11378500
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -0.3047   -0.4336   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -1.3007   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.8506   -0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640    1.4934    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    0.6776   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.9646    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.2354    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.3858   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -1.6308    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.4108   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    2.5862    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    1.1778    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.6529   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.2385   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.5699   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.8789    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.1770    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -0.3211    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.7337    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.9690   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -2.3388    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11378500

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00AD9F4400000007

>  <PUBCHEM_MMFF94_ENERGY>
12.6276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917989524644011937
16945 1 18338237046451400725
18185500 45 18409730677034213386
20653091 64 17840312442957058083
21040471 1 17912944789339623705
21922407 69 18335995206920030672
23552333 60 18261393377192606232
23552423 10 18334021579142247270
29004967 10 17240208741645010244
369184 2 17845074199930605016

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3
1.6
0.87
0.24
0.25
0.01
0.83
-0.38
-0.1
-0.14
0.11
-0.12
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.614

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
