6427076
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.3122   -1.3177    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -0.6136   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.7576    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1050   -0.7468    1.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    0.9683   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9662    1.5578    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.0583   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.2390    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.3776   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.4349   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    1.3625   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.9750   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.0236    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.0970    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.7051    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.6206    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.4999    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    1.5359   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    1.3960    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3129    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    2.3243   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.4675   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.6064   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -2.0622   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.5303   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -0.7399   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427076

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.28
12 0.14
2 -0.57
20 0.15
4 0.42
5 0.06
7 0.14
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 5 9 rings
6 3 4 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
006211C400000008

>  <PUBCHEM_MMFF94_ENERGY>
15.4561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17839193912961251585
11206711 2 18408882914988339205
12423570 1 12772456414380647146
12897270 3 18114739429790319407
13024252 1 14852471903097208744
14120999 15 18040996232650130628
14128692 85 18342738524359405405
14817 1 16028987067315180153
15557651 10 15502091968510701695
15775835 57 18115876200143467229
16945 1 18260546735937991258
18185500 45 18264206920015854409
20653085 51 16878230882054596805
21061003 4 13973966476270189186
23419403 2 17403675325700791656
23552423 10 18408320003737096171
23559900 14 17845367748878205138
241688 4 18188484666576042736
2748010 2 16970543902843558841
29004967 10 14476965579392695994
5084963 1 18261110789893186317
528886 8 17967535627441730753
63268167 104 18040716905257151544

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.69
1.63
1.21
0.6
0.25
0.14
-1.16
1.5
0.14
-0.08
-0.02
0.23
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.285

>  <PUBCHEM_SHAPE_VOLUME>
134.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
