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Showing structure for FDB009832 (Methyl furfuracrylate)
5355414 -OEChem-09042104333D 19 19 0 0 0 0 0 0 0999 V2000 -1.9137 1.0562 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 0.8586 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -1.4004 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -0.2386 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -1.0797 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.6166 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -0.2392 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 1.0503 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.2659 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -0.2274 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 0.5709 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -2.1605 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.6832 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -0.5362 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 1.3381 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 2.0220 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 0.0261 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.0035 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 1.5202 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5355414 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.28 10 0.71 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.43 3 -0.57 4 0.09 5 -0.15 6 -0.11 7 -0.15 8 -0.01 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 1 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051B79600000001 > <PUBCHEM_MMFF94_ENERGY> 15.7127 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410853235404018573 11062470 55 18410856568234998912 12932764 1 17346306111692810058 14144814 61 18409167692668293315 14325111 11 18410575067594102959 15775835 57 18342459244158585687 18186145 218 18335424513019144878 190213 19 17530967977318351207 20279233 1 18260271853762726555 20645477 56 18334012761996771525 20645477 70 18271525282290543502 20711985 327 16660364805010898678 20871998 184 18200600318958740871 23402539 116 18337099150716549527 23402655 69 18343295934142878613 3248919 1 17167872966701404650 449060 50 18335704965835856636 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 7.87 1.17 0.59 4.26 0.07 0 -1.27 -0.08 -0.17 0 -0.04 0 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 429.548 > <PUBCHEM_SHAPE_VOLUME> 121.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009832 (Methyl furfuracrylate)