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Showing structure for CHEM026015: Mangiferol
5281647 -OEChem-10012102443D 48 51 0 1 0 0 0 0 0999 V2000 3.3049 0.4997 -0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -0.9893 2.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -1.6340 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.4608 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 2.3245 -2.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 1.7086 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -1.4060 -0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -2.1108 -1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 2.0140 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1602 1.3671 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3658 -0.9659 -0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -0.8639 1.1401 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8764 -0.4971 1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6480 0.2226 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4973 -0.0716 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6352 0.9891 -0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2232 -0.1888 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 1.3504 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.5850 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -1.3442 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 0.1945 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -0.9597 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -1.7302 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 0.9904 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 0.4959 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.6759 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 1.1847 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -1.1634 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.6928 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -0.4789 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -1.8580 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 0.2893 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 1.1473 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 -0.9511 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.9098 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.4811 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 1.7654 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.1274 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 -1.9119 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 1.2476 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -2.6317 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 1.9459 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 2.1567 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -1.5408 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 2.0982 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 -2.0770 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 2.1525 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2437 -1.7819 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 30 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281647 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.42 15 0.28 16 0.28 17 -0.14 18 0.28 19 0.08 2 -0.68 20 0.08 21 0.09 22 0.08 23 -0.15 24 0.4 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.45 44 0.45 45 0.15 46 0.15 47 0.45 48 0.45 5 -0.68 6 -0.53 7 -0.17 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 7 21 22 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 114 > <PUBCHEM_CONFORMER_ID> 0050976F00000001 > <PUBCHEM_MMFF94_ENERGY> 96.0487 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.508 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18337378345683039031 10670039 82 18129959892240065348 10906281 52 18341347629924938379 11488393 25 16270826423724171055 11578080 2 17899123920152749149 11646440 116 17060341855366703291 11719270 70 18201997698936535663 11963148 33 18201427112790310071 12166972 35 18334292063551459116 12236239 1 18335416859635278442 12516196 113 16989122067455691713 12596602 18 17821733857654551523 12616971 3 18187359934984635782 12730499 353 15985105215053981966 12788726 201 18340773654453138065 12838862 33 17916567766785643409 13140716 1 17843947372601165299 13533116 47 17312819347393130426 13617811 41 18202285814090694525 13782708 43 15357687570396128568 14294032 229 18127988411909740913 14856354 85 18340770438050127847 15131766 46 17533219914497553980 15183329 4 18341619234692523029 15196674 1 17988363668450284711 15238133 3 18342173371156398090 15840311 113 18410570713663439848 1601671 61 18201719548168884093 17844677 252 17240758450061024413 18681886 176 18131346453274005512 20157964 124 17458347459582225932 21033648 29 15554152693161508123 21267235 1 17989207097180073639 21344244 78 17969202500909617456 21781051 124 18200324323827744911 22122407 14 17894928320572061429 221357 26 15267064722639273298 22149856 69 17916884443256322563 22956985 138 17982451490885340718 23081809 10 18408040723826218845 23522609 53 18263947513135875381 23559900 14 17418089953110689177 23569914 2 16158444425695816437 23569943 247 14347456196543945449 3004659 81 18411141316673232038 335352 9 18059850680641669997 350125 39 18202279204167661617 3545911 37 17632574951175383511 3633792 109 17241034419512224803 397830 11 15792592892267269825 4093350 32 16153694385529467587 4325135 7 18410011027014316365 4340502 62 17313108548599502658 469060 322 17917724456738233473 5104073 3 18130783529681024339 59755656 215 17346600763782257023 8988823 20 16950562164757679930 > <PUBCHEM_SHAPE_MULTIPOLES> 552.82 17.34 1.83 1.66 9.39 0.02 0.27 2.18 0.96 0.3 0.32 -3.29 0.34 -2.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1230.448 > <PUBCHEM_SHAPE_VOLUME> 291.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026015: Mangiferol
