528143
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6107    0.4740   -0.4961 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1544    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.0218   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -0.1020    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.2348   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.1709   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -0.3052    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    1.3037    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.5670    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.1840   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.6433    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.9814    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.7296   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    2.3196    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.4740    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.2463    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.6153    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528143

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.15
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.41
6 0.16
7 0.14
8 0.16
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
6 2 3 4 5 6 8 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>
00080F0F00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.6809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18344144786856998055
10857977 72 18335133198356677257
12032990 46 18411423869296551590
14325111 11 18410570686616749773
16945 1 18343578534137023212
20201158 50 18334294245494637075
21040471 1 18269267040109809732
23235685 24 18343576339535328900
23402655 69 18053361242518556229
29004967 10 18410012104813724145
5084963 1 17967814955066675181

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.1
4.68
1.25
0.76
0.95
0.11
-0.03
-0.71
-0.87
-0.04
0.01
0.32
-0.05
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.984

>  <PUBCHEM_SHAPE_VOLUME>
111.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
