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Showing structure for FDB001611 (16-Hydroxy-hexadecanoic acid)
10466 -OEChem-09032121153D 51 50 0 0 0 0 0 0 0999 V2000 11.1672 -0.5129 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1374 0.5677 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0899 -1.4447 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -0.3374 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 0.4909 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.5058 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -0.3577 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.3295 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 0.5221 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 0.5030 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -0.2749 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -0.3760 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 0.6038 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5269 0.4143 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4993 -0.2472 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 -0.4651 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 0.6014 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0460 0.3591 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 -0.2228 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.8826 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -1.0913 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 1.0710 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 1.2151 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 1.2400 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.0739 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.0691 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -0.9437 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.8631 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -1.0933 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 1.1283 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.2226 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 1.0144 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 1.2777 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 -0.9851 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -0.8702 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -1.1261 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -0.9256 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 1.2008 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 1.3050 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 1.1529 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5183 0.9776 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 -0.8683 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 -0.9386 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 -1.2249 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -1.0183 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 1.2384 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 1.2401 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1431 1.0875 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 0.8893 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9612 0.0388 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9620 0.0397 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 19 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10466 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 11 29 7 34 23 26 28 21 4 40 44 36 32 10 35 20 15 42 2 48 6 3 14 43 33 8 41 31 45 47 16 9 27 25 19 22 37 30 39 17 12 18 46 5 38 24 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 17 0.06 18 0.28 19 0.66 2 -0.65 3 -0.57 50 0.4 51 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000028E200000001 > <PUBCHEM_MMFF94_ENERGY> 1.5196 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 14251764 46 18410573989456967940 14251920 1 18410573980856483842 14344974 52 7925620099379491422 15061470 23 18409728456742453828 15510794 2 18413674604180218430 155225 1 11600008747401264195 21362267 2 17346018048886070192 21362267 20 18186519933835150251 21362267 313 18266737987562267210 232437 2 18260547822844402346 23521765 1 18341895190430159405 23528940 14 18271526516518708767 23581129 1 18409448085244615012 246663 6 16877944931969857388 33684 2 18334294266884882508 59521270 166 16443057289271452039 67123 10 18410575088963327460 8209 1 18413389834446087740 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 43.4 0.87 0.62 14.24 0.07 0.01 3.44 -4.6 -0.7 -0.01 0.04 -0.01 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 680.139 > <PUBCHEM_SHAPE_VOLUME> 237.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001611 (16-Hydroxy-hexadecanoic acid)
