36688721
  -OEChem-04262410503D

 25 24  0     1  0  0  0  0  0999 V2000
    1.8380    0.9224    1.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.4172    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5619   -0.8313   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.3009   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4287    0.7051   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -1.6029    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.2413   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.1643   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.0497    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.6130    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.3032   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    1.0705   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.3850   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.5855   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -1.9347   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -2.4517    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.3589    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.0103   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    0.5584   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.6875   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.4144    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.4022   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    2.0593   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.3744    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    1.6621    1.0209 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>
36688721

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
022FD35100000002

> <PUBCHEM_MMFF94_ENERGY>
1.3978

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18202002157127678742
12932764 1 18202006576728485446
14390081 3 18342168951809299097
19973954 147 18339923834774952280
21040471 1 18261669273080574325
23235685 24 18261673675343204509
23552423 10 18040719190306626390
23552449 1 18336545031448010109
24536 1 18187918538478457350
29004967 10 17346612867321830726
5084963 1 18268722760426755290

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
4.24
1.39
0.87
0.83
0.32
-0.11
-0.91
0.5
-0.97
-0.1
0.35
-0.13
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.266

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$