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Showing structure for CHEM013189: 1-Pentadecanol
12397 -OEChem-09042100463D 48 47 0 0 0 0 0 0 0999 V2000 9.4636 0.3361 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.3967 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.4292 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 -0.4073 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 0.4287 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 0.4688 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.3973 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -0.3832 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 0.4088 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.4460 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 -0.4604 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0548 -0.3527 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 0.3471 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3341 0.4777 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 -0.5146 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5915 -0.3652 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.0196 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 1.0884 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -1.0769 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -1.0896 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -1.0521 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.0708 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 1.0668 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 1.0983 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 1.1097 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 1.1295 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -1.0077 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -1.1003 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 -1.0418 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -1.0333 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 1.1469 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 0.9718 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 1.1009 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 1.1072 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 -1.0466 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -1.1785 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1258 -0.9852 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 -1.0358 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 0.9624 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 1.0581 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 1.1224 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2532 1.1396 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -1.1864 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3726 -1.1094 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5425 -0.9919 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 -1.0176 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4734 0.2779 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -0.2376 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 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 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12397 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 24 22 21 37 2 4 8 14 13 34 25 3 31 7 15 23 17 12 16 32 29 26 5 6 38 33 28 19 11 9 20 36 10 35 18 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 15 0.28 48 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000306D00000001 > <PUBCHEM_MMFF94_ENERGY> -1.2789 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 18409729561218260421 14123256 10 18410573980856483843 14251764 18 18410572868470529811 14251764 46 17846780706538514310 21150785 3 11602821298023561941 22224240 67 17313103064036911923 232437 2 18334576845531330627 23521765 1 18341894090834051077 23581129 1 18409449189051203591 246663 6 16805324387772721277 33684 2 18410573985151451139 67123 10 18410575097547980805 8209 1 18410855460133436548 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 34.31 0.79 0.63 0.04 0 0 0.72 -3.35 -0.04 0 -0.1 0 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 573.558 > <PUBCHEM_SHAPE_VOLUME> 210.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013189: 1-Pentadecanol
