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Showing structure for CHEM018680: Cellobiose
20056755 -OEChem-10091913353D 45 45 0 1 0 0 0 0 0999 V2000 1.1860 -0.7611 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.0828 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 1.1610 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 2.7076 0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -1.1781 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -1.5638 0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -3.1612 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.2239 -1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -1.4193 -1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 3.6665 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 -2.8910 0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 0.7738 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2265 1.2934 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5994 -0.7519 0.1929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0962 0.6612 -0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3965 -1.2510 -0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2537 0.5303 -0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0711 -0.3858 0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3175 -2.7743 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 1.7044 -0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4754 -0.7824 0.2348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2763 2.8601 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 -1.7450 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 1.2271 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 1.1089 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -1.1850 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 1.0096 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -0.9064 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.0852 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 0.1019 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -3.1658 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -3.2196 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 1.3624 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 0.0906 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 0.7872 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 2.8929 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -0.8103 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 3.4953 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 2.4956 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -2.0619 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 2.9566 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -4.1329 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -1.3453 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.1556 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 4.3901 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 44 1 0 0 0 0 10 22 1 0 0 0 0 10 45 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20056755 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 9 13 3 22 5 8 7 16 4 15 37 27 38 36 12 11 39 30 26 40 21 23 25 31 2 33 24 18 20 17 19 34 28 6 35 29 10 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 -0.68 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.34 22 0.28 23 0.45 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.06 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 6 > <PUBCHEM_CONFORMER_ID> 01320AB300000001 > <PUBCHEM_MMFF94_ENERGY> 58.5543 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.603 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18261683657100557418 10616163 171 18411702045564182270 11322862 65 18046633304770738845 12363563 72 17677340536012701203 12403259 226 18409446998913327370 12553582 1 18266187308298995615 12633257 1 18045488721703515048 13140716 1 17976819014927221858 133893 2 16299819596245299501 13583140 156 17275383222708951457 14178342 30 18335979770881584296 14223421 5 18411984641469412691 17357779 13 18335127739648377573 1813 80 17676778672933808341 19049666 15 18267304239971031248 20600515 1 17169262844220665861 221490 88 18341052926364676862 22182313 1 18343861105026642060 23402539 116 18114732845637038283 23557571 272 18187367640546341711 23558518 356 18259709982051831425 23559900 14 18411131407756671928 2748010 2 18342171151396836188 350125 39 18339929315659760632 495365 180 17772163359537783608 5104073 3 18341044134603364232 59755656 215 18336826394803050375 621550 34 18342176721188684578 7399639 24 18340197604807044600 81228 2 18041008336384987313 9709674 26 18340204068632513783 > <PUBCHEM_SHAPE_MULTIPOLES> 408.77 8.5 3.87 1.16 1.18 0.61 -0.22 -2.67 1.73 -2.68 -0.64 -0.28 -0.05 2.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 816.851 > <PUBCHEM_SHAPE_VOLUME> 237.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018680: Cellobiose
