ContaminantDB: Showing structure for CHEM007903: alpha, alpha-Dibromo-m-xylene

69373
  -OEChem-10091909173D

18 18  0     0  0  0  0  0  0999 V2000
   -3.0622    1.6465    0.8430 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.6464    0.8429 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.1075   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1075   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.5227   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.3677    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.3677    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.9978    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.5664   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5662   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5058   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.8690    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.8690    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9787    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.1508   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    1.2373   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.2370   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.1511   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69373

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 0.37
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.23
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
6 3 4 5 6 7 8 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>
00010EFD00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0354

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13839132 238 18342740770949262524
14390081 3 18271804644090258805
15775835 57 18271252599438805169
16945 1 17748826319199770414
17357990 137 17270893727685602465
20510252 161 18050287260665942408
20645464 45 18268991050149110444
20653085 51 17632026281413221453
21040471 1 18260269672061700078
21061003 4 17611454238379475938
21524375 3 18411696577944038476
23211744 41 18129106786932711942
23500284 214 18342180007013129176
2748010 2 18260554415392712311
305870 269 18336257947112252696
81228 2 17972888239008753947

> <PUBCHEM_SHAPE_MULTIPOLES>
217.68
4.66
2.12
1
0
0.23
-0.04
-3.76
-0.7
0
-0.78
0
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.615

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007903: alpha, alpha-Dibromo-m-xylene

Structure for CHEM007903: alpha, alpha-Dibromo-m-xylene