13143728
  -OEChem-12282220573D

 21 21  0     0  0  0  0  0  0999 V2000
    0.0168   -0.4767   -0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.3531    0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.2373   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.2326   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.2239   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.2644   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.3624    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.0832    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -1.1372    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.8013   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    0.6421   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.3679   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.5893   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.8383   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    2.1793    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5232    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -1.3959    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.9813    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.0227    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -1.4706    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   -0.5797    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13143728

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
14
4
3
13
5
15
6
7
12
8
11
10
16
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
12 0.27
15 0.15
2 -0.57
3 -0.33
4 0.01
5 0.18
6 0.18
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
3 1 2 4 cation
5 1 2 3 4 7 rings

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00C88EB000000002

> <PUBCHEM_MMFF94_ENERGY>
-1.3327

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131624565375433298
11769659 78 17967809457382130722
12897270 3 14129055937020871443
14128692 85 18041001756078215430
14390081 3 8646772187840984327
15310529 11 17967814976425298516
20281407 28 18333734645341380539
20653085 51 15357982217984788317
21293036 1 11963397353244944067
23552423 10 18334016133081686844
29004967 10 18272655666158443333

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.56
1.32
0.83
0.02
0.17
-0.01
-2.47
-0.53
-0.01
-0.32
-0.01
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.741

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$