55289161
  -OEChem-04262413383D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.9563   -0.1073    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -0.5059    0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2358    0.3595   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.1128   -0.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2932    0.0568   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -1.9612   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.7937   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.4773    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.5008    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4127   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.3874   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.1281   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.0271   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -0.5897    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -2.0229   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.5413    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.4510    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.8293   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    0.4504   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    0.7923   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.5667    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.2029   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    1.7538    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.7790    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4206    1.4958 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>
55289161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
14
18
36
20
8
35
4
34
13
19
32
6
33
16
29
15
26
21
12
27
37
2
3
10
30
31
28
25
17
9
5
7
11
24
23

> <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>
1

> <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>
034BA54900000001

> <PUBCHEM_MMFF94_ENERGY>
0.7391

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531536484943661849
12897270 3 18413102849105522741
12932741 1 18114190674619460815
14325111 11 18410851105326826812
14390081 3 18408878529795367237
20711985 344 16612242131679938014
21028194 46 18339643450972785092
21040471 1 18338515369380779310
23211744 41 18186240649211280499
23552423 10 16414650245586959695
23552449 11 18045488734066307250
24536 1 17531259313613820215
29004967 10 18261403208288298675
3248919 1 17346881143515777310
5084963 1 17917705807878949980

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.98
1.52
0.91
0.59
0.5
0.19
-1.71
-0.09
-0.9
-0.12
0.5
-0.03
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.015

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$