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Showing structure for FDB011671 (Hexadecanamide)
69421 -OEChem-09042100303D 51 50 0 0 0 0 0 0 0999 V2000 -8.4449 1.3961 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6085 -0.5880 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.3979 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -0.4903 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.3933 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 0.3018 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 0.4415 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -0.5319 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -0.3997 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 0.3110 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 0.4853 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -0.5784 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -0.3047 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 0.2052 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4573 0.5313 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1906 -0.6548 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7310 -0.2978 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 0.1685 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.0371 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 1.0662 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -1.1559 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.1323 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -1.0516 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.0514 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 0.9388 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 0.9808 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 1.1270 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 1.0645 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -1.1858 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -1.1873 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 -0.9760 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -1.1198 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 0.9983 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 0.9230 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 1.2007 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 1.0748 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.2782 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -1.1850 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1609 -1.0155 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -0.9075 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 0.8771 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.8532 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4437 1.1068 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 1.2579 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 -1.3337 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -1.2663 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 -0.8560 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7647 -1.0132 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 0.3502 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5233 -0.1498 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5881 -1.6020 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69421 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 5 62 69 47 23 7 38 57 49 10 2 61 19 24 66 58 52 20 40 50 41 22 64 37 27 30 31 68 67 54 12 60 6 53 33 21 59 46 63 26 18 4 3 44 17 25 16 51 11 42 55 43 13 45 35 34 39 29 56 65 15 32 28 36 9 8 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 16 0.06 18 0.57 2 -0.8 50 0.37 51 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 17 hydrophobe 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00010F2D00000001 > <PUBCHEM_MMFF94_ENERGY> 3.3934 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17632581565767865651 14123256 10 18410575084663078914 14251764 18 17385439908643450313 14251764 46 18409166615027134290 14251920 1 18410292510195956443 15510794 2 18411986858042218398 21362267 313 18264485092700700570 22224240 67 17385723612497327731 232437 2 18408603673289374107 23521765 1 18341895194640652647 23581129 1 18409448089539601798 246663 6 13406794419398662679 33684 2 18335420170923181610 67123 10 18410856568234998918 8209 1 18410856563934756870 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 40.53 0.87 0.61 14.28 0.08 0 1.24 2.44 -0.66 0 0.09 0 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.467 > <PUBCHEM_SHAPE_VOLUME> 230.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011671 (Hexadecanamide)
