76152
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0019   -0.9218    0.5830 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.1948   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.4826    0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.8527    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.4624    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.9892    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.1745   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.1405   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.2039   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.8554    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    2.9146    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.1524   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.4486   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.9596   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.8067   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.8149   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -0.1955   -1.7335 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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  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>
76152

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
13 0.15
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.41
6 0.14
7 0.16
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 7 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>
0001297800000005

>  <PUBCHEM_MMFF94_ENERGY>
25.7971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337402538795837060
12897270 3 18410013242885151127
16945 1 18411144644745333090
18185500 45 18270685380018567283
20201158 50 18334851727764844919
21040471 1 17905893926270967808
23402655 69 18339066143508137821
23552423 10 18189628150274115382
2748010 2 17907307902624756526
29004967 10 18337960094127864083
5084963 1 18131356280290891410

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.1
3.34
1.76
0.77
1.01
0.57
0.04
-0.68
0.7
0
-0.19
0.35
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.548

>  <PUBCHEM_SHAPE_VOLUME>
110.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
