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Showing structure for CHEM010208: N-Hexadecylamine
8926 -OEChem-09292102573D 52 51 0 0 0 0 0 0 0999 V2000 -10.1281 -0.4540 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -0.3716 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.4394 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 0.4944 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.3711 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 -0.3677 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 0.4878 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.4966 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.3823 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.3686 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 0.4239 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3896 0.4446 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 -0.3986 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -0.4251 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 0.4080 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9431 0.3946 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2179 -0.4503 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -1.0447 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -1.0072 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 1.1553 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 1.0372 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 1.1215 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 1.1687 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -0.9372 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -1.1079 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -1.0274 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -1.0102 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 1.1869 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.0876 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 1.1409 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 1.1538 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -1.0897 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.9809 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 -1.0196 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 -1.0266 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 1.0629 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 1.1004 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 1.1171 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 1.0796 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7293 -1.0115 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 -1.0999 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 -1.1006 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 -1.0576 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0188 1.1422 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 0.9740 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9830 1.0253 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9567 1.0595 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2130 -1.1763 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1096 0.1758 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.9984 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1173 -1.0293 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9611 0.1298 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 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 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8926 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 35 3 41 12 37 2 43 14 33 24 40 46 19 36 25 34 28 49 45 29 39 32 48 20 31 13 4 9 15 51 6 38 8 17 22 30 16 50 47 21 11 42 26 10 23 27 5 44 52 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.99 16 0.27 51 0.36 52 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 1 17 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> 1 > <PUBCHEM_CONFORMER_ID> 000022DE00000001 > <PUBCHEM_MMFF94_ENERGY> -6.3868 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18411138030332088957 14251764 46 18410573985151457634 14251920 1 18410855455838495251 15510794 2 18411142432711179206 155225 1 11815889073472974338 232437 2 18408040706636040522 23521765 1 18341895190345685356 23581129 1 18409448085244608518 33684 2 18333449841654050697 67123 10 18410856568229724164 8209 1 18410856563934763372 > <PUBCHEM_SHAPE_MULTIPOLES> 344.87 38.7 0.79 0.62 0.4 0.01 0 -2.56 2.07 0.03 0 0.08 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 612.505 > <PUBCHEM_SHAPE_VOLUME> 223.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010208: N-Hexadecylamine
