ContaminantDB: Showing structure for CHEM010505: Methanaminium, N-[(dimethylamino)fluoromethylene]-N-methyl-, hexafluorophosphate(1-) (1:1)

151091
  -OEChem-10091910043D

16 17  0     0  0  0  0  0  0999 V2000
   -1.7509   -1.1706    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    1.0931   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -1.1945   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.6548   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.6830   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.0036    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.0372    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.2149    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.1626   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.0022   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    2.1664    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.1478   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    2.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.0460   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -1.2425   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151091

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.71
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.27
2 -0.23
3 -0.62
4 0.57
5 -0.42
6 0.05
7 0.46
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
3 1 2 7 cation
5 1 2 4 5 7 rings
6 3 6 8 9 10 11 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00024E3300000001

> <PUBCHEM_MMFF94_ENERGY>
19.6902

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409443691593804733
12897270 3 18410856593999547460
12932764 1 17632292423319606225
14144814 61 18411419496771658161
14325111 11 18410856589746901568
14390081 3 18413387661213858417
15775835 57 18271249420867282068
16945 1 18410856551234516772
17844478 74 17968106304373756801
19973954 147 18410295813036557929
20201158 50 18410292493058402218
20645477 70 18410569548893904983
20871998 184 18129949021588207415
20871998 22 18054228722595645190
21040471 1 18266460000215083808
23402655 69 18341602690773807117
23552423 10 18333450966824764454
2748010 2 18409730676981401070
3248919 1 17676208012912684392
369184 2 18412262843907604809
5084963 1 18413108389608059744
528886 8 18411132541653996160

> <PUBCHEM_SHAPE_MULTIPOLES>
201.47
4.92
1.39
0.58
1.31
0
0
-0.11
0
-0.32
0
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.781

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010505: Methanaminium, N-[(dimethylamino)fluoromethylene]-N-methyl-, hexafluorophosphate(1-) (1:1)

Structure for CHEM010505: Methanaminium, N-[(dimethylamino)fluoromethylene]-N-methyl-, hexafluorophosphate(1-) (1:1)