120048
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.5907    1.5975    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -0.5749   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -2.3365   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.3731   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    1.1615   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.1372   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.1417   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.2718   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.6381    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.6736    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.2941    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -0.9548    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    2.4621    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.0700   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.1953   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.3336    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    1.1448    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.3381    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -1.9536    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -1.0874    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
120048

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
5
4
3
6
1
7
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.15
10 -0.07
11 0.66
12 0.06
16 0.15
17 0.15
2 -0.23
3 -0.57
4 -0.57
5 -0.06
6 0.09
7 0.54
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001D4F000000005

>  <PUBCHEM_MMFF94_ENERGY>
37.7941

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411419548253191315
11471102 22 18263656214972028715
12524768 44 18409730617004963047
15775835 57 17917711361076640977
161256 15 18270970024849746366
16945 1 18412543176138184644
17990270 104 18188776174596129523
193761 8 17979916004153995028
20201158 50 18335136462510859515
21040471 1 18052535762134674132
21501502 16 18122627158609359736
2748010 2 18266458887391273460
29004967 10 18335707156126668346
5084963 1 17843967184968641003
528886 8 18340759437894661594
63268167 104 18202284748759015232

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.69
2.04
0.87
0.88
0.36
-0.18
-0.2
-0.63
-0.36
0.16
0.27
-0.2
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.273

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
