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Showing structure for FDB002150 (Floribundine)
5319512 -OEChem-03252315473D 40 43 0 1 0 0 0 0 0999 V2000 1.7543 -2.4899 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -4.1389 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 1.8621 -0.3090 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2527 1.4850 0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0039 -0.0265 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 2.1933 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -0.9208 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.0565 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 -0.4096 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.5151 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 1.7762 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.4440 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9084 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -2.2996 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 3.2842 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -2.7901 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 2.7042 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 0.0985 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 2.3321 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 1.0321 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.7692 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 1.7774 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 3.2797 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 1.9596 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 1.3910 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 1.1632 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -0.5348 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -1.0077 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -2.9856 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.9203 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 3.5783 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 3.5177 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 3.7234 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -0.8750 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 3.0557 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.7430 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -4.5878 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -3.5813 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -3.0858 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -1.8793 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319512 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 11 -0.14 13 0.08 14 -0.15 15 0.27 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.28 29 0.15 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 0.41 5 -0.14 6 0.14 7 -0.14 8 0.27 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 cation 6 11 12 17 18 19 20 rings 6 3 4 5 7 8 9 rings 6 4 5 6 10 11 12 rings 6 5 7 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00512B5800000001 > <PUBCHEM_MMFF94_ENERGY> 77.1838 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.608 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17910653682988105640 10411042 1 17257371276684291306 10616163 171 18193559097780213378 10967382 1 18410011060973140873 1100329 8 17978511936015393187 11370993 70 18410845564629565593 11680986 33 18337961065049000673 12035758 1 18194965141403571930 12173636 292 18339636870856632196 12553582 1 16897649584888971542 13140716 1 17977104883328188371 13583140 156 16950827198341365513 138480 1 17689995635496056835 14081887 123 17406823455398967128 14223421 5 18409735045226904633 14790565 3 17331980317661773128 15006816 218 18411419483965974876 15042514 8 18048316931439249810 15442244 35 18263636432948859480 15475509 8 16549479864782987101 16110190 28 18191840411568265274 16945 1 18338240465255664501 19591789 44 18337675187714935310 20510252 161 18198909303801898625 20905425 154 18342181080612404983 21267235 1 17830741215886314162 22182313 1 18262241015185712461 2334 1 18337953385373071315 23402539 116 18055065734258951343 23419403 2 16666527348625861654 23559900 14 18127414664967329432 238 59 17684604871729789181 2748010 2 18264491693622400263 3091708 16 9337648124409759121 335352 9 18410009931818748476 34934 24 16970262423761765220 350125 39 18338526243984953593 352729 6 18265617778118111917 54173680 148 17905045103088622448 5939293 188 17906729198488810851 6438718 38 17771917296392205799 7097593 13 18043505331760603914 7364860 26 18268994193590540836 7832392 63 17907574731884495505 90525 40 18194402431630533054 9709674 26 18411420596399622663 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 5.62 4.6 0.76 1.14 2.21 0.08 -3.4 -0.57 -0.72 0.67 0.23 0.12 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 922.425 > <PUBCHEM_SHAPE_VOLUME> 221.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002150 (Floribundine)
