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Showing structure for CHEM008010: Benfuresate
3034378 -OEChem-10091909203D 33 34 0 0 0 0 0 0 0999 V2000 -2.7931 0.3533 -0.0243 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -0.9722 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -1.0258 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 1.0150 1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 1.0534 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 1.2329 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.1260 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 0.4141 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -1.0939 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 2.3579 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 1.7922 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 0.1703 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 -2.2995 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -1.0375 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -2.2642 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -0.4181 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 0.5960 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 0.7701 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 0.4397 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 3.0721 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 2.9105 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.9707 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 1.0056 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 2.2756 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 2.5372 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 1.1442 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -3.2445 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -3.1965 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -0.9462 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -1.1455 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 0.1020 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 1.1187 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 1.3490 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034378 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 24 8 17 25 4 15 1 22 5 16 9 12 19 14 20 23 26 13 11 6 3 18 7 21 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 1.38 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.11 2 -0.36 26 0.15 27 0.15 28 0.15 3 -0.27 4 -0.65 5 -0.65 6 0.14 7 -0.14 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 3 6 10 11 hydrophobe 5 2 6 7 8 9 rings 6 7 9 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 002E4D0A00000002 > <PUBCHEM_MMFF94_ENERGY> 45.6331 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.563 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749118750928151547 10608611 8 18334571300891828533 10967382 1 18411698777252286466 10980938 120 18410293588285560250 11471102 20 18412261718325655279 11615757 297 18272653428891919435 12236239 1 17703788094470943827 12403259 415 18334568040642814605 12670545 47 17604163574634033843 13140716 1 18337102479659309730 13380535 76 18410012156243062154 13583140 156 16299204922111020655 13922767 16 18411414016715180794 14251717 144 18411700963195506755 14415576 193 18408605851001011799 15342168 16 18188777278714227677 15442244 35 18125724474127287730 15775835 57 18340488957944570933 16945 1 18337953385763617302 17802600 8 18409725145174494857 17834072 33 18201994452821539247 18186145 218 18342739615365481780 19050596 39 18413669115237946003 200 152 18201431472544909727 20559304 39 18272088258092317976 20645477 70 18341611465376304807 212847 35 18410013247106564064 21524375 3 18410011069621513482 21639500 275 18341037567081312181 22094290 62 18410008858124468450 22854114 111 18411980273566527641 22854114 59 18334014990989436679 23402539 116 17917983997316436245 23402655 69 18272086080897242271 23557571 272 16486116478331323694 23558518 356 17901379314685716818 23559900 14 18040436568520978411 25 1 18411699889691066110 2748010 2 18266465484793654662 3060560 45 18201440246725668382 44154327 71 18115314491330275149 474 4 18334017215576813185 5104073 3 18408886256953184451 6333272 397 18409449206452885371 69090 78 18411412942915665735 7364860 26 18342739568290120742 81228 2 17544187637558243002 8272917 22 18270123409676548191 9999458 23 17749111097470808590 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 8.29 2.27 0.94 10.29 0.42 -0.12 -2.73 0.17 -1.74 0.06 -0.14 -0.52 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.993 > <PUBCHEM_SHAPE_VOLUME> 192.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008010: Benfuresate
