5280371
  -OEChem-09042100593D

 21 23  0     0  0  0  0  0  0999 V2000
    2.8452   -1.5863   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.2720    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.6436   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -1.0168   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.4386   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    1.2845   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -0.6809    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.5521    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.6265   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.5267    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.6301    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.9568    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.5069    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.6291    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.5626   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    2.6075    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.9939    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    1.5640    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    3.0828   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280371

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.45
3 -0.53
4 -0.57
6 0.03
7 0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
5 1 5 7 11 13 rings
6 2 6 9 12 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0050927300000001

> <PUBCHEM_MMFF94_ENERGY>
40.6477

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851044965481288
10967382 1 18338799038642692422
11132069 177 18338793425241872912
11471102 20 18410287038760984415
11543360 7 15791744034677550791
11769659 78 18410569565730466787
11806522 49 18337951289687604207
12032990 46 18411986823470996214
12382932 28 18269274560465708784
13140716 1 17978506760711761490
13221675 6 18410574002510895759
14115302 16 17677061234068103775
14144814 61 18411136922262227195
14325111 11 18410856533912274752
15196674 1 18410575067488510468
15375462 189 18187931620874929843
15442244 35 18339362942237154600
15536298 74 18271806856393938176
16945 1 18338799034400524614
18522853 276 18413106164825497961
193761 8 17834114525839041990
200 152 18131340922025709877
20201158 50 18408886239203543755
20510252 161 18272933786707946841
20559304 39 18410295856107478796
21267235 1 18410865347227688974
21501502 16 18410015407517091121
21501925 9 18409721868182825058
221490 88 18191593157973401587
2334 1 18410855425905677422
23402539 116 18270951376022879190
23402655 69 18340757145020650253
23463225 33 18336828598126502438
23559900 14 18269270163368717806
2748010 2 18339922602161172756
2871803 45 18334288760758200463
3312278 4 18339643321870786113
335352 9 17906453225433635612
5104073 3 18411136913651174953
528886 8 18339355275773220346
53812653 166 18271238421825373888
7364860 26 18269836595807783032
8809292 202 18187651353021912731
9709674 26 18411143523632839966

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.12
1.96
0.59
1.16
0.66
0
-1.56
0
-0.05
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.104

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$