162292
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.6895    1.7561   -0.1849 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.1849    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.3877    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.2594   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.7631    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.2273    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -2.1995    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.9949   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.9175   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.7675    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.6140   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -2.3662    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.3775   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.7663    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.6894   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.4411   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162292

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
16 0.15
2 -0.57
3 -0.57
4 -0.05
5 0.05
6 0.59
7 0.18
8 0.06
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 5 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000279F400000005

>  <PUBCHEM_MMFF94_ENERGY>
13.3904

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18339642346944637484
16714656 1 18335144176161262405
16945 1 18194960730102594313
18185500 45 18046628077252109958
20871998 184 18126287690458417078
21040471 1 18408323284875786948
23552423 10 18260833700078143406
2748010 2 18409449193546618093
29004967 10 18267307706041359168
369184 2 18202561782692120849
5084963 1 18201435822602982121
66348 1 18265052435825468330

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.06
1.99
0.67
0.74
0.53
0.02
-0.42
0.21
-0.14
-0.14
0.09
-0.02
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.88

>  <PUBCHEM_SHAPE_VOLUME>
109.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
