ContaminantDB: Showing structure for CHEM011794: Oxirane, 2,2-bis(trifluoromethyl)-

11469419
  -OEChem-10091910173D

13 13  0     0  0  0  0  0  0999 V2000
    1.7805   -0.5009    1.2468 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.5134   -0.5542 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.3561   -0.7239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.3496   -0.7254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.5169   -0.5525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.5040    1.2468 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    1.6387   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.4616    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    1.8406    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.3025    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.3090    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    2.2086    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    2.2178    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11469419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.34
10 1.12
11 1.12
12 0.1
13 0.1
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.3
8 -0.04
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00AF026B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8104

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7943758892868628577
16945 1 18343865519477750705
18185500 45 18341617061159197286
21040471 1 17403456273863078752
21922407 69 15194984064357998406
241688 4 16895389486823794123
24536 1 18192153689812340086
29004967 10 18261968417373425312

> <PUBCHEM_SHAPE_MULTIPOLES>
176.86
2.27
1.6
0.99
0.01
0.37
0.2
-0.47
-0.02
0
-0.1
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.212

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011794: Oxirane, 2,2-bis(trifluoromethyl)-

Structure for CHEM011794: Oxirane, 2,2-bis(trifluoromethyl)-