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Showing structure for CHEM011256: 2-Hexyldecanoic acid
32912 -OEChem-10091910113D 50 49 0 1 0 0 0 0 0999 V2000 -1.1700 -2.3875 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -1.9735 -1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.1148 0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2082 0.5377 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 0.6261 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -0.0787 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.6340 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 0.0658 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.0198 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 0.8301 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.7039 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.2941 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -1.5713 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 0.0120 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 1.0444 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 0.7843 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 0.4915 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1485 0.0820 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.0551 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.4903 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 1.6030 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.5658 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 1.6895 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -0.0529 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.1344 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 0.6093 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 1.6902 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.0956 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.9870 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -1.0342 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 0.0237 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 1.8891 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 0.7829 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 0.7363 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 1.7446 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -0.7743 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 0.3892 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 -0.0709 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -1.0081 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 2.1094 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 0.9665 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.8894 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 1.7952 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7218 0.5814 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8115 -0.5645 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5415 1.0433 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 -0.0126 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2247 -0.9204 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0331 0.6510 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -3.3338 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 19 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 8 1 0 0 0 0 5 22 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 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 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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> 32912 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 31 41 19 13 16 34 12 40 35 7 17 45 10 22 32 27 5 37 28 30 36 6 42 8 44 15 29 46 43 3 23 24 11 33 39 21 38 2 25 4 14 26 18 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 13 0.66 2 -0.57 3 0.06 50 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 17 hydrophobe 1 18 hydrophobe 1 2 acceptor 3 1 2 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000809000000001 > <PUBCHEM_MMFF94_ENERGY> 3.0155 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 17676210178167136401 11315181 36 17775289404555697320 13073987 5 12180105572595715284 13533116 47 17274823494197610854 14123256 10 9583519815222940424 14251764 18 18335698347106676106 14251764 46 18343302565867704496 155225 1 18272934891601634393 15849732 13 18040436594121672045 18335252 98 11818988574337724504 21150785 3 14261351353860773120 21267235 1 9007055772953300327 22224240 67 15068342323613480825 23402539 116 18060133262981406437 23521765 1 18341895190414594944 23559900 14 17846490478898548216 246663 6 12540695912160834160 335352 9 18411418435899249756 33684 2 18413670201743417592 4325135 7 7781515919420983184 5283156 175 10375874078382560608 559249 180 18411698828992640030 59682541 35 17749113309489710097 59755656 520 18335976541293187039 67123 10 18260548935114454865 8209 1 12463570677446406360 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 27 1.38 0.78 15.18 1.01 0.07 -9.88 -3.32 -0.9 0.09 -0.15 0.2 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 655.664 > <PUBCHEM_SHAPE_VOLUME> 228.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011256: 2-Hexyldecanoic acid
