NMPC 1004-Emodin (3220)
  -OEChem-12162302173D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.5416    2.6359   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    2.5369    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.8071    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    2.6101    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -1.5356   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.8267    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.5697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.5569    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.8395    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.3126   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.5823    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.5188    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.2740   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.8130   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.2490    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.5439   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.5803   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.8502   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    0.5433   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.6060   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -2.6312   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    1.1321   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.0702   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -1.7715   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -2.4936    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781   -0.9665    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    3.0245    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.8827    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -2.4895   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3220

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.4
11 0.4
12 -0.15
13 0.08
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
135

> <PUBCHEM_CONFORMER_ID>
00000C9400000001

> <PUBCHEM_MMFF94_ENERGY>
62.0452

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338508647424982939
10608611 8 18410571786139043909
10616163 171 18339643330634852415
10967382 1 18266740383848238053
1100329 8 16897082734794048186
11132069 177 18411694374636365176
11471102 20 18410007779702704742
11680986 33 18190747637652328035
11806522 49 18409447020472683247
12032990 46 18410857659162012327
12236239 1 17845939645369966175
12403259 226 18410569587115963756
12403260 363 18410851062081689675
13140716 1 18340205193740125504
13288520 33 18340208492739063374
13862211 1 18410569591453401891
14790565 3 17111296762987747973
15196674 1 18410856559650391045
15230672 131 13290523891980396643
15442244 35 18410855443249050960
15536298 74 18342457071200442104
16945 1 18122063362420793543
17492 89 18338797819010130835
17802600 8 18410853265410488003
17804303 29 18411704270246322292
19591789 44 18410855460165468327
200 152 18202557398179280327
20028762 73 18201715206337847991
20510252 161 18343865519562329049
21267235 1 18410864260521906767
21501502 16 18410579478446563561
221490 88 18336271231535737466
2334 1 18410855490198383013
23366157 5 18041278872370242652
23402539 116 18342449327037154862
23463225 33 18409449184888170092
23559900 14 18413101767127451776
238 59 15587627049950036645
2748010 2 18410572885639907948
2871803 45 18334850632722179807
3286 77 18335137596455929558
335352 9 18194402195180543812
350125 39 18410578383251099545
4214541 1 18410573946607723137
474 4 17241616202886910844
5104073 3 18411699880784523881
69090 78 18342454884814519407
7364860 26 18341331210143776312
8809292 202 18333455347797148515
9709674 26 18411425015810421374
9981440 41 17470727071495432648

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
7.97
2.76
0.59
0.69
0.77
0
-2.38
0
-0.07
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.007

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
