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Showing structure for FDB003052 (2-Hexadecanone)
29251 -OEChem-09042103223D 49 48 0 0 0 0 0 0 0999 V2000 7.8303 1.4127 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -0.4977 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 0.3440 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.3441 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -0.5056 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.4922 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 0.3675 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 0.3106 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 -0.4431 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -0.5680 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5005 0.4303 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 0.2338 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 -0.3808 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5352 -0.6265 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0407 0.4819 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8207 0.1840 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1026 -0.5948 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -1.2027 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -1.0985 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 0.9074 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 1.0802 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.9262 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 1.0658 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.1026 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -1.2083 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -1.1763 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.1217 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 0.9806 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 1.0608 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.9128 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 1.0135 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 -1.1239 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 -1.0692 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -1.1764 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -1.2654 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5572 1.0525 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 1.1150 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 0.8961 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 0.8896 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8894 -1.0527 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7316 -1.0147 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -1.2954 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 -1.2382 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9945 1.1398 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9315 -0.1472 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1541 1.1042 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 -1.0925 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9568 0.0837 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -1.3326 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29251 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 13 43 25 23 16 7 24 5 11 31 26 10 8 15 12 4 17 39 34 41 6 18 19 46 27 40 20 44 38 42 37 49 32 3 50 29 35 33 21 28 9 30 2 22 36 14 45 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 14 0.06 16 0.45 17 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000724300000001 > <PUBCHEM_MMFF94_ENERGY> -0.2429 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18272375287231869443 11638347 137 9151179757391496032 14123256 10 18410575080368111623 14251764 18 17418380181372965842 14251764 46 18408604760538299795 14251920 1 9583519816583547126 15510794 2 17821452352597667987 155225 1 17895197740830580252 16120349 18 18410574020155300500 18006028 8 17132115740522654536 21095086 128 12895356585944501780 21150785 3 18131350808291455659 21362267 313 15719938134555839177 22224240 67 16805604784939715330 232437 2 18413671305128123471 23521765 1 18342176665427962563 23581129 1 18409449184756255779 246663 6 14189576342811291499 33684 2 18411699881090491066 4325135 7 18413389834488208023 67123 10 18410855468723371151 8209 1 18410575084668360171 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 36.62 0.88 0.65 13.13 0.08 0 2.22 5.49 -0.67 0.01 0.09 -0.01 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 618.874 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003052 (2-Hexadecanone)
