Showing structure for FDB029743 ((Z)-oak-lactone)

41285
  -OEChem-10201916033D

27 27  0     1  0  0  0  0  0999 V2000
    0.7301   -0.9614    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -2.2565   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.4327    0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603    1.1394    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8236    0.6313   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1509   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.0926    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    2.5365   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.1626   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.1364   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.5540   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    0.7103    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.2011    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.2568   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.6984   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.2039   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.2703   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.1689    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.2653    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.5334   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    3.1888    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    2.9778   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.2418   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    1.2104   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -0.1730    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -1.6351    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   -0.3779   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41285

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
4
10
2
9
12
5
8
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000A14500000001

> <PUBCHEM_MMFF94_ENERGY>
8.3444

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267019634237747756
12897270 3 18335422404274676437
12932764 1 17418085564334483777
15477762 27 18412262826485298479
16945 1 18339092561234913488
170605 34 18115582793879528993
18186145 218 17822285756994593477
20201158 50 18408041818594661971
20645477 70 18411410714276025799
20671657 53 18340210665554671743
20708731 107 18410296925496222420
20820808 20 18198343063935138016
20871998 22 18198622129667070046
21499 59 18122057877848140829
21524375 3 17756700098224074144
23402655 69 18411133641508742781
3060560 45 18338519762953300324
522135 26 18413388735662310791
581208 293 18339917233747484137
7364860 26 18342173396968607704

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.75
1.96
0.8
8.67
0.16
-0.02
-1.03
0.86
-2.24
0.2
-0.05
0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.815

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI