ContaminantDB: Showing structure for CHEM012253: Trifluoroacetic anhydride

86965
  -OEChem-10091910203D

23 23  0     0  0  0  0  0  0999 V2000
    4.7767    0.0350   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -0.0390    1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0093   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.0110   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.0064   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.0062   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.2036   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2121   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.2081    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.2075    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.0026    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.0155    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.8522   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.9008   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.8549    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.9212   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.8742   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -2.1500   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    2.1618   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -2.1502    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.1462    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.0060    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.0387    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
14
16
2
13
5
21
3
17
8
18
9
10
6
12
19
7
11
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
12 0.66
15 0.36
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.9
4 0.41
5 -0.14
6 0.33
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000153B500000001

> <PUBCHEM_MMFF94_ENERGY>
21.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10881405352726173785
12251169 10 18408888446800734381
12932764 1 17603298259030408052
13024252 1 14562530674579666437
13897977 58 18410582820110565620
15219456 202 17845947225079707391
15375462 189 17530681009389809360
18186145 218 15410897370681428724
200 152 15936406762537931439
20279233 1 17775573026230150423
20432913 95 16081089272838751896
20645464 45 17775573035184023255
20645477 70 15358241728720546762
20671657 53 12612752406639655494
20871999 31 8646493981935772739
21119208 17 11312057638539025000
21650355 55 18337956791867563073
22485316 2 16153423952222623432
22926399 37 14620792691580807587
23402539 116 18272646866646186559
23403322 49 12973877100687925424
23500284 214 17845945022172993009
42 15 18410013204626227166
90316 7 18114745941045740581
93112 12 9151167649577689982

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
8.32
1.12
1
7.4
0
0.1
0.03
2.2
-1.28
0.02
0.48
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.061

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012253: Trifluoroacetic anhydride

Structure for CHEM012253: Trifluoroacetic anhydride