ContaminantDB: Showing structure for CHEM010846: Triethoxy(methyl)silane

16241
  -OEChem-10091910083D

29 28  0     0  0  0  0  0  0999 V2000
    0.1603    0.0017    0.5773 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.2829    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -1.2528   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.5170   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.5610    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.8768   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.8471    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -0.3904   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.0003   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -2.9446   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.3172   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.4469    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.2311    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.8101    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.2835   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.1350   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.2812    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.0991    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.7439    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.2544   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    3.4817   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.6218    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    3.7544    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -3.4260   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -2.5408   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -3.7039   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.3546   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.6868   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.1883   -0.3176 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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16241

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
14
15
7
9
16
8
13
10
11
4
3
6
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
2 -0.58
3 -0.58
4 -0.58
5 -0.08
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>
00003F7100000002

> <PUBCHEM_MMFF94_ENERGY>
4.6212

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17760367686608608893
10756046 70 17536572033556227242
12138202 97 18341058397878374396
13380536 261 17896861300715129722
13898156 1 17751611330697702682
14817 1 12884623913537791131
15502708 8 18412826901714675437
17041 50 17977928409480844727
20653085 51 18117574945930114792
20711985 344 18337940285839071003
21524375 3 17970353607267317700
22713019 5 18336818805548573591
228727 97 17750224958288732970
23211744 41 17463718405768510985
23418878 81 17690564087202305587
23419403 2 17130974520509437810
298252 57 18191309264882435816
3060560 45 17832135031136420101
53812653 217 18335704927054524554
59915604 170 17537437697236566876
68419 9 17970599974980365002
76951 1 16956721817405615427
81228 2 18337104678460850265

> <PUBCHEM_SHAPE_MULTIPOLES>
226.98
4.17
3.16
1.44
4.47
0.23
1
0.56
-2.07
-4.46
-1.17
0.31
-0.41
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.279

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010846: Triethoxy(methyl)silane

Structure for CHEM010846: Triethoxy(methyl)silane