Showing structure for FDB010528 (Dehydrozingerone)

59039607
  -OEChem-09042104453D

26 26  0     0  0  0  0  0  0999 V2000
   -1.9982    1.8510    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.2222   -0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.2123   -1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.9806    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.5780    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.3187    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -2.0206    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -0.4621   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.7614   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.2503    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.7009    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.2681   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    2.8559    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.3140   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.0901    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -3.0385    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -2.5810   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -1.9620    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.9237    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    3.8054    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    2.9750    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    2.6774    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -1.0585   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.0734   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.2926   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    1.3606    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59039607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
3
10
5
4
12
11
14
2
15
13
7
6
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.49
13 0.28
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0384DF7700000001

> <PUBCHEM_MMFF94_ENERGY>
48.6698

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18051693544722812931
11206711 2 18200298949476710813
12423570 1 12860747765190208243
12491281 212 18261966167232535808
15490181 8 18192998123264406787
15775835 57 18040715891797753374
16945 1 18413666920008666915
17134986 127 17835812893167921165
17357990 137 18119253857151426192
17775402 16 18335695100253864133
19765921 60 17604418721213196442
19837323 101 18268449982568830666
20653085 51 18266192638174055338
20871999 31 18197771305436374487
22802520 49 18058471840608377294
228727 97 18409452500544932889
23402539 116 18271798047183775934
23552423 10 18121776132441523251
23557571 272 18056766648529329630
23559900 14 18341611586073024416
353137 74 18335702762380483617
526903 126 18120378910913340176
537710 114 18335415790288609405
53812653 8 18410857637987849811
63268167 104 17749103387898705342
6992083 37 17543055789174254938

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.06
2.37
1.02
2.39
1.25
-0.05
1.01
-1.49
-1.03
0.52
0.34
0
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.689

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI