53422899
  -OEChem-10271507453D

 21 20  0     0  0  0  0  0  0999 V2000
    2.8503    0.4496    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.5953   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    0.1914   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.3116    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.6481   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.1386    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.3667   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.7979   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -0.3892    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.2312   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -1.3463    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.7019   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -0.5968   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -0.2823   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.8846    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.7549    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.5168    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    2.4396    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.1747   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.9097   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.0273    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53422899

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
2 -0.57
21 0.5
3 0.14
4 -0.29
7 -0.12
8 0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032F2B3300000001

> <PUBCHEM_MMFF94_ENERGY>
11.9101

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335133228637816912
12932741 1 17023181677898849197
12932764 1 18130793334421421233
14390081 3 11599723931061297235
20711985 344 17535175653831052172
29004967 10 18187368718234798104
3248919 1 17676489436434190125
5084963 1 18342730858206726989

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.33
1.31
1
0.58
0.24
-0.09
-0.72
-0.43
-0.74
0.25
0.85
0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.46

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
