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Showing structure for CHEM012734: Neononanoic acid, ethenyl ester
94568 -OEChem-10101915463D 33 32 0 0 0 0 0 0 0999 V2000 -3.5810 -0.6481 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 1.4721 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -0.0321 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.6173 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -0.3250 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -1.1175 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 1.0207 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -0.6904 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 0.4411 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -0.4730 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 0.2669 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -0.1000 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.4320 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 1.0800 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 1.4400 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.8055 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -1.1163 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -0.7039 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -1.9480 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -1.5403 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 1.5186 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 1.7918 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 0.5689 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.5661 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -1.0400 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 0.0175 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 0.9550 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.2224 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.2330 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.9739 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 0.6329 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 0.0396 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 -1.1766 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 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 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 94568 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 44 37 32 9 39 23 35 51 14 43 45 13 26 52 46 4 3 50 42 10 38 17 31 2 47 48 29 41 21 15 16 36 49 8 6 34 19 7 11 22 27 25 53 24 20 30 12 40 18 5 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.23 10 0.06 11 0.66 12 -0.07 13 -0.3 2 -0.57 31 0.15 32 0.15 33 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 4 3 6 7 8 hydrophobe 5 3 4 5 9 10 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> 0001716800000001 > <PUBCHEM_MMFF94_ENERGY> 25.7608 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 11287383 113 15140685799485746889 114248 4 18334857233601539096 12916748 109 18409451379600686120 13073987 5 18261669286160941184 13533116 47 18113894927514184706 13955234 65 17561080303170579434 14123238 8 18131068246682757341 1420 363 18259991483135761067 14251718 22 16660367008323800723 17834072 33 15936416671080373783 17834076 25 16128658561230336752 190213 19 16660646245765046344 20281389 69 15482680048638041267 20645477 70 17632304428465596102 20767249 13 12540692630526030733 22485316 2 18187078472929698090 23402539 116 18413099572667766869 23557571 272 17917442977355752237 42 15 18335136479516583875 42788 4 18413107268748111437 522135 26 17675924287948156042 5374978 207 18273209798976639920 542803 24 16917068866863241625 57483677 66 17603581933004201939 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 13.45 1.07 0.9 8.58 0.12 0.06 -1.03 -1.29 -0.5 -0.11 -0.77 -0.22 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 476.67 > <PUBCHEM_SHAPE_VOLUME> 161.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012734: Neononanoic acid, ethenyl ester
