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Showing structure for CHEM004574: ACETALDEHYDE DIISOAMYL ACETAL
83036 -OEChem-09042104203D 40 39 0 0 0 0 0 0 0999 V2000 0.7149 0.3494 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 1.5056 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.1258 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -0.6972 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -0.8960 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 0.5197 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 0.2444 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.3159 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 1.3974 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 0.1501 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -1.5625 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -1.9214 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -1.0080 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 2.7285 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -1.9210 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -0.4695 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -1.8188 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.6958 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 1.4002 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 0.7711 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 0.0641 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.1678 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 0.1041 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -0.5123 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.2106 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 0.5361 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 0.9414 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -0.0618 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -2.4430 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -1.8288 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -0.7722 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -2.7390 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -2.2981 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -1.6972 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 -1.3459 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -1.8024 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.1249 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 2.8285 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 2.8514 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 3.5633 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83036 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 31 2 22 17 28 3 27 33 26 20 29 25 30 23 11 36 21 6 16 34 35 12 8 19 32 10 13 14 5 9 24 7 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.56 2 -0.56 7 0.28 8 0.28 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 3 10 11 hydrophobe 3 4 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0001445C00000001 > <PUBCHEM_MMFF94_ENERGY> 22.9345 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.335 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9223228572125698991 11046707 91 18413105048323826975 114248 4 16443068317491803983 11543360 7 16515410685094002175 11806522 49 18410012148006347540 12346645 44 8646774395707356021 12596602 18 14333118698140625543 12841375 25 18411138043465352485 13167823 11 18187926132144426722 13740256 8 18410298050920026635 14123255 52 8502653701193282821 1420 369 18411420574935517578 14251752 14 17531518777389573661 14252887 29 17703796881757935870 15342816 4 18335425625916769718 17834072 33 18409451414340265284 200 152 18040436560162703922 20281475 54 18270401710735613589 20300324 65 13695868138687032639 20374829 77 18408316679664426647 20621476 91 18198318780659441122 20645477 70 18265601264670141263 20671657 53 18334016098785511741 20871999 31 18187643570388081037 21354914 55 11600003236815733658 21499 59 8502376611795029857 221490 88 18192153908892692987 22485316 2 18409164381290725588 231179 274 10231761080138470036 23402539 116 17240482472769163412 23403322 49 18333449829054225923 235170 7 16008742498553148339 23532345 42 18343290479608116272 23557571 272 17844536500507122772 314194 84 18410576214303138674 351380 3 18410577288050393259 53428517 29 14405187257271718723 548570 60 9007059058577070351 7062679 13 18041847341182884939 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 11.62 2.18 0.98 0.77 0.99 0.2 -7.32 0.51 0 0.08 -0.17 -0.41 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 503.051 > <PUBCHEM_SHAPE_VOLUME> 177.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004574: ACETALDEHYDE DIISOAMYL ACETAL
