439351
  -OEChem-04242413363D

 23 23  0     1  0  0  0  0  0999 V2000
    1.0383    0.3326   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.4149    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.0879   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.3007   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.2653    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.0171   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    0.0474   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2707   -1.2739    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.1863   -0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3421    1.2200    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -0.0537    0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1508    1.2504    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.0621    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.5873    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -2.0824   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.0651   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    2.1702    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    1.1681    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.2707    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4573   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -2.3344   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.7512    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.3352    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
10
7
13
5
4
9
3
2
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.06
11 0.34
12 0.45
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.57
5 -0.65
6 -0.57
7 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B43700000001

> <PUBCHEM_MMFF94_ENERGY>
17.599

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.907

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201714110814160066
12138202 97 18272371914996824284
12423570 1 10588444825500641143
12716758 59 18270967830016047210
13024252 1 13190341248998191189
13538477 17 18260264174524588634
13839132 238 18056767533107969980
14128692 85 18116719706013725910
14817 1 13661816886118072045
14993402 34 18041003916620708964
15310529 11 16877940533717585413
15775835 57 18340213968532157097
16945 1 18410849958290899459
18175812 5 17418094364194790246
20871998 184 18201726201205400007
21040471 1 18267871575033366129
23402539 116 18272077289067597525
23552423 10 17972317579588691917
23559900 14 18343303669969458412
2748010 2 18053095404884026235
369184 2 18272363161737358696
5084963 1 17989209230887269688
75552 356 18411983576259228166

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
4.06
1.83
0.96
1.33
0.11
0.06
0.15
-0.21
-1.47
-0.03
0.6
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.307

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$