62897
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.3561   -1.2068   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1802    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.0009   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.0151   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.0538    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    1.1732   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -1.1997    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.0105   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -0.0272    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.9524    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.8248    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    0.0619    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    2.1506   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.1696    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.0275   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.0110   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -0.0225    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  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
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62897

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.62
3 0.34
4 -0.17
5 0.14
6 0.16
7 0.16
8 -0.3
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F5B100000003

>  <PUBCHEM_MMFF94_ENERGY>
28.1084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17095813216879869217
12932741 1 17676204663022881367
16945 1 18410292510449034102
18185500 45 18130782352253238431
21040471 1 18266176326046332060
29004967 10 18260553298721866072
5084963 1 18272078439770659901

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.69
1.18
0.96
0.61
0.01
-0.03
-0.05
-0.08
-0.65
0
0.87
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.731

>  <PUBCHEM_SHAPE_VOLUME>
101.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
