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Showing structure for FDB020385 ((±)-3,5,5-Trimethylhexanal)
21574 -OEChem-09042104003D 28 27 0 1 0 0 0 0 0999 V2000 -3.2503 1.3508 0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 0.4121 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 0.3245 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.8533 -0.2896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5007 -0.3213 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.2889 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 1.8587 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -0.7660 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -2.2047 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 0.4880 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.3457 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 1.2503 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -0.8135 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -1.3775 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -0.2746 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 0.1455 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -1.3725 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.1091 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -0.0845 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 1.9009 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 2.3875 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 2.4108 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.6124 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.8146 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -2.2423 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -3.0123 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -2.4748 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.5946 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21574 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 10 0.45 28 0.06 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 9 hydrophobe 4 2 3 4 8 hydrophobe 4 2 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000544600000001 > <PUBCHEM_MMFF94_ENERGY> 27.8291 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.519 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 76 18342175626019724036 12932764 1 17821727243088241781 13839132 238 18267591375820224252 14325111 11 18410291440996935121 14390081 3 18341892983196764349 15775835 57 18186802491094930685 18511873 20 18339069424378069330 19973954 147 18268152126724139405 20653085 51 18272101495397743481 21028194 46 18186517700767172031 21040471 1 18409729603250425238 230 275 18272083855819378777 305870 269 18336538322540490155 3248919 1 18202278126046058245 5084963 1 18059584602067602499 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 4.55 1.8 0.97 2.21 0.26 -0.12 -2.05 0.18 0.1 0.12 -0.61 0.11 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 366.623 > <PUBCHEM_SHAPE_VOLUME> 128.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020385 ((±)-3,5,5-Trimethylhexanal)