NMPC 016-(+)-epicatechin (182232)
  -OEChem-10062318493D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4549   -0.7564   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.3181    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    2.1447   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5783   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.8216   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9645    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.6128    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3709    0.3867   -0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4883    1.9919    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.7698   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5126   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0278   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.9117   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.6360   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.5945   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.8691    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.2103   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.4836   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.2637   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.1995    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -0.6331    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    2.4622    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.6047   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    2.6666    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.5092   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -2.6308   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    1.2950   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1243    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.3161    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.0842   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.8975    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.8424   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -2.2885   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.4153   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -0.4815   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
3
8
9
5
4
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
90

> <PUBCHEM_CONFORMER_ID>
0002C7D800000002

> <PUBCHEM_MMFF94_ENERGY>
60.5497

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335413586570252685
11471102 20 18412824707334682972
11796584 16 17895189978701076218
12236239 1 17060345145269141523
12403259 415 18113052727772321861
12596602 18 16200424801571841906
12916748 109 16950284031307768921
13073987 5 18342463646974935145
13134695 92 18060134370867061193
13140716 1 17840300352962197944
13533116 47 18273217512300144571
13544592 145 18113901545968915083
13544653 18 18272089374741649276
13760787 5 18131632287700316285
13955234 65 18342734157163753360
14341114 176 18408611374656092857
14386348 63 18261112993142908875
14573314 32 18114179735511675573
14866123 147 17690845557852374704
15188451 53 15122926479611625813
15196674 1 18410576167132156469
15219456 202 18333730247315857965
15375358 24 18260545649327102539
15375462 189 17917711331233402920
15788980 27 18411414016593861671
15961568 22 16805890718419937036
17349148 13 16630527366789912725
17844677 252 18408610244768750173
17980427 23 13686004428595960609
1813 80 17846232024524765236
18186145 218 17821728308118883208
18222031 100 16343698841719401972
193927 3 18201166434149805670
200 152 18202282476626376459
20645477 70 18412546500722797550
21033648 29 18334845152481326489
21033650 10 16371290991967043124
21065201 7 17385439925443517963
21267235 1 18342185440558052718
21279426 13 18263078829955369741
221357 26 18408598159216004477
221490 88 18262808491623272018
2215653 11 18335132077744837591
22393880 68 17967529043309996891
23175994 123 18411985758598753089
23402539 116 12607402183364806665
23557571 272 17603581949894037813
23559900 14 18259982656798502598
239999 70 18261111877058222802
26918003 58 18408601453049589074
2871803 45 18334576798513400650
3004659 81 17968377858266293946
312423 11 18130241354378898272
314194 84 18131066043554822047
33824 294 18410011057390408082
345986 75 17703227304659557682
34797466 226 17168437042041701167
4214541 1 18260829280889137765
46194498 28 17750237065991613813
465052 167 18272940422554004726
4990 188 17822007618511288961
5104073 3 18341048527780135304
5281201 14 18113339721233602757
5283173 99 18187921716839204749
542803 24 16988850501036967793
633830 44 16081372981103387501
9709674 26 18115312301123735715

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
0.13
3.26
-1.59
-2.45
0.12
0.98
-0.17
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.504

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
