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Showing structure for CHEM025981: Artemorin
5281428 -OEChem-10012102433D 38 39 0 1 0 0 0 0 0999 V2000 2.3796 -1.3171 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 1.3730 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -0.6368 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.7444 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1885 -0.7698 0.1634 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4343 1.6195 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 1.3405 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 0.8636 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -1.2826 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 0.6056 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8786 1.3107 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -0.8714 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.8869 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.9193 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.4182 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -2.5671 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.8728 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 1.9393 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 1.0116 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -1.0347 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 2.6729 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.5275 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 2.1039 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 0.4008 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 -0.9047 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 0.6423 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -1.1825 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -0.9303 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -1.6587 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -2.8886 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -3.5130 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -1.9225 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -2.8147 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.8033 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 1.8009 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 1.9248 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 2.5083 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 2.2841 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281428 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 4 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 10 0.42 11 -0.28 13 0.14 14 -0.28 15 0.71 16 0.14 17 -0.3 18 -0.3 2 -0.68 25 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 0.14 5 0.42 7 0.14 8 -0.12 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 2 donor 1 3 acceptor 5 1 4 5 8 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050969400000001 > <PUBCHEM_MMFF94_ENERGY> 43.2644 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18341046410587889988 10863032 1 18272368693766051085 10967382 1 18341050701001599942 11132069 177 18340761619685378385 11578080 2 16772373235522222635 12011746 2 18409725154291723237 12403814 3 18040991856395155429 12730499 353 17756981217309557933 13027679 85 18128817628597287769 13140716 1 18413101775827747176 14115302 16 18410865360181208388 14251745 187 18267855275711521507 15196674 1 18342175600186337357 15219456 202 18272086145221622224 15775835 57 18335141934394049151 16945 1 18198614441517042814 17357779 13 18051956298216876351 18186145 218 18411694348993493164 200 152 17561361777218563518 21249577 43 18413107285711650825 21267235 1 18341902912713175679 21501502 16 18340199799461239254 21524375 3 18336266717456784335 221490 88 18341056315119922330 22721475 48 18267865175632341401 22802520 49 18193559088852857291 23402539 116 18130781231366988230 23419403 2 17273682346544717315 23557571 272 18199199558007955110 23559900 14 18272647931750550890 238 59 17687706521333857805 25 1 18340202973489576247 2748010 2 18271527606452801980 2871803 45 18337095839898086079 335352 9 18342459184118747196 4028521 119 18334563655818523359 5104073 3 18413106190727229770 69090 78 18412259527918558679 81228 2 18117833519861414179 8809292 202 18410295821847895762 9709674 26 18340487893146297686 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 6.61 2.63 1.05 3.18 0.5 -0.05 -0.85 0.45 -1.06 -0.28 -0.25 -0.09 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 726.123 > <PUBCHEM_SHAPE_VOLUME> 202.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025981: Artemorin
