857
  -OEChem-04252405333D

 22 21  0     1  0  0  0  0  0999 V2000
    2.1710   -1.4441    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.7592    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.5429   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.3828    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.4731    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.1021   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4212   -1.0696   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.0866    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.1213   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -0.8776    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.0104    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.5336    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.3914   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.5639   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.1091   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -1.0778   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.6963    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    1.5434   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    1.1415    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.7058   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    1.9500   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.5884    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
6 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000035900000001

> <PUBCHEM_MMFF94_ENERGY>
13.2339

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15913323602339144211
12932764 1 18059863877947094307
14390081 3 18343866640522328400
15310529 11 18201438103531368031
23552423 10 18260272918983103114
24536 1 17969229000118698793
29004967 10 18187088381440173682
3248919 1 17967817175459155210
369184 2 18202566172391290619

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.02
1.37
0.83
0.53
0.11
-0.03
-0.26
0.03
-0.1
-0.14
-0.31
-0.06
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.874

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$