14504
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5156    0.1657    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -0.7635   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    0.5410    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.8052    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.3442    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.9289    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.4924   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    0.9543   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.7456    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    2.4257    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.8315    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.9137   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.9134    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    0.7913   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.0417   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14504

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
14 0.15
15 0.06
2 0.05
3 -0.24
4 -0.3
5 -0.15
6 0.26
7 -0.15
8 0.59
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
5 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000038A800000002

>  <PUBCHEM_MMFF94_ENERGY>
7.1614

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18337393858503381612
21040471 1 18410575110485760128
23552423 10 18334299734146343238
29004967 10 18260277342957576361
369184 2 15267348430851336124
5084963 1 18201440319481265776

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.61
1.67
0.59
0.61
0.63
0
-0.44
0
0.16
0
-0.03
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.156

>  <PUBCHEM_SHAPE_VOLUME>
90.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
