22245460
  -OEChem-04262400533D

 28 27  0     1  0  0  0  0  0999 V2000
    3.7637   -0.4270    0.3700 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.3201   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3745    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.0495    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.8720   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5791   -1.6559    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.7515    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.6343   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    0.8219    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    2.3432   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.4264   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.8759    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    0.5729    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.4898   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -2.4960    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -1.5200    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.9418    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.6448   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    1.0444    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    0.4192   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    0.2816   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.3462   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.0748   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.9402    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.6629   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    2.7544    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.9608   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    2.4671   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22245460

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
14
5
11
2
6
10
13
7
4
8
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
11 0.91
2 -0.9
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 11 anion
4 3 4 5 9 hydrophobe
4 3 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0153705400000001

> <PUBCHEM_MMFF94_ENERGY>
29.8051

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.679

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17704069568920244377
12932764 1 17559961093894291345
14577589 140 18059856142885067535
15310529 11 18197223761477467089
16945 1 18266191547178534889
17841504 4 18265338502444140905
18511873 20 18187370904716296425
20201158 50 18409165493708581514
20281407 28 18411704257762321138
20711985 344 18190442879610718680
207724 885 18336272275481984681
21028194 46 8646765595187257376
21061003 4 18410579517101016090
23552423 10 18187650274889805305
29004967 10 18410856606937313888
3248919 1 18263353836531984257
369184 2 16702301265221227435
81228 2 18266181621535871072

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.02
1.78
0.95
2.16
0.68
-0.22
-1.77
0.56
-0.29
-0.05
-0.42
-0.19
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.681

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$