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Showing structure for CHEM064797: N-Methylhexadecylamine
83422 -OEChem-09222618073D 55 54 0 0 0 0 0 0 0999 V2000 -9.4957 0.5184 -0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.3883 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -0.4718 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -0.4288 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 0.3965 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 0.3761 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -0.4617 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -0.4891 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 0.3751 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 0.4094 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 -0.4378 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 -0.3976 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 0.3781 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0182 0.4779 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 -0.4355 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3147 -0.3357 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 0.4170 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7141 -0.2788 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 1.0293 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 1.0564 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.1409 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.1041 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -1.0321 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -1.1397 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 1.0441 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 1.0511 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.9477 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 1.1081 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -1.1241 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.1008 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -1.1834 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -1.0943 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.0725 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 1.0551 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 0.9790 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 1.0777 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -1.1096 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9615 -1.0818 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -1.0272 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 -1.0752 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3650 0.9960 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2373 1.0749 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9815 1.1048 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 1.1585 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6440 -1.1652 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -1.0068 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 -1.0080 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3349 -0.9595 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 1.1382 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7386 -0.2139 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9298 0.9702 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4797 1.0920 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7792 -0.8803 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7779 -0.9397 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5838 0.3853 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 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 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83422 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 4 20 13 53 51 44 47 40 5 25 37 9 28 35 2 29 7 41 24 32 17 11 50 27 42 46 34 26 21 23 49 22 15 14 52 48 39 8 3 31 12 54 30 33 10 36 43 45 16 38 18 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 16 0.27 18 0.27 52 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 1 17 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 000145DE00000001 > <PUBCHEM_MMFF94_ENERGY> -3.9116 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855455838475758 14251764 46 18410573985151457639 14251920 1 18410856555344854771 15061470 23 18335137583413363069 15510794 2 18410579482731416591 21362267 2 18041549356146680404 232437 2 18343019990825530182 23521765 1 18341894090834051075 23581129 1 18409448089539575814 33684 2 18410855460128161794 67123 10 18410573989446418438 8209 1 18410573985151451139 > <PUBCHEM_SHAPE_MULTIPOLES> 365.45 43.57 0.79 0.62 1.37 0.01 0 -1.06 -2.24 -0.07 0 -0.07 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.35 > <PUBCHEM_SHAPE_VOLUME> 237.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064797: N-Methylhexadecylamine
