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Showing structure for FDB008404 (2-Hexyl-3-phenyl-2-propenal)
1550884 -OEChem-09042104003D 36 36 0 0 0 0 0 0 0999 V2000 0.5424 3.9063 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -0.1324 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 0.5453 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.7066 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 1.1413 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -1.3761 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.8500 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -1.9246 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 1.3492 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -0.0259 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.2907 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.0040 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.3322 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -2.3117 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -1.6398 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -2.6296 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.9361 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.5960 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 -0.1842 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.3411 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -1.4358 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 0.0978 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 0.3360 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.8318 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.6539 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.1938 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -2.6734 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -2.3997 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 -1.1250 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 1.9699 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 3.7908 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.7700 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 0.4295 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -3.0824 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -1.8875 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -3.6476 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1550884 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 69 51 52 46 49 65 45 57 37 43 20 27 22 61 59 30 53 54 13 50 23 63 42 11 5 21 55 14 38 66 33 36 6 56 8 29 40 58 67 12 34 4 44 16 41 19 18 68 2 32 10 7 48 47 62 25 31 39 26 24 17 60 35 9 15 28 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.03 11 0.5 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 30 0.15 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 5 0.14 7 -0.12 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 8 hydrophobe 3 2 4 6 hydrophobe 3 3 5 7 hydrophobe 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0017AA2400000001 > <PUBCHEM_MMFF94_ENERGY> 23.8779 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18338516310047773430 11056379 131 18267031548967312636 11370993 144 17274824597861573242 12553582 1 18335690641972524026 12757275 245 18338796698355001558 13257819 37 17681543745701710693 13533116 47 17836648896601141779 14251731 5 18410574028291392082 14251764 30 17823716315700914875 15042514 8 18338241444571810393 17780758 139 17703511008829984722 1813 80 18341066201638804878 20291156 8 18408603690606191878 20645477 70 17758939803937017503 20871998 22 18266174109595664393 22445834 79 17622171582696175481 23557571 272 18056762031882806132 23559900 14 18339348692163758368 23598288 3 18263093149075966101 27216 239 10879990298119582295 458136 41 17469896939894584361 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 9.15 3.84 1 16.31 3.3 0.01 -10.18 0.53 -1.3 -0.44 -0.54 -0.34 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 642.931 > <PUBCHEM_SHAPE_VOLUME> 191.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008404 (2-Hexyl-3-phenyl-2-propenal)