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Showing structure for CHEM013562: 2-Propenoic acid, 2-methyl-, 1,6-hexanediyl ester
81080 -OEChem-10091913013D 40 39 0 0 0 0 0 0 0999 V2000 4.3066 0.1467 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -0.1468 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 -1.7664 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 1.7666 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -0.4732 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 0.4727 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 0.3008 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -0.3013 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -0.6329 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 0.6327 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -0.5483 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 0.5484 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 0.3971 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -0.3968 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 1.7250 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -1.7248 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 0.0065 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7546 -0.0060 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -1.1146 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -1.1314 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 1.1313 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.1136 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 0.9308 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.9889 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -0.9314 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.9891 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -1.2444 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.2921 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 1.2443 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 1.2918 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 2.2561 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 1.5918 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 2.3647 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4727 -2.2557 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -1.5918 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 -2.3646 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 0.6486 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -0.9541 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -0.6479 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8353 0.9546 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 81080 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 4 40 23 9 18 3 2 12 10 7 6 30 31 33 34 41 37 39 13 16 38 29 25 32 5 14 27 24 8 19 36 17 11 21 43 15 42 20 26 35 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 11 0.71 12 0.71 13 -0.12 14 -0.12 15 0.14 16 0.14 17 -0.3 18 -0.3 2 -0.43 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00013CB800000001 > <PUBCHEM_MMFF94_ENERGY> 22.994 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 17488752164573695886 10299344 5 17418093221654433319 10968037 39 18334576841673920787 11315181 36 18407762539301015193 12091667 2 17846498128446233589 13533116 47 17604141524862800026 14170010 4 18411417345647683664 14251732 16 18410573985151451187 14251764 18 18410855460128161813 14251764 46 17967251996881872463 14933364 13 18413389834662521456 15716309 27 18202562878446923111 15849732 13 18410293622576552053 17093844 174 18040152912607969673 18006028 8 17918274255506866793 20281389 69 18408884022989947392 21095086 128 16486975093838352150 21150785 3 18410856568229724209 21315763 28 18412825768281314824 220451 1 15554445184560293884 22224240 67 17240481429503599594 22896161 15 18409449206363045547 23035841 295 12103843453723023796 23521765 1 18341895190345678869 33684 2 18407758131577814478 34797466 226 17346604088830930772 4073 2 18115028623113769058 4463277 17 18413106152125433136 57583515 80 9583518724654337527 67123 10 18410575106137915501 8209 1 18409730660065275908 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 27.4 1.35 0.7 0 0 0 0 1.59 0 -0.19 0 0 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.146 > <PUBCHEM_SHAPE_VOLUME> 212.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013562: 2-Propenoic acid, 2-methyl-, 1,6-hexanediyl ester
