62145
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0374    0.5977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.3293    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.3981    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.9019   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.4060   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4191    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.8012   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.6730   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7802   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.0156    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62145

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.41
11 0.15
12 0.15
13 0.15
14 0.18
2 -0.62
3 -0.62
4 0.17
5 0.37
6 0.16
7 0.16
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 2 3 4 6 7 8 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>
0000F2C100000004

>  <PUBCHEM_MMFF94_ENERGY>
26.4865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855482040926113
14390081 3 18343017826462628417
20096714 4 18267304407517018666
21040471 1 18194682798463392324
23402655 69 18341319004179108917
23552423 10 18333734645135645687
29004967 10 18334580143791673595

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.52
3.63
1.38
0.61
2.18
0.05
0
0.37
0
-0.27
0
0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.952

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
