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Showing structure for FDB030612 (6-phospho D-glucono-1,5-lactone)
439452 -OEChem-03112022453D 27 27 0 1 0 0 0 0 0999 V2000 -3.4052 0.1532 0.4513 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 1.2537 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.4299 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -2.0803 0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.1066 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 0.4909 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 2.5657 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -1.1578 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 1.3714 -0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 0.2699 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -1.1943 -0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2375 -0.0271 -0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2656 -1.0638 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6066 0.2849 0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2867 -0.0028 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 1.4596 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -1.2296 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -0.0983 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -1.2168 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.3114 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -0.9053 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 0.8699 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -2.5832 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.9379 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 0.4294 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -1.3858 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 1.6655 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 16 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439452 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 17 27 32 6 35 28 3 11 31 14 30 10 19 9 36 2 34 22 13 23 18 8 20 21 4 29 7 24 15 16 25 12 5 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.34 15 0.28 16 0.66 2 -0.43 23 0.4 24 0.4 25 0.4 26 0.5 27 0.5 3 -0.68 4 -0.68 5 -0.55 6 -0.68 7 -0.57 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0006B49C00000001 > <PUBCHEM_MMFF94_ENERGY> -0.8706 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.953 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18340201903889842702 10465860 228 18059868220232915899 10498660 4 14117519775687246979 10980938 120 18412826888914182390 11471102 22 18261114071063629665 12251169 10 18408321107422443303 12346645 6 18413386518958097774 12390115 104 17762067935951191600 12932764 1 18336844025944370581 13705890 14 8286190660915604662 14251717 144 18410568513621806447 14289901 80 18408602587042255169 15501101 241 18186801361655402892 15775835 57 17632294592220140176 16945 1 18263906852700667364 18186145 218 18202293489101819613 20279233 1 17676206875300297459 20645477 70 18336536119517725119 20671657 1 18339924926139406476 20871998 22 18125158230493281934 21524375 3 18055355987774320500 21730867 7 18408887330051124015 23402539 116 8862676706793319048 2748010 2 18049980231229906516 276578 36 18272657878325135088 2838139 119 15051150407773956720 3248919 1 17561368344740471919 > <PUBCHEM_SHAPE_MULTIPOLES> 280.3 7.02 2.07 1.08 5.5 0.13 0.22 -1.05 2.28 -1.6 -0.21 0.68 0.07 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.755 > <PUBCHEM_SHAPE_VOLUME> 167.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030612 (6-phospho D-glucono-1,5-lactone)