197828
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.3003   -1.3245   -0.4098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    1.2258    0.8506 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.3016   -0.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.4775   -0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5247   -1.4653   -0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1225    0.8376   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    0.8028    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -2.2303    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.9782   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.8950   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.1145   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.3904   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.4049    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    1.8866    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.6643    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -3.2008    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.4238    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    1.6550   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    2.3366    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    2.7980   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
197828

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
7
6
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.37
3 -0.7
4 0.46
5 0.48
6 0.53
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000304C400000004

>  <PUBCHEM_MMFF94_ENERGY>
23.4944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18052256494855796528
16945 1 18336821987950248911
18185500 45 17979919310994002255
20653091 64 18267024951301434035
21040471 1 18268989976027712140
23211744 25 18055345005600810817
23552333 60 18200316502776038721
23552423 10 18410854339526851973
23552449 1 17112973531030317182
241688 4 17189546265146340907
2748010 2 18268435796297042293
5084963 1 18126849532262536748
528862 383 18337387145727830977
54338 74 17471286258518905915
66348 1 18268717103938917717

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.93
2.96
2.44
0.88
1.21
0.87
0.13
-1.58
-0.25
-0.84
0.4
-0.04
0.12
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
335.155

>  <PUBCHEM_SHAPE_VOLUME>
121.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
