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Showing structure for FDB000867 ((+)-Asarinin)
11869417 -OEChem-12282200473D 44 49 0 1 0 0 0 0 0999 V2000 -0.9323 0.5362 -1.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 2.1965 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -2.3993 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 0.6061 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -0.9300 0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -1.7721 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.4852 0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2022 0.3048 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6251 1.3717 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4378 0.7708 1.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3295 0.1438 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 2.6616 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 0.7858 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.0552 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.6004 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.7736 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.6428 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 -1.3351 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -1.0870 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 0.0760 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 1.1240 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -2.0174 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -0.2481 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 -1.2821 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -2.2923 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.5704 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 1.5005 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -0.6035 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.3454 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.6295 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 0.7869 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.8894 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 3.0425 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 3.4948 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -1.2875 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.8430 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 2.7207 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -1.8923 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 1.7814 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -3.0870 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -2.8249 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 -2.7713 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -0.4169 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -0.7035 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11869417 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 15 2 7 6 13 4 5 9 16 3 11 14 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.56 26 0.56 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.36 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 5 3 5 19 23 25 rings 5 4 6 20 24 26 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00B51CE900000001 > <PUBCHEM_MMFF94_ENERGY> 80.0142 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.64 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18188770686213987863 10087517 78 10447931659472595243 10299344 5 18408045099865286475 10319926 262 18272079496949988649 10595046 47 18187647977467469340 11045515 52 18041840610774187020 11089746 13 11095878263692594308 11456790 92 17632309999655351547 11524674 6 17060618906537895695 117089 54 17754748444428159435 11796584 16 18337952281740569159 12166972 35 17967537844568151964 12236239 1 18334016060436553476 12516196 113 18413106169215482432 12592606 108 18342736356540858543 12596602 18 17274819211756365027 12633257 1 14979945995524253504 12788726 201 18128815240273666352 12969540 114 14706930643992322408 13103583 49 18131360704539593457 13167372 99 10015864280165668602 13288520 33 18409167714844775645 13402501 40 18411138039054639443 1361 2 17676213515488679020 13673619 4 18409166623490767177 13685833 64 18413671326644839755 13690498 29 18259699000205395733 13740256 8 18411418414619377497 13782708 43 17676763172386502362 14251764 18 12103837965271628330 14251764 30 18411417310585792598 14341114 176 18342457084344099425 14420673 8 18341334414226367275 14461889 52 18337665425844927632 14556957 393 15502664754124400639 14617045 38 18407479959579212891 14739800 52 11382389081195516178 14767858 380 17968103036167187462 14856354 85 18343027683628811837 14955137 171 17917711322548906160 15183329 4 18408602548203232203 15352257 5 18412546500427612670 15461852 350 12252198367679017744 15537594 2 17489297560858296806 15799311 1 18337968817238447931 15927050 60 17696187393874089692 17492 89 18124312697725597934 17844677 252 18412267237480456785 1813 80 17385996287128370389 18335252 98 18412547635184636906 18608769 82 18412258463521127842 18769570 83 11384116345142735823 19489759 90 9583513226748272925 20157964 124 7853581218451106440 21033648 29 15984812684783842441 21267235 1 18413111666615300529 21304304 249 18270961371150755855 21344244 181 17988655073560917030 21403212 168 11959735928058663156 21623969 137 17775007869033116046 21774942 28 12757691111502656102 21859007 373 10807670960279576074 22849341 161 16559029415427939216 22950370 63 18410572864223256144 23035841 295 18408323267701251131 23516275 137 18193861257167656571 23522609 53 18192461647463478804 23559900 14 18337944697372085137 2916195 48 10375875186494419143 3004659 81 18261109660722924058 335352 9 18410006616890265373 4107672 100 18041841697421589853 4325135 7 18113338604942889270 437795 51 18200592626851402064 439807 62 18260828176650344355 44880168 125 17346594128300807238 46194498 28 17603865650080533004 465052 167 18202567289109109422 474113 269 17986099929155824079 497634 4 18262237720524134821 5104073 3 18201711838750340800 5207 217 15140684691373700152 5385378 56 14692304914797600335 54039377 194 18130509622896255030 57724786 102 13110664087183865154 636775 8 18272099254206180502 7495541 125 18412543227957730776 8863177 126 18271240633395986083 999808 66 18113912576194180627 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 17.2 2.35 1 2.31 0.18 0.12 10.01 1.22 -1.4 -0.38 0.39 -0.13 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1138.344 > <PUBCHEM_SHAPE_VOLUME> 262.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000867 ((+)-Asarinin)
