ContaminantDB: Showing structure for CHEM011994: Silane, triethoxyfluoro-

2776872
  -OEChem-10091910183D

26 25  0     0  0  0  0  0  0999 V2000
   -0.0091    0.4018   -0.3717 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.1134   -1.8065 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2483   -0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    0.8991    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.8764    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -2.1190    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.6629   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.6189   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -3.5520    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    1.2044    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.1425    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -1.9383    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.9597    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.4126   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.1666   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.1209   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.4594   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -4.2514    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -3.7586   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -3.7370   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    1.0395    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.2776    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.7207    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.9607    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.6601    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.2181    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2776872

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
19
32
34
3
35
30
29
37
36
31
2
27
16
12
39
17
15
14
26
22
13
25
28
18
11
24
8
10
33
7
38
5
9
23
20
21
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.3
2 -0.41
3 -0.58
4 -0.58
5 -0.58
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
002A5F2800000001

> <PUBCHEM_MMFF94_ENERGY>
3.7288

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338518525744132286
100427 49 17187826642225306518
10219947 1 18113903745108384133
12423570 1 8428593784843524399
14817 1 15607096037670051734
15502708 68 18337389327323388475
170605 34 17846503591038329897
18380122 1 17896318021864969661
19021347 4 18411420652218431875
201361 129 18128265475796094393
20645477 70 18193554459832679823
20653085 51 16486690389278693888
20711985 344 17544508664788465030
21061003 4 17689990137832793322
21524375 3 18131064935252753985
305870 269 18340488846549961689
3250762 1 17540244354911170437
528862 383 18263352595323424210
7364860 26 18125445198479716123
76951 1 17766880175616044574
81228 2 17903908199581309466
81539 233 18335983065052675093

> <PUBCHEM_SHAPE_MULTIPOLES>
219.71
4.79
2.89
1.06
0.17
4.53
-0.31
-4.19
1.91
-0.14
0.25
0.01
-0.33
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.885

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011994: Silane, triethoxyfluoro-

Structure for CHEM011994: Silane, triethoxyfluoro-