25914
  -OEChem-10091912103D

 22 21  0     0  0  0  0  0  0999 V2000
   -1.2392    0.3369   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.3716    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.4984   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.4858    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.4805   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.3727   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.3835    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    1.0257    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.0216   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.1394   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -1.1488    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -1.1547   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.1169    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    0.9505   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.1224   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.1300    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.2605    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.9915   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    1.0333    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    1.0217    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.0269   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.2462    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
14 0.36
3 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000653A00000001

> <PUBCHEM_MMFF94_ENERGY>
-8.5049

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563940057600
14325111 11 18410855464423310978
14390081 3 18413105056723981009
20719005 15 18410293618582342411
5460574 1 9295290542888119878

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
6.87
0.79
0.6
0.41
0.03
0
-0.89
0.01
-0.01
0
-0.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.452

> <PUBCHEM_SHAPE_VOLUME>
93.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$