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Showing structure for CHEM011912: Silane, trimethoxy(2,4,4-trimethylpentyl)-
118163 -OEChem-10101916273D 41 40 0 1 0 0 0 0 0999 V2000 -2.0688 -0.1340 -0.0071 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -0.4072 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 1.3578 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.3302 1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0348 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -0.1756 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.0466 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4162 -0.1854 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 1.3810 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -1.0473 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.3437 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 1.4819 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 0.4793 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 1.6029 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -2.6914 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -0.6601 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 0.4894 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -1.1935 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 0.5490 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -1.1673 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 1.6188 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 2.1703 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 1.4586 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -2.0772 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 -0.8858 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -0.9582 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -1.3308 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 -0.3947 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 0.3902 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 1.5965 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.8150 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 2.2046 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 1.5126 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 0.1763 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.4168 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 2.6246 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.9193 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 1.5238 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -2.9877 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -3.3077 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -2.8854 0.3755 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 8 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 16 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 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 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118163 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 4 12 10 21 20 5 14 16 18 15 3 6 11 2 13 8 17 7 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 0.97 13 0.28 14 0.28 15 0.28 2 -0.58 3 -0.58 4 -0.58 8 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 12 hydrophobe 4 5 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001CD9300000001 > <PUBCHEM_MMFF94_ENERGY> 43.0806 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 17418102035175199036 122479 349 17987533519485179169 12346177 29 18187640340435647647 124424 183 18412539907931790630 12592029 89 17314215697232966819 12932764 1 17458064871982021744 13296908 3 18411144666589499634 14144814 61 18334294262415861488 14289901 80 17846213397393689166 18186145 218 18113341912152070484 187816 3 18411127053218646007 200 152 16702009894703222637 20279233 1 17749381581594189926 20281475 54 18334862731629169830 20602899 9 18188474844698175199 20645477 56 17531241777294103389 20645477 70 18272086093956705182 21339142 149 18201999924203737747 21524375 3 17628089897074704265 22169311 21 18187641436052877422 22485316 2 17676479575553281814 2306618 200 18113054939722781077 23402539 116 18272930527618728335 23557571 272 17822570633205828580 23559900 14 18334852819308789922 23598291 2 17604734263986556670 3248919 1 18412263943361190950 58051976 100 17240766211267725743 633830 44 18341903965364765460 74978 22 18260827141494342232 > <PUBCHEM_SHAPE_MULTIPOLES> 309.3 8.44 1.85 1.57 5.88 0.69 0.34 -0.59 0.86 -1.09 -0.78 -1.5 -0.11 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 563.807 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011912: Silane, trimethoxy(2,4,4-trimethylpentyl)-
