442508
  -OEChem-10012102403D

 31 32  0     0  0  0  0  0  0999 V2000
    2.3276   -2.3944   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    2.3946   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.0002   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.0000   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -0.0002   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    1.2080   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.2080   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.2079   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.2080   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.0001   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    0.0000    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.0004   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.0000    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -0.0002   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -0.0001    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -2.9588    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    2.9590    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.1554   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -2.1554   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.0001    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.0005   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.0001    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.0002   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    0.0000    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.9210   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -3.1759    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -2.2822    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -3.8954    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    2.2708    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    3.2063    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    3.8789    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  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 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.53
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006C08C00000001

> <PUBCHEM_MMFF94_ENERGY>
72.9511

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410295817494821884
11615757 297 18343869922241098847
12236239 1 17703793613482781285
12553582 1 18196095434635164206
12644460 14 18408887330304455338
12707595 3 18263085413840021527
13134695 92 18337102354962528014
13140716 1 18266457796870422554
13296908 3 17749394732858150019
13533116 47 18336272275888062899
15219456 202 18113620105731569069
15442244 35 18196376909727484073
16945 1 18410856564203769342
1813 80 17914910733526286822
18186145 218 18270971261573935469
19049666 15 17895470311384888005
19784866 34 18127690645731224913
200 152 18272084994544803479
20279233 1 17821451261733580643
204376 136 18122061167819495592
20645477 70 18335978667212327839
21041028 32 18195533579860875984
21065201 7 16515685520657973643
21524375 3 17984980646753769012
21639500 275 18340762727966353837
22096605 113 18339355370399774285
2255824 54 18342741823152933654
22854114 111 18341335582045969677
22943178 12 17894632552518286443
2334 1 17978512267197269420
23419403 2 17681515240187739884
23526113 38 17386300804387969528
23557571 272 17167863071824566933
23558518 356 17546155768231243172
23559900 14 17167860824829021351
2748010 2 18048890872630440038
3091708 16 9399573719198534328
31174 14 18335986393467661239
458136 41 18263095459958054372
474 4 18199181974158936368
5104073 3 18410017624606219195
58807428 26 18194945552252822736
6049 1 17822294544239251029
633830 44 17986406674348206989
7364860 26 18413669110821451518
7615 1 17847058861837938129
77492 1 17775850112277674991
81228 2 17257090368542452186
84936 182 17988077923416667992
9981440 41 16336646811053509176

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.62
2.55
1.11
6.24
0
-0.16
0
-0.47
-4.73
-0.75
0.79
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.613

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$