54675810
 OpenBabel05082101323D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.7498    1.3661    0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.6623   -0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.9099    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.9913   -0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.7872   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.0425   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.5290    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6106    1.0698    0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0513   -0.8017    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.0381   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.7647   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.6231    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.5228    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.8598    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.3749   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.5240    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    2.0239   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.7356    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -1.6775   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.4166   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54675810

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 0.09
12 0.71
17 0.4
18 0.45
19 0.4
2 -0.68
20 0.45
3 -0.53
4 -0.68
5 -0.53
6 -0.57
7 0.42
8 0.28
9 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
5 1 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0342496200000008

>  <PUBCHEM_MMFF94_ENERGY>
37.2689

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11291672559768573393
12897270 3 18051414272853211532
14128692 85 18272091642632107038
15557651 10 16370447743472535612
16945 1 18270965635287713664
18185500 45 18265895757096860834
21040471 1 18340192017091424793
23552423 10 18336263534738058579
23559900 14 18273213089533433712
241688 4 18410013242969644688
2748010 2 18339921639993630753
29004967 10 15841281453140749784
5084963 1 18340208612575868682
528886 8 18334009471608438256

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.21
1.8
0.9
0.2
0.34
0
-0.21
-0.75
0.21
-0.11
-0.17
-0.04
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
445.619

>  <PUBCHEM_SHAPE_VOLUME>
118.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
