7894
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.1264    0.0403   -0.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.0054   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.7288    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.0346    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    1.4387    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.7102   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.0129   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.7586    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.8037    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.6273    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9607    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.0395   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.4815    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.9287   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.1948   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -0.7430    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.7400   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.7044   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    0.4186   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 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>
7894

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
3 2 5 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>
00001ED600000002

>  <PUBCHEM_MMFF94_ENERGY>
0.5625

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8574419890511482410
16714656 1 16660371363225635559
20096714 4 18337114573991562569
21040471 1 17023173925271902811
24536 1 18270967954475062603
29004967 10 18341621390750014738
5460574 1 10375869649791126530
5943 1 16380564079513880674

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.75
1.14
0.83
0.38
0.39
0.02
-0.35
0.47
-0.5
-0.11
0.26
-0.03
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.914

>  <PUBCHEM_SHAPE_VOLUME>
79.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
