10005
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.2354    0.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.2122   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.2618    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.3991   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.2653   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -1.9329   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -1.7927   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10005

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.85
10 0.4
2 -0.85
3 -0.56
4 -0.56
5 0.55
6 0.66
7 0.4
8 0.4
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000271500000001

>  <PUBCHEM_MMFF94_ENERGY>
16.3493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223220849937888097
16714656 1 18411140276768809436
20096714 4 18341893030151351696
21040471 1 18338516442827282022
24536 1 18195512702003692441
29004967 10 18261399944282023857
5460574 1 9223236242995240385

>  <PUBCHEM_SHAPE_MULTIPOLES>
103.55
2.81
0.97
0.55
0.61
0.25
0
-0.08
0
-0.22
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.593

>  <PUBCHEM_SHAPE_VOLUME>
61.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
