NMPC 1002-Ellagic acid (5281855)
  -OEChem-12162302163D

 28 31  0     0  0  0  0  0  0999 V2000
   -0.9834    2.3204    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -2.3204   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    2.0000   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -1.9999   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.5413   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.5412   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    3.6989    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.6989    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.0912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.3664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.3665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.0223    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.0223   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.8971   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.5136   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.5620    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -2.5620   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.3807   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.3807   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.5040   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    2.5006   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.7079   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.7710    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.4916   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.2586   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281855

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.09
13 0.08
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.63
2 -0.23
20 0.63
21 0.08
22 0.08
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.53
6 -0.53
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
127

> <PUBCHEM_CONFORMER_ID>
0050983F00000001

> <PUBCHEM_MMFF94_ENERGY>
83.453

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459793572188430
10693767 8 18129923612725384143
10967382 1 18410855485929659558
1100329 8 18266740370836553913
11578080 2 17172887934126243308
11680986 33 18050285074480206737
12011746 2 18410856585409593734
12403259 226 18408318913089800565
12553582 1 18339071687841404996
12838862 33 18338778104988357700
13132413 78 18412826893093384548
13140716 1 18266741277074653560
138480 1 17618222802180390063
14178342 30 18051958514340541928
14223421 5 17978230783187577451
14790565 3 18338811025955327784
15196674 1 18410855417178488837
15442244 35 18411418401518113280
15536298 74 18342738494590156854
16945 1 18194402427103346694
193761 8 17834114521338216455
19591789 44 18338516343911392783
20028762 73 18129663144581683663
20510252 161 18271243820383026152
20739085 24 18120684368829280401
20905425 154 17837492955577786774
21267235 1 18410583897983670446
21421861 104 17612034776423999681
21501502 16 17906171007285138118
221490 88 18191592058482580531
2334 1 18410575084663078919
23366157 5 17681826646718449388
23402539 116 18343011190643119798
23419403 2 16112811394301427729
23463225 33 18408886222107888628
23559900 14 18342740741686448628
238 59 17829001573742750197
2748010 2 18410855434358358103
335352 9 18338797917629841837
34934 24 18410004408174469792
350125 39 18410016576428917985
5104073 3 18410855417178489808
589210 1 17906171011569549321
7364860 26 18196934589640235480
7832392 63 18267864067800031682
9709674 26 18268996547480961350

> <PUBCHEM_SHAPE_MULTIPOLES>
405.8
6.71
3.56
0.58
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.662

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
