ContaminantDB: Showing structure for CHEM013247: Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

69371
  -OEChem-10091910323D

13 13  0     0  0  0  0  0  0999 V2000
   -2.3873   -0.9940   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.4442    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.0484   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.6446   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    1.5461   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69371

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.57
3 -0.54
4 0.19
5 -0.15
6 0.62
7 -0.15
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010EFB00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3409

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050573936879690220
18185500 45 18263926544561340354
21040471 1 17041762560729823653
23552423 10 18188215303734024398
29004967 10 18263083386736218681

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.48
1.65
0.58
0.18
0.44
0
-1.02
0
-0.09
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.633

> <PUBCHEM_SHAPE_VOLUME>
84.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013247: Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

Structure for CHEM013247: Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-