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Showing structure for CHEM025060: (R)-2-Hydroxyhexadecanoic acid
11065598 -OEChem-12242201093D 51 50 0 1 0 0 0 0 0999 V2000 -7.0851 -0.8815 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 1.2775 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 1.7134 0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 0.0411 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.4119 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -0.5993 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 0.2139 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -0.1351 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -0.3228 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.2961 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 -0.8323 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -0.1834 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -0.3622 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 0.4339 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -1.0417 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6258 -0.0978 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0374 -0.5751 0.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8391 0.5541 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 0.9132 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -0.1987 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 1.1323 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.1921 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -1.5033 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.6901 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.3685 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 1.3020 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.0249 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 0.9493 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -0.3221 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -1.4118 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 -0.1293 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 1.3884 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 0.0595 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -0.6538 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -1.9159 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -1.2758 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 0.0531 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -0.5550 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 0.7242 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 0.2379 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 1.5233 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 -2.1247 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -0.8630 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 0.0944 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 -1.1836 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8684 -1.0998 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8655 0.3542 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8275 1.6386 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7601 0.1608 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 -1.8498 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 2.2428 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 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 11 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 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 18 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> 11065598 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 29 42 43 4 57 47 26 16 33 19 10 55 30 34 53 50 54 8 14 52 28 6 11 15 17 18 36 27 59 49 24 37 31 5 51 32 40 48 45 39 25 38 21 13 20 9 61 22 23 58 56 46 44 60 12 7 2 3 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 17 0.34 19 0.66 2 -0.65 3 -0.57 50 0.4 51 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00A8D8FE00000001 > <PUBCHEM_MMFF94_ENERGY> 2.5513 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.512 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17132117961569489435 11638347 137 16370719319747134570 12091667 2 18412262853262716287 14123256 10 16588021316997203270 14251764 18 14923941249887599816 14251764 46 15913330200078817286 14428016 248 17748832929998640004 14729087 3 18342174454089562741 16120349 18 12895063043170285210 17093844 174 18334857230398582051 20621476 8 18202845461482881110 21360442 43 16486961947898450007 21362267 2 17202748403075278616 21362267 20 14634871981025101656 21362267 313 18337667504899307458 22224240 67 16008748030945175610 232437 2 18201719574361109942 23521765 1 18413670223587408726 23528940 14 15140972790092406849 246663 6 12179843896948643318 28498 318 17632298965409412070 33684 2 18202846561289979358 59567204 34 18272089349848318633 59682541 35 12757151294912289230 67123 10 17132115762836052622 8209 1 17704072906948570798 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 37.92 1.06 0.87 47.83 0.24 0 8.3 0.83 -2.1 -0.03 -1.38 0.06 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 683.473 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025060: (R)-2-Hydroxyhexadecanoic acid
