SynCED: Showing structure for CHEM027868: Resveratrol

5056
  -OEChem-09292107283D

29 30  0     0  0  0  0  0  0999 V2000
   -4.8224   -2.1445   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.5056    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   -0.3509    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -0.2711    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.2498   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.5029    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.4610   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.0218    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.3318   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.1062   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.2474    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.8691    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    1.1669   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    0.1833   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -1.0708    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.9651   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.1538    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5337    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    1.4820   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    1.8779    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -2.3416   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.5982    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.0444   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.3521   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.9437    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    1.6827   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.9624   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    2.4776    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.1720    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 0.03
5 0.03
6 -0.18
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
000013C000000002

> <PUBCHEM_MMFF94_ENERGY>
49.7813

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113896031716294869
10595046 47 18336547204748856716
10616163 171 18410857693622744047
10912923 1 18187081750174218616
11315181 36 18408040727672988104
12107183 9 17759799252045248026
12236239 1 18409449181189197802
12670546 56 18335415789967024908
13167823 11 18409165519488960790
13288520 33 18341894117168454799
13583140 156 17418082209284426814
13675066 3 17918269848838571022
13760787 5 17095249124723655700
14251718 22 18342739650105054114
14508225 48 18268695264937884757
14528608 73 18261398892505705420
15042514 8 18197498635491111215
15196674 1 18409166614594533156
15788980 27 18335706043978006498
17834072 33 18335421296283715062
17844677 252 18343026618123741216
18186145 218 16805322206166835352
18681886 176 18341610452132748818
19489759 90 18273494567887213771
200 152 18409727391310489411
20279233 1 16343705430431037540
20281475 54 18334286548670604050
20300324 65 18411419544512079513
20612939 158 17530970224203523532
20645477 56 18270965648795387073
20645477 70 18113333094637453242
21033648 29 16199857384947021746
21065198 48 18335136479695977490
21267235 1 18408892857669071019
21426921 1 18413951685684466217
21709351 56 18333446543356635732
22646028 1 18408039628187610694
2297311 6 18060430126488230821
2306618 200 18059864952501367041
23402539 116 18411696582276085085
23402655 69 18334859407393002604
23557571 272 18131357405350815725
23559900 14 18341039826382179897
29717793 49 18412825789661128302
300161 21 18334006181674038920
34797466 226 17560250244616058428
3545911 37 18342178834333725489
4214541 1 18410292501738001093
474 4 17387137674840393132
4990 188 18272660034662488046
5104073 3 18407759244269958512
542803 24 18342177765203353900
559249 180 18410570643931067714
573450 72 18410005516323342803
6327066 14 18045495310569268333
67856867 119 18336545040207263020
7495541 125 17775002452889074800
77779 3 18409731759429197536
9709674 26 18409738356367816490
9971528 1 17822009839700627340

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.84
1.74
0.72
5.92
0.27
0
-0.95
-0.25
-2.21
0.02
0.19
0.01
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.628

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM027868: Resveratrol

Structure for CHEM027868: Resveratrol

Structure