5486185
  -OEChem-03252302063D

 33 37  0     1  0  0  0  0  0999 V2000
   -3.7318    1.1288   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -1.0609    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -1.2205   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    3.6492    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.2077    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    0.7958    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -0.9746   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7938   -0.2187    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6622    0.0525   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.2871   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.0039   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -2.2798    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2195   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    2.4944   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.2848    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    2.4543    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.1856    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1418    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -1.2698   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.2726    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -2.5385   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.5429    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.6737   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.0336   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.1267    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -3.1247    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    3.4332   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -3.0934    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -3.4259   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    3.5112    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -1.6700    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -3.6612   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    0.4847    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 0.08
12 -0.29
13 0.09
14 -0.15
15 -0.07
16 0.08
17 0.4
18 0.09
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.17
30 0.45
31 0.15
32 0.15
33 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.28
8 0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 2 7 8 12 15 rings
6 18 19 20 21 22 23 rings
6 3 11 13 17 18 19 rings
6 9 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0053B66900000001

> <PUBCHEM_MMFF94_ENERGY>
102.892

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17979892945145198330
10411042 1 18410575084689978879
10616163 171 18339924792700534374
10967382 1 18266740362283561950
1100329 8 16537077313507858195
11578080 2 17242153683309461060
12403259 226 18339356367059124688
12506688 2 18341051899492836433
12553582 1 18340479049450140662
13140716 1 18341333284175000633
13544653 18 18334300885281967987
138480 1 14735637350716547149
14178342 30 18193826060336828816
14223421 5 18340201891289653934
14341114 176 18411989043868932955
14787075 74 18187649166925503378
14790565 3 17616822466458396548
14866123 147 17836368142645342467
15042514 8 18194685869222551763
15196674 1 18410855438674450342
15352361 1 18410292514728527931
15475509 84 17987817241078231857
15927050 60 17404305586877444036
16945 1 18267304218538698044
17492 89 18337671897791897626
1813 80 17530688701333261133
19141452 34 18341054030297541211
19591789 44 17256534543707705420
20028762 73 16903283469216367223
20261772 1 18060414737721078134
21267235 1 18410583893799667839
21279426 13 18264201431891708221
21421861 104 18042966458861301842
221490 88 18336270131844852530
23184049 29 18338799996541835830
23557571 272 18128824045067093702
23559900 14 18339354163619342136
2748010 2 18340473521874612501
2871803 45 18334289864221969039
3091708 16 9066276577227002137
335352 9 18338517435492462893
3421961 26 18339363092777242433
34934 24 18410567354012116007
350125 39 18411421730223542016
4214541 1 18338234851749427783
5104073 3 18341328899213793690
7364860 26 18195527214809215273
8809292 202 18335423417850126067
9709674 26 18054509101938879782

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
8.79
3.5
0.63
0.13
1.13
0
-5.34
0.62
0.01
0.11
-0.06
-0.05
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.224

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$