10899111
  -OEChem-10101914593D

 26 26  0     1  0  0  0  0  0999 V2000
    1.4921   -2.0934    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.9148   -0.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    0.8155    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.2676   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.3357    0.8665 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3971    0.2294    0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9435   -0.7577    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    2.6924    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    1.0767   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.9511    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.3243    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.3759   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    0.7164    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    0.5766    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.5417    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.2290   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    3.2932    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.8078    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    3.1129   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    1.5000   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.6127   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.0455   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -2.8921    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -2.2222    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -0.9588   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.7048   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10899111

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.72
11 0.45
12 0.06
13 0.1
14 0.1
2 -0.57
23 0.5
3 -0.57
4 -0.19
5 -0.19
6 -0.1
7 0.16
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 10 anion
3 4 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A64EA700000001

> <PUBCHEM_MMFF94_ENERGY>
27.1733

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17043466799764143988
13380535 76 17906163306519637312
14120999 15 17531546286201553948
14128692 85 18342463646531693111
16945 1 18407757040708862521
20645477 70 18199179775853151263
20653091 64 18201161047859597481
20708731 107 18188781676633890927
20711985 344 17838636460681779718
21040471 1 17541944629531952672
23552423 10 18339357573807732859
7364860 26 18199749322211330297

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.89
2.17
1.04
3.61
0.54
0.29
-1.47
0.61
-1.19
-0.13
-0.26
0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.719

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$