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Showing structure for CHEM030143: Spathulenol
522266 -OEChem-10221922503D 40 42 0 1 0 0 0 0 0999 V2000 0.2892 2.7360 -0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.3091 -0.6683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3085 0.3031 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -0.9503 -0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3008 0.4008 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3491 -0.5821 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9699 1.8089 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3628 -2.1364 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.3315 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.0520 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 0.1246 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.5745 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -2.7398 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -2.0065 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 2.4224 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -2.6477 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 0.7681 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -1.2530 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 0.1197 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.6206 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.8915 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.9740 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 1.3708 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -0.0645 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2137 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 1.0244 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 0.6224 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.1036 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -0.2654 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.0448 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 2.2550 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 1.7190 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -2.7685 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -3.7869 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 1.7903 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 3.4076 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.5811 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 2.9184 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.1868 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -3.6707 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 522266 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 23 20 16 26 32 11 30 33 35 21 31 24 15 25 28 12 27 3 1 34 14 22 17 8 18 4 10 19 13 7 5 29 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.09 13 0.14 14 -0.28 16 -0.3 17 0.1 18 0.1 2 -0.19 3 -0.19 38 0.4 39 0.15 4 -0.19 40 0.15 5 0.09 6 0.14 7 0.28 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 3 9 10 hydrophobe 5 5 6 7 11 12 rings 7 2 4 5 6 8 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0007F81A00000006 > <PUBCHEM_MMFF94_ENERGY> 56.0899 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17693105067169298700 10967382 1 18337670819432463118 10980938 120 18339085886876665493 11086676 242 17693118278383271656 12382932 28 18412258415796595690 12423570 1 17603871100114066702 13140716 1 18267022932587976016 13172582 1 18269274547623193187 15490181 7 18196086874664590127 15775835 57 18336834198489517493 15852999 172 17683763908585378223 16945 1 18334863787932571068 18219364 16 18337121136949543217 193761 8 18337950215751036655 20510252 161 17548980412911754081 20511035 2 18055912336436640108 21501502 16 17834965548018340820 21639500 275 18339062810349791389 22802520 49 16754691065955435516 2334 1 18050851314436566540 23388829 49 17981038613736145691 23419403 2 16383325073396561222 23557571 272 14620500204624681873 23559900 14 17261605483342322700 25 1 18409729530499550165 2748010 2 18121780792200912494 2897 32 18411422855425514542 305870 269 18339349885510421952 350125 39 18050296065211865785 5084963 1 17982176930393480100 5255222 1 18408880767335834159 53812653 166 18412261765575472856 568465 68 18117306785077520954 63268167 104 18341614780752985737 7364860 26 18342170059710407935 81228 2 17257378435919500515 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.87 3.34 1.08 1.74 0.64 0.36 -0.52 -0.05 -1.58 0.31 0.17 -0.34 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 679.378 > <PUBCHEM_SHAPE_VOLUME> 184.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030143: Spathulenol
