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Showing structure for CHEM064109: 2-Naphthyl methacrylate
82654 -OEChem-09222603373D 28 29 0 0 0 0 0 0 0999 V2000 1.7953 0.2089 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.1724 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.5412 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 0.7485 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -0.7060 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 0.3851 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 1.8354 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -1.6281 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 0.9134 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.6534 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -1.4460 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 -0.1778 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -0.0788 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -0.2629 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -0.5737 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.1580 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -1.6916 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 2.8357 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -2.6284 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 1.8956 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 2.5072 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -2.2950 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -0.0368 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.5034 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 0.2350 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -0.6960 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -0.2964 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 0.0654 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82654 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 27 26 9 21 8 22 29 7 11 28 25 10 16 12 30 13 4 19 17 23 20 15 2 3 14 24 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.71 14 -0.12 15 0.14 16 -0.3 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 3 4 5 6 7 10 rings 6 3 4 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000142DE00000001 > <PUBCHEM_MMFF94_ENERGY> 50.0116 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18413668015288552889 11046707 91 18408322202923797495 11132069 177 18343585131307010125 11543360 7 15719676566615155079 11578080 2 17750771381351139500 12119455 92 16415759704464624445 12236239 1 17894352172162091932 12251169 10 18273212010452254345 124424 183 18334010618981793863 12507557 5 14405177396037668683 13140716 1 18269844271415026897 13214271 11 18131067121855052229 13288520 33 18410577279396739534 13675066 3 17489587865934008164 13760787 5 17168145637322141318 13862211 1 18411415146508331687 14943859 89 9079117756416156381 15209294 21 17560253409927470825 15375462 189 17967809444581274288 15536298 74 18269274723880538480 15653759 3 18060697290828979722 16945 1 18341339933443731765 17804303 29 18272091616915109273 17834072 33 18186525431740005556 1813 80 17676778590928692070 18785283 64 17344610759880100864 19422 9 18114181900407346482 200 152 16588021295084529900 20281475 54 18113896091344624886 204376 136 15051730910741679876 20510252 161 18130228134021519481 21029758 27 18188218683989506493 21267235 1 18338247045678662743 21637258 2 16588308345366589347 22646028 1 18040433291624065358 22646028 28 18040713662757368250 22854114 59 16917348138785512422 2297311 6 18201452358712453124 23175994 123 16774085059199202920 232386 152 18338804519358566125 23366157 5 17972600162662437500 23402539 116 18273207600164290037 23532345 42 18343864432961788132 23557571 272 18059027081301295732 23559900 14 18128832845529086142 2838139 119 14260521128377281611 42 15 18411418401766117514 43471831 8 18336263427427757882 5104073 3 18269000945917330521 573450 72 18261106340249065040 7364860 26 18126005098922441900 77492 1 17894356557714143396 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 9.66 1.49 0.99 6.24 0.25 0.08 -2.75 1.22 -1.45 -0.04 1.11 -0.08 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.717 > <PUBCHEM_SHAPE_VOLUME> 173.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064109: 2-Naphthyl methacrylate
