066558911922
137420 1 17760960688543366638
16945 1 18187368718081836730
18185500 45 17835227218573723942
21040471 1 17774458164510674831
21922407 69 17692808607030651810
23552333 60 17543608177692429135
29004967 10 17603578625789388322
5084963 1 18338228370838911539
5943 1 18124296466225950247
68250623 7 17685813445456771950

> <PUBCHEM_SHAPE_MULTIPOLES>
187.05
2.18
1.89
1.27
0.39
0.46
-0.09
-0.17
0.67
0.27
-0.36
-0.26
-0.06
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.243

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$