Showing structure for FDB001823 (Methyl ferulate)

16830
  -OEChem-10012102153D

27 27  0     0  0  0  0  0  0999 V2000
   -2.8653    1.7641   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -0.4690    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    1.0957    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -1.1934   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.7771   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.5592   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    0.4514   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -1.8975    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -0.5614    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.7897    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -0.8898   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.1413    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    2.6184    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.1040   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.0519    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    1.3416   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.8630    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -2.6705    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -1.8995   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.1661    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.8829    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    2.1373    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    3.5340    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.3420    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    0.6674   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.4347    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    2.0713    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  3  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16830

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.71
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 -0.43
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000041BE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5041

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113893840850411885
10608611 8 18412543202235010036
11132069 177 18040434378118981284
12107183 9 17902784159875244050
12173636 292 18410853265442403278
12346645 44 18335136466631909491
12390115 104 18200048239393368409
13081056 2 18413672413556376142
13897977 58 18335142028598467141
14123255 52 18050005498164358089
14325111 11 18409446964558987086
15042514 8 18191593149605552307
15196674 1 18411136901140961344
15219456 202 18272094833561057006
1741750 31 18340205185170912969
17834072 32 18265615385990561821
18186145 218 18336828563830002828
18522853 276 18335421295956836372
20300324 65 18271801333213539359
20510252 161 18413390917152354025
20645477 56 18410293627019244256
20645477 70 17275115994502907958
22182937 141 18270971141599863401
2306618 200 18201728366048070715
23402539 116 18411129273500733111
23557571 272 18271255979757181484
23559900 14 18127971911103824966
245318 6 16521045880562959868
27216 239 18334584512253669617
3545911 37 18411139160636403614
4214541 1 18409729547863996436
474 4 17024034942193780964
5104073 3 18335138653260594962
573450 72 18187912989792291330
77779 3 18409730664703303406
9709674 26 18411705387323597358

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.55
2.13
0.66
11.73
0.8
0.01
3.24
0.42
-1.99
0.29
-0.14
0.07
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.708

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI