ContaminantDB: Showing structure for CHEM005347: CIS-DIHYDROCARVONE

24473
  -OEChem-09042107213D

27 27  0     1  0  0  0  0  0999 V2000
   -2.0417    1.8642   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.0462   -0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3637   -1.4382    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.4824    0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1183   -1.5429   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.0448    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.8962    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0481    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.5609   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.3137   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -0.0963    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.1033   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -1.6671    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.2069   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.6476    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -1.4357   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.5441   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    2.0359    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.0123    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.1743    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.3576   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.5534    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.4854   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.2646   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.3698   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.0250    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -0.2889    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
24473

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
19
27
10
25
29
11
26
24
28
20
12
21
6
15
22
2
16
3
1
17
23
13
18
9
5
8
7
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00005F9900000004

> <PUBCHEM_MMFF94_ENERGY>
15.4433

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343577473232621953
11132069 177 18130783503462904731
11206711 2 18411414008104303373
12032990 46 18269000945717285359
12716758 59 18272090457205315554
12897270 3 18411420622105785189
12932764 1 17918272047819719534
13380535 21 18126299544826324457
13538477 17 18041840739527623330
14325111 11 18410576145804928620
14993402 34 18114188557284804870
15310529 11 17095517422192088766
15775835 57 18187653474661715252
16945 1 18411697716205486211
20645464 45 17775273985169527874
20645476 183 17749959980239513614
20871998 184 18201162173283863127
21040471 1 18340485547919833890
21501502 16 18194402195512891763
23235685 24 18413109463286489199
23402655 69 18197199379676427405
23552423 10 18189056382652823058
23559900 14 18131074780536043510
2748010 2 18196658389041197751
3248919 1 17675923192446626722
369184 2 18060411421937298826
5084963 1 18131079237641178906
53812653 8 18334018310735509894
8030462 33 18040718082299639328

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5
1.49
0.93
0.78
0.12
0.07
0.08
-0.31
-0.88
-0.09
0.78
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.799

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005347: CIS-DIHYDROCARVONE

Structure for CHEM005347: CIS-DIHYDROCARVONE