10322
 OpenBabel05082101303D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0670   -1.3658    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.0148    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.2565    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -0.6594   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    0.7000   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.1942   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    1.5996   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.2986    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.8320    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.2679   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.6697    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.8005    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -0.3979   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.3979    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.4340   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -1.4342    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -0.1238    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10322

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.56
11 0.42
12 0.15
13 0.15
14 0.15
19 0.4
2 -0.36
3 -0.68
4 0.08
5 0.08
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 2 4 5 10 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000285200000004

>  <PUBCHEM_MMFF94_ENERGY>
27.078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342741823179274783
11471102 20 18410006641842157581
12032990 46 18410582785576695215
12897270 3 18409729555942202214
14325111 11 18410575115033818081
16945 1 18410574023874793540
17844478 74 17967256399207611101
193761 8 17689997838719347047
20201158 50 18408322185469914091
21040471 1 18194401314817599812
23235685 24 18337103557358295660
23402655 69 18340471276566793469
23552423 10 18260834743839670246
2748010 2 18266737987193099140
29004967 10 18334861653138607168
5084963 1 18341612585877037040
528886 8 18411976987827037923
53812653 166 18200025286834749200
63268167 104 18412830213377170665

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.58
1.48
0.59
1.65
0.19
0
-0.53
0
-0.19
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.785

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
