13035
  -OEChem-04242418253D

 29 29  0     0  0  0  0  0  0999 V2000
    0.0000   -0.9376   -0.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -0.2734   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.2734   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.2350   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.2350   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9355    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.9334   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.5273    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.5272    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9332   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.3833   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.7243    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.7243    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.3833   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9532    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.9810   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0668   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.8053   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -0.4913   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -2.0096   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.0508    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.5878    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.2472    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -1.5877    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.0508    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -0.2469    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.4911   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.8053   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -2.0094   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  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
  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13035

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
17 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
3 2 7 8 hydrophobe
3 3 9 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000032EB00000002

> <PUBCHEM_MMFF94_ENERGY>
12.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17842244203029552119
13024252 1 17170144489126083078
137420 1 11541684830793447892
14128692 85 17988375831269997190
14817 1 11079786515730471904
16945 1 17676487245890144768
18185500 45 18127689546313931999
20711985 344 18190177880160009220
21040471 1 17690554187329334868
21922407 69 17345481572598318001
23552333 60 17913202345832983719
23552423 10 18333734615181508164
241688 4 18272653415521798739
2748010 2 18411696582260442716
29004967 10 18335994171637571136
5084963 1 17989488523799177862

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
2.96
1.62
1.24
0
0.83
-0.4
-1.1
0.43
0
0.13
0
-0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.239

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$