20508
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0604   -1.0245   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.3855    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.3234   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -1.0763    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    1.1242   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.2715    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -0.3315   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.5655    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.3052   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.6468    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.1482   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.3675    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -1.7401    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -1.4425   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    1.7637   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.4412    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.0906    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -2.3107    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.4499   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.6056   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -0.1250    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    1.5822    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.0075   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.3831   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.1769   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20508

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
9
8
6
13
2
10
7
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
25 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 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>
0000501C0000000B

>  <PUBCHEM_MMFF94_ENERGY>
15.8794

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16910618916901282857
12423570 1 17031609150678336625
12716758 59 18335980883029888738
12897270 3 18409733992896659188
15310529 11 16056592205353695145
15775835 57 16660640765133602044
16714656 1 18333168379688920457
16945 1 18333724745452182841
20201158 50 18201718440320646430
20653085 51 16878240687696983806
21040471 1 18189320291302710577
23235685 24 18260823783156990437
23552423 10 18114177501917970778
2748010 2 17829318434933841057
29004967 10 17346312730411434776
5084963 1 18337106778567956396

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.3
1.43
0.97
0.57
0.01
-0.01
0.11
0.76
-0.46
0.02
0.3
0.06
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.767

>  <PUBCHEM_SHAPE_VOLUME>
108.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
