13854
 OpenBabel05082101303D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6051    0.3597    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.1193   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.1775   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.0650   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.4970    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.8628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.4938    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -2.1203   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.0167   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -1.0754    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.6245    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -1.5653    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13854

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.06
2 0.03
3 -0.24
4 -0.15
5 -0.3
6 -0.15
7 0.59
8 0.27
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
5 2 3 4 5 6 rings

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000361E00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.3118

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272083907501671000
16714656 1 18411702084129028647
20096714 4 18265615381531375656
21040471 1 18194682570735297029
23552423 10 18261116218806052294
29004967 10 15357700768767357368
369184 2 16225761926142037792
5460574 1 9223232944439147618

>  <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.87
1.12
0.59
1.34
0.04
0
0.11
0
-0.29
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.748

>  <PUBCHEM_SHAPE_VOLUME>
77.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
