7406
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7646   -0.0121   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.0053   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.2571    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.2629    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    1.2058   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.2099   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.2121    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.2037    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0073    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -0.0406   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -1.3854    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.1702    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.1726   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.1480   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    1.1715    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.4470    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    2.1701   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -2.1759   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    2.1547    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -2.1413    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    0.0122    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7406

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
6 2 5 6 7 8 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>
00001CEE00000003

>  <PUBCHEM_MMFF94_ENERGY>
25.3163

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266734869057391801
12524768 44 18341620316739068094
12897270 3 18339082699953026652
12932764 1 18409455781915693332
14325111 11 18410575067641686165
14390081 3 18271806869046796464
16945 1 18339928108356725487
18185500 45 18193559093126718959
19973954 147 18412547595818015112
20871998 184 18129950116567380615
21040471 1 18338522923880223245
23552423 10 18260552246581589446
2748010 2 18410294704939958725
29004967 10 17968099779964792000
369184 2 18411134740503178281
5084963 1 18337673014176582000

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.72
1.62
0.65
0.77
0.01
0
0
0.32
0.14
0.07
0.05
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.524

>  <PUBCHEM_SHAPE_VOLUME>
105.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
