ContaminantDB: Showing structure for CHEM010720: Silane, trimethoxy(2-methylpropyl)-

87622
  -OEChem-10101916243D

29 28  0     0  0  0  0  0  0999 V2000
    0.6724   -0.1224   -0.0043 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.4095    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    1.4144   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.2501   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.0540   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.2830    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.3229   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.1507    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.4221    2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    1.7446   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -2.6342   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.8168   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -1.2824    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    0.4247    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.1105   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.5920   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.3359   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.6164    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1303    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -0.0243    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.2902    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    1.4767    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.1244    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.7837   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.1128   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.6636   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -2.8857   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.9414   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -3.1960   -1.8589 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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  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>
87622

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
10 0.28
11 0.28
2 -0.58
3 -0.58
4 -0.58
6 -0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 5 7 8 hydrophobe

> <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>
0001564600000001

> <PUBCHEM_MMFF94_ENERGY>
17.6243

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12092790295262617310
12932764 1 17203336581080188337
13898156 1 17759215776738517590
14344429 50 17458347398993604833
14648413 74 18190760638787455901
14817 1 13427437505676635102
15775835 57 18045231680279046444
16945 1 17967799570330154291
170605 34 17969238891365350837
20082192 1 18262247624966210273
20653091 64 17168141226116688128
21061003 4 16983476972858881258
21524375 3 17754190978203098932
21930827 45 17485931036194019734
23211744 41 17535498098326738900
23235687 12 18335140895217639891
3248919 1 18410858746532517393
5084963 1 18342461434655236203
528862 383 17241316005762667192
68250623 7 17825401931576871866
68419 9 17759784237166563230
76951 1 17202783547910834782
81228 2 16401143608454889206

> <PUBCHEM_SHAPE_MULTIPOLES>
226.98
3.96
1.98
1.72
3.66
0.86
0.79
-0.98
0.87
-0.97
-1.25
-1.29
-0.13
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.538

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010720: Silane, trimethoxy(2-methylpropyl)-

Structure for CHEM010720: Silane, trimethoxy(2-methylpropyl)-