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Showing structure for BMDB0006535 (beta-1,4-Mannosyl-N-acetylglucosamine)
70698368 -OEChem-12272222063D 51 52 0 1 0 0 0 0 0999 V2000 0.5486 1.0845 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 2.1286 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -0.6109 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -1.3878 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 0.0434 2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 0.5334 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -1.1217 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 1.1625 -0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 4.5563 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.4336 -2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -3.0165 -0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.0175 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 0.9581 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5105 -0.1115 0.6771 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8712 -0.1533 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3331 2.2968 -0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7410 0.7379 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9291 0.9047 1.1573 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2221 0.5179 0.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1048 -0.8771 -0.1802 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4652 1.2526 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8273 -0.9831 -1.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4971 3.3597 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -2.4061 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 -2.3775 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -3.0395 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 0.6381 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.0597 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.5862 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.6783 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.4164 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.9234 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 1.2516 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -1.6376 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 1.6610 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -0.3216 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 3.0552 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 3.5616 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 -0.6096 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -3.0995 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -2.7442 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.5510 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -0.8366 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 1.4247 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -0.4573 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 1.9230 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 5.2172 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -3.3487 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -3.1003 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 -4.0483 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 -2.4689 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70698368 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 36 23 47 35 10 37 54 60 12 61 44 2 40 17 4 14 57 29 15 65 55 59 51 16 41 33 20 3 25 42 32 45 31 48 39 24 6 38 64 27 22 5 11 28 30 34 9 18 43 62 19 63 58 7 52 46 56 13 8 50 26 21 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.3 16 0.28 17 0.56 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 39 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 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 2 13 14 15 16 21 rings 6 3 17 18 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0436C58000000001 > <PUBCHEM_MMFF94_ENERGY> 66.7558 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18130500821563473828 12236239 1 16660645115956818432 12363563 72 18115597078956586579 12403259 226 18413670214665119496 12553582 1 18194973061217828831 13034934 17 18129925884488081400 13140716 1 18335418019609452937 13402501 40 18343589559382090039 13583140 156 16702311161031743043 14386348 63 18343022168342079807 14659021 117 15322531437734086486 15961568 22 18187929525781254868 1813 80 18262247745346594323 19141452 34 18272657896022391355 200 152 17060329682896609816 20600515 1 17822292447867864428 20645477 70 17202757091149805092 20693207 138 17985562052234045628 21285901 2 18269264682568760925 22182313 1 18342463634121921887 23402539 116 18260537948693444464 23557571 272 18409453570239702911 23559900 14 18340204094771556540 5104073 3 18272651225653039530 7399639 24 18271799159997251344 9709674 26 18270683035008420628 > <PUBCHEM_SHAPE_MULTIPOLES> 465.52 10.01 3.98 1.47 2.18 2.06 0.02 -5.87 1.63 -4.32 -1.44 1.11 -0.62 2.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 950.909 > <PUBCHEM_SHAPE_VOLUME> 263.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006535 (beta-1,4-Mannosyl-N-acetylglucosamine)
