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Showing structure for CHEM025122: 5-Hexyltetrahydro-2-furanoctanoic acid
53656633 -OEChem-09042103253D 55 55 0 1 0 0 0 0 0999 V2000 -2.3236 -1.5211 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 1.5807 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 2.4421 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -2.7278 -0.4421 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6644 -1.8491 0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5556 -3.8791 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -3.2616 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.7856 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -0.8236 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -1.6337 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 0.6046 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -1.7176 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 1.6355 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -0.5660 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 3.0395 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -0.6367 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 4.0651 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 0.5137 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 0.4666 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 5.4555 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 1.5987 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -2.6952 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -1.8291 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -4.1524 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -4.7732 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -3.2605 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -3.7835 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -3.7389 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -2.7572 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 -1.1074 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -0.8240 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -0.6781 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -1.6278 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 0.6277 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.8921 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -2.6698 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.7244 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 1.3553 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 1.6307 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -0.5687 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.3870 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 3.3278 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 3.0352 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.6312 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -1.5897 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 4.0915 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0452 3.7720 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.4655 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 0.5186 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 -0.4755 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 0.5240 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 5.4697 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 5.7925 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 6.1730 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 2.3198 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 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 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53656633 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 52 10 96 3 63 99 27 43 79 97 28 18 34 41 87 56 85 100 23 42 58 35 60 74 65 24 95 15 94 76 93 7 103 8 90 69 48 4 101 51 13 98 33 2 68 22 61 77 39 83 30 88 37 62 20 73 5 29 78 86 55 67 50 40 64 11 66 14 71 46 57 32 75 91 49 70 47 19 44 72 81 92 25 31 102 38 45 53 12 6 89 17 36 21 80 82 16 9 84 59 26 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 19 0.06 2 -0.65 21 0.66 3 -0.57 4 0.28 5 0.28 55 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 21 anion 5 1 4 5 6 7 rings 5 9 11 13 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0332BC3900000001 > <PUBCHEM_MMFF94_ENERGY> 13.319 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18335699498416517438 10411042 1 17762618795767373207 10883706 163 18259700094995444757 11211813 15 18188476992598334421 11408170 253 18341062911953423176 12107183 9 18118391857084296498 12888983 3 17844512509252857608 12895837 130 18334862731407734409 13073987 5 18334012830685255978 13167372 99 18335137648776375454 14223995 32 18342165644932739480 14251764 75 18053388700265344313 14598715 104 18059562659923732848 14919807 6 18269570373256297988 15152005 290 18338796711335134877 155225 5 18340770347107104897 155225 6 18122627154911147745 15685185 35 18337383860869887917 15803439 3 16702009847421718615 16120349 189 18336821980025024365 16126227 98 18340209601178365825 23522609 53 17677064546394939292 23569914 2 16085854355352299101 270888 7 18266739083074378157 2748736 6 18266449924132513377 393628 194 18337952294974625013 437795 171 17756704135741837581 5718773 13 8934704596452474865 57816332 4 17327465126556474795 6327066 14 18337950091734477237 636775 72 18339921632105784016 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 23.43 6.58 0.7 47 5.37 -0.01 33.29 0.36 -15.5 -0.08 0.17 0.07 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 786.295 > <PUBCHEM_SHAPE_VOLUME> 256.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025122: 5-Hexyltetrahydro-2-furanoctanoic acid
