7852
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.4379    0.6133   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -0.6189   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.5802    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.5858    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.5343    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -0.6603   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.5946    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.4670   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.5152   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.6965    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.4609   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.6987   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.4491    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7852

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
12 0.36
13 0.36
3 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
00001EAC00000002

>  <PUBCHEM_MMFF94_ENERGY>
-4.7057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10662452961835338419
20096714 4 18411700980359486720
21015797 1 8935003663440942250
5943 1 10750973698015703122

>  <PUBCHEM_SHAPE_MULTIPOLES>
77.34
1.87
0.95
0.65
0.1
0.02
-0.01
-0.47
-0.03
-0.02
0.02
0.02
0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
123.827

>  <PUBCHEM_SHAPE_VOLUME>
54

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
