8797
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6721   -0.0003   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.0007    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.0001    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.0006   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    1.2079   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.2081   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.2075   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.2086   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.0005    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.0008    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.0015    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    2.1558    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -2.1556    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.1525   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.1538   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -0.8798    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.8809    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.0007   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.9190    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.0025    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.9160    1.6350 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 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8797

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
13
10
3
9
2
7
8
12
5
4
11
16
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 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>
0000225D0000000F

>  <PUBCHEM_MMFF94_ENERGY>
44.258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410296908543018005
10857977 72 18412543227978524513
11031198 65 16415485960534638860
11062470 55 14345794941758126109
11769659 78 15936693765374968371
12932764 1 18113886183108085780
13024252 1 15140676964785524373
14993402 34 18261108595212371055
15310529 11 16298380266904744215
15775835 57 18343864402796965882
16945 1 18410577284045017815
20645464 45 17846499231340264159
20653085 51 14836113403311150896
20871998 184 18200316648826344167
22445834 79 17749663004762378434
23235685 24 18342737403562884213
23402539 116 18130497583543046725
23552423 10 17681280176290142957
2748010 2 18049735022761747615
369184 2 18411129238539302311
5084963 1 18202287987111602237
53812653 166 18130790014749279217
6333449 129 17774996921166564695

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.14
1.16
0.95
0.68
0
-0.22
0
-1.12
-0.52
0.13
0.36
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.817

>  <PUBCHEM_SHAPE_VOLUME>
122.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
