82755
  -OEChem-09032121073D

 21 21  0     0  0  0  0  0  0999 V2000
    2.9152    1.1206    0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    2.0058   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.3461    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.3864   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.4050   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.8116   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -1.5665   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.1643    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.8294   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.5486    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.3506    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.3605   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -1.3648   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.7355   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -2.5059   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.2073    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.9103    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.4750    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    1.7780    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.8328    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.2502    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82755

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 0.08
14 0.15
15 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
21 0.45
3 -0.53
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
6 4 6 7 9 10 11 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>
18

> <PUBCHEM_CONFORMER_ID>
0001434300000002

> <PUBCHEM_MMFF94_ENERGY>
22.5727

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334860540731540803
12932764 1 18202285788368149166
14325111 11 18337111164014285438
15310529 11 15123519068559459991
16945 1 18335428984053849759
20645464 45 18273495667562495254
20871998 184 18270969071204048015
21028194 46 18342741784540302422
21040471 1 18190751838056412582
23211744 41 18273216365543967422
23552423 10 17536045697982395302
2748010 2 18118695309513356423
369184 2 18342734130776822550
5084963 1 18340222803242870646
53812653 166 18268149764365519593
6333449 129 18410853218371680165

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.39
1.62
0.81
1.56
0.17
0
0.59
1.04
-0.66
0.02
0.36
0.05
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.959

> <PUBCHEM_SHAPE_VOLUME>
120.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$