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Showing structure for FDB002076 (Limonene aldehyde)
110923 -OEChem-09042102453D 30 30 0 1 0 0 0 0 0999 V2000 -2.6605 -2.0577 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 0.4210 0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4971 1.0030 0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3519 -0.6562 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 1.5285 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -1.2792 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -0.2713 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -0.1162 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 0.9987 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 2.0637 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -0.7682 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.8662 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 -0.0487 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 1.4866 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -1.4805 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -0.2202 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 2.2002 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 2.1347 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -1.9989 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.8429 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.3259 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -0.8285 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 1.7022 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 1.7090 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 2.3568 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 2.9754 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -1.1156 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 0.0103 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 -1.6017 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -0.2646 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 110923 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 12 10 15 9 18 16 6 13 3 17 2 5 19 14 7 1 11 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 11 0.14 12 0.45 23 0.15 30 0.06 5 0.14 6 0.14 7 -0.28 8 0.06 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 10 hydrophobe 6 2 4 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001B14B00000008 > <PUBCHEM_MMFF94_ENERGY> 14.4684 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18042680607587079898 11206711 2 18186522089865208572 11769659 78 18272367598480922782 12897270 3 18334010627023082657 12932764 1 18410296878309649968 14128692 85 18341613745444340856 14325111 11 18334019358982025064 15775835 57 18115595824551751133 16945 1 18187088390056527648 20871998 184 18339932498187932633 21634736 98 18194966464010821262 23380061 330 18410291406774379362 23402539 116 18260829242593206198 23402655 69 18261393308404798196 23552423 10 18333732437612171769 23559900 14 18200027314924339514 2748010 2 15955250914327168402 3248919 1 17203331061514534384 449060 23 18343026579416119278 5084963 1 18412267250386087488 568465 68 15338845316777169183 8030462 33 17822289063333421512 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 5.53 1.91 0.88 2.25 0.18 0.06 -1.65 -1.06 -1.07 -0.36 -0.25 -0.14 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 472.431 > <PUBCHEM_SHAPE_VOLUME> 143.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002076 (Limonene aldehyde)