ContaminantDB: Showing structure for CHEM044811: 4-phenylbut-1-ene

13033
  -OEChem-10101915583D

22 22  0     0  0  0  0  0  0999 V2000
    0.9902    0.1664    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.0628    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    0.1605   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    1.2187    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.1899    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.3636   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.1219   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -1.2868   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.1308   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -0.4863   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    1.0808    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -0.6563    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -0.7771   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.9681   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    2.2005    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -2.0980    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    1.2678    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    2.0218   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.2622   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -0.2063   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -0.2778    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -1.3979   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
3 0.14
4 -0.15
5 -0.15
6 -0.29
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000032E900000002

> <PUBCHEM_MMFF94_ENERGY>
18.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15985386681139927864
12032990 46 18266461082499681595
12716758 59 18410569621501660459
12897270 3 18410853282616691992
12932764 1 17676195879894057712
13024252 1 17530686519922326003
14325111 11 18410012135115871984
14911166 2 18410562999321499021
14993402 34 17821441370175783463
15775835 57 17895192156043467677
18186145 218 17022901285311977908
20201158 50 17989210334730833590
20279233 1 17703793617667089390
20645476 183 17749101206097913267
20711985 327 14045740439479285968
21061003 4 16988849405535438602
21119208 17 18113898256118645686
22485316 2 17346876758586309110
23402539 116 18342167843560096013
23552423 10 18115865381168165289
23559900 14 18343578522122475032
528716 315 18260833721378932450
57812782 119 18201718453432180660
6333449 129 18341894086744890085
93112 12 18408605881324304116

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.64
1.24
0.74
6.84
0.07
-0.03
0.54
1.22
-0.89
0.01
0.06
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.702

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044811: 4-phenylbut-1-ene

Structure for CHEM044811: 4-phenylbut-1-ene