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Showing structure for CDB006067 (p-Hydroxybenzyl-2-butenyl ketone)
796857 -OEChem-12012212543D 22 22 0 0 0 0 0 0 0999 V2000 4.4518 0.4041 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -1.1033 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.2919 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.0065 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.3567 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -0.5367 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 1.2402 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -1.1231 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.1755 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 0.3956 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 0.0397 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 1.1501 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 1.8634 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -2.3756 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -1.5616 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 2.2557 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -1.9565 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.4258 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 1.1164 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 1.0223 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 2.1268 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 1.3571 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 796857 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 -0.14 11 0.49 12 0.06 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 22 0.45 3 0.03 4 -0.15 5 -0.15 6 -0.18 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 2 acceptor 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000C28B900000001 > <PUBCHEM_MMFF94_ENERGY> 28.9872 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17988927747225678934 10608611 8 18409163337888213017 11062470 55 18410575071778177034 11401426 45 18273490182989413600 11471102 20 18412823556003762396 12500047 106 18334289873291789127 12932764 1 17203316819566277273 13380535 76 18410294735152981370 13922767 16 18342734130850740744 14144814 61 18272091569633376987 14325111 11 18410573998421448923 14415576 193 18408888455348711356 14911166 2 18342466954347451860 14993402 34 17346878948766377060 15442244 35 17981328884895419633 18186145 218 18336549322194172295 190213 19 17704073992868349979 200 152 17988918973092659853 20201158 50 18409732850198091963 20279233 1 18187369822352766003 20606313 2 18412544301672947188 20645477 56 18187644674933141309 20645477 70 18271524178731809783 21119208 17 17775284958552538621 22485316 2 18334292050513121635 23402539 116 17894341189904322924 23402655 69 18343299241241264229 4990 188 18059867164040181214 5104073 3 18410011026877251491 77779 3 18410294705393613167 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 8.11 1.34 0.62 4.65 0.06 0 -1.25 -0.47 -0.14 0 0.04 -0.01 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 485.488 > <PUBCHEM_SHAPE_VOLUME> 135.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006067 (p-Hydroxybenzyl-2-butenyl ketone)
