84804
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.7453    1.1272   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -1.3640    0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    0.6961   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.1862   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.1290   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    1.4425    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.4915   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.0013    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.9326   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.7640    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.6579    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.4197   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.6496   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    2.3683    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.0796   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    1.5925    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.8510   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -0.1780    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.5495    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.7513    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.3461    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -0.2494   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -1.9252    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84804

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.28
11 0.14
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.68
23 0.4
3 0.08
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 3 4 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>
00014B4400000008

>  <PUBCHEM_MMFF94_ENERGY>
48.2352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341614841098844785
10857977 72 17704353273164316657
11769659 78 18040991877869907411
12932764 1 18408323306477438525
15076042 46 17985262980570587874
15310529 11 17967811665153342645
16945 1 18131912663096807925
18185500 45 18411131463506441470
20201158 50 15213300807306482314
20645464 45 16415185763769000642
21040471 1 17772482200265726021
22445834 79 18337388240781273098
23552423 10 18122623026919464429
2748010 2 17771925839192849413
29004967 10 17095527292190556276
369184 2 18259984855558085517
5084963 1 18411421704342838512
528862 383 18114457946165625914

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.58
1.37
0.92
0.58
0.22
-0.02
-1.09
-0.56
0.06
-0.14
-0.25
-0.13
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.29

>  <PUBCHEM_SHAPE_VOLUME>
123.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
