8060
  -OEChem-10241504563D

 19 18  0     0  0  0  0  0  0999 V2000
    3.1129   -0.2340   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.3925   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.3975   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.5396    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5373    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.2414   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.0494    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.0363   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.0367   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.2115   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1666    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.1638    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.2014   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.4445    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.9019    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.8533   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.8358    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4003    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
8060

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
18 0.36
19 0.36
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001F7C00000001

> <PUBCHEM_MMFF94_ENERGY>
-6.6868

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855490198259586
14390081 3 18343579655345254449
16714656 1 18410573993984024421
29004967 10 18411425020062651547
5460574 1 9223234043876896393

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
4.95
0.77
0.6
0.12
0.01
0
0.09
-0.02
-0.03
0
-0.04
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.943

> <PUBCHEM_SHAPE_VOLUME>
80.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
