36688719
  -OEChem-04242414263D

 25 24  0     1  0  0  0  0  0999 V2000
    1.7831    0.9512   -1.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.4075   -0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5671   -0.8134    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.3103    0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4621    0.6838    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -1.6072   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -0.2495    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.1323    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.0186   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -1.2463    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.6222   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.0710    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.5700    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.3350    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -1.9699    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.3638   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.4346   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -1.0046   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.7181    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.5449    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.3547    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.4083   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    2.0090    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    1.6684   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.4366   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  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
M  END
> <PUBCHEM_COMPOUND_CID>
36688719

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
21
4
11
9
14
22
5
17
16
12
13
15
10
1
20
19
8
6
18
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
24 0.36
25 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 6 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
022FD34F00000003

> <PUBCHEM_MMFF94_ENERGY>
1.2664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17132122363499166684
12932764 1 17203324576398760478
14390081 3 17917426493255121129
21028194 46 18200595796014740889
21040471 1 18271530792880640281
23552423 10 18335702758228278926
23552449 1 18130783520574098337
29004967 10 16226042267563802624
5084963 1 17968926608572271630

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
4.27
1.38
0.86
0.86
0.34
0.11
-0.9
-0.46
-0.93
0.12
0.3
-0.13
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.21

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$