6755
  -OEChem-05191304353D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.1801    2.9971    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -2.3574    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.5381   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    0.6692   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -0.7094    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    1.6425   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.1766    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.0815   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.6496    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.2690   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.1568   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.1457   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -1.2170    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.1378   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -2.7165    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    1.9884   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.4838   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.9415    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    3.4966    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6755

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 0.56
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.57
3 -0.57
4 0.03
5 0.09
6 0.05
7 0.48
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001A6300000001

> <PUBCHEM_MMFF94_ENERGY>
31.543

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797934830835590
11206711 2 18265054626348473564
12032990 46 18410019840007976963
12382932 28 18339637949045910674
12524768 44 18342462542677813798
13380535 76 17689428287533294509
16945 1 18410575054904321418
17844478 74 17968105217757294595
193761 8 17618222153370744355
19973954 147 18194966244935554452
20510252 161 18271523079182972912
20588541 1 18411984688650645490
20871998 184 18201154343331278439
21501502 16 18267026059550721664
2334 1 18050286165517931298
23402539 116 18271230660524090415
23463225 33 18409167709937820170
23552423 10 18260551168676608494
23559900 14 18271245994633483942
241688 4 18410573959397647385
2748010 2 18338516322563014077
2897 32 18264209101980611862
5084963 1 18058444296872091274
528886 8 18339637944729954634
66348 1 18339361967189849050
7364860 26 17981327007994977449

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.96
2.45
0.59
0.45
0.71
0
-0.83
0
-0.5
0.01
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.448

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$