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Showing structure for CHEM011698: Hexyltrimethoxysilane
76478 -OEChem-10091910153D 35 34 0 0 0 0 0 0 0999 V2000 1.8792 0.0019 -0.0568 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 -1.3612 -1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 1.3680 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -0.0425 1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.0633 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.0288 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 0.0226 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 0.0275 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -0.0403 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -0.0079 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -2.6504 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 2.6542 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -0.0640 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 0.9701 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -0.7909 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 0.8890 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 -0.8645 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 0.8968 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -0.8680 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -0.8289 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 0.9340 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -0.9584 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 0.8034 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 0.9151 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 -0.0583 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 -0.8564 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.8204 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -2.7972 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -3.3943 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 2.7635 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 2.8576 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 3.3989 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 0.8390 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -0.9570 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.0927 1.5684 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 7 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 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 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76478 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 46 55 7 34 32 51 54 31 9 40 39 19 41 14 22 33 48 56 17 25 20 52 50 21 58 3 30 57 16 5 49 43 2 6 44 35 53 26 28 12 47 27 8 15 13 11 38 24 4 45 37 10 36 29 18 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 0.97 11 0.28 12 0.28 13 0.28 2 -0.58 3 -0.58 4 -0.58 7 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 10 hydrophobe 4 5 6 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00012ABE00000001 > <PUBCHEM_MMFF94_ENERGY> 9.0637 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410291407111885618 12346645 6 18409733997175997084 13836976 161 18272089417717871735 13922767 16 18113335323202902552 14115302 16 17988645237114286070 14123238 8 18343862217164734987 14251717 144 18411984654570553495 14252887 29 18409451345183036154 14344429 50 17676206875173625384 15477762 27 18411705344062168262 17802600 8 17967809440561081085 17834072 33 18339360881396651071 18186145 218 17676212360121253481 20279233 1 18334583434153652675 20606313 2 18334579057286487716 20645477 70 18334860528332104451 212847 35 16877663461314598333 21503847 285 11025803084772195631 22224240 67 18200863059345719466 22485316 2 17917707990265798191 23402539 116 18114172052010458967 23532345 1 18411425033401175585 23557571 272 15792001248064391439 3060560 45 18339656623806339676 522135 26 18342179955889798015 58051976 378 18413390943017323919 9999458 23 16225764151356999504 > <PUBCHEM_SHAPE_MULTIPOLES> 268.14 10.3 1.93 1.01 17.42 0 -0.02 -0.07 -0.56 -2.63 0.69 -0.44 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 474.143 > <PUBCHEM_SHAPE_VOLUME> 176 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011698: Hexyltrimethoxysilane
