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Showing structure for BMDB0006944 (1,4-beta-D-Glucan)
53477911 -OEChem-10231900113D 68 70 0 1 0 0 0 0 0999 V2000 0.3939 0.7789 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.4162 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1179 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 -0.8899 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 -0.2807 1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -2.0521 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -2.6440 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 0.3557 2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.6541 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 0.7085 -1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 2.4303 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -2.4455 -0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7485 2.9408 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 0.7448 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.0660 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 -0.1901 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 3.2264 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7083 -1.8508 1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.0158 0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2626 -1.5963 1.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4821 -0.1846 -0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6787 -0.5213 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3392 0.2921 0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4621 0.4762 -0.3505 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3445 -0.2170 -1.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2440 0.8385 0.9259 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3027 0.0838 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8276 1.4933 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1507 -1.3644 -0.7895 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1575 1.7397 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1378 0.5927 -0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4727 -0.7582 -0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2265 -0.9792 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.9374 0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1112 2.0946 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3936 -1.9229 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -2.0258 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 0.4491 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -0.9917 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.2082 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 -0.6014 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 1.0395 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.0025 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 1.6601 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -1.7222 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 1.8983 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 0.6496 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -0.8513 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -1.5912 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -1.6313 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -1.8470 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -2.7528 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 2.1823 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.0978 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -3.0078 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.9789 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 1.4963 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 -1.8984 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 -2.8757 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 0.2378 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 2.3135 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -3.1827 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 2.8393 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 0.6945 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -0.5897 -3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -0.3616 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 4.0121 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2882 -2.6047 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 52 1 0 0 0 0 7 20 1 0 0 0 0 7 55 1 0 0 0 0 8 22 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 30 1 0 0 0 0 13 63 1 0 0 0 0 14 31 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 35 1 0 0 0 0 17 67 1 0 0 0 0 18 36 1 0 0 0 0 18 68 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 33 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 35 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 34 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 36 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477911 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 8 26 38 79 4 75 74 82 36 1 66 78 81 86 31 71 45 52 89 88 34 37 55 20 77 65 54 47 51 42 50 3 64 60 83 73 43 28 62 24 49 10 23 67 7 44 30 35 85 76 11 59 19 61 14 6 41 68 39 72 84 2 33 22 25 56 87 15 70 12 46 80 48 40 58 9 27 69 32 21 16 18 90 57 63 29 17 53 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.56 25 0.28 26 0.28 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.56 35 0.28 36 0.28 4 -0.56 5 -0.56 52 0.4 55 0.4 56 0.4 57 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 34 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 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 19 20 21 22 23 rings 6 4 27 28 30 31 32 rings 6 5 24 25 26 29 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 15 > <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> 0330021700000005 > <PUBCHEM_MMFF94_ENERGY> 125.7033 > <PUBCHEM_FEATURE_SELFOVERLAP> 172.903 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 16628247044267597112 11991303 11 17417804106258276607 12166972 35 18341617039790349824 12236239 1 17675925413150518463 12422481 6 16806154463148682399 12516196 113 12757153484855136271 12633257 1 15430043162397958537 13583140 156 18058170699303290442 13782708 43 18201727262352719311 13811026 1 18343295989792927961 13911987 19 16558475312954296064 14840074 17 16225769614223344199 14856354 85 15357702989814569683 15183329 4 18272089383421163723 1577012 14 17967821539172587917 17349148 13 16773810164265389546 17844677 252 18342461451766715729 18681886 176 18261386784824001897 20511986 3 17749935693164448597 20715895 44 17917149394939853044 21033648 29 18041005067572081408 21521721 280 16128651989661621675 23559900 14 18060137648575396026 23569914 2 17619855791717894017 23569943 247 17315060061849376570 2747138 104 18115880757989927307 2838139 119 18341324518442492749 34797466 226 18059862817090353897 404807 14 17262450496150055358 4073 2 18187928438826838186 4098825 35 18343016735736081672 4340502 62 18413387661546609522 504579 68 18261941991368399399 59755656 215 18334856074171593159 6669772 16 16987412374108617122 77296 10 18412266103756523847 > <PUBCHEM_SHAPE_MULTIPOLES> 635.22 17.71 2.49 1.69 10.27 0.87 0.29 1.79 0.81 0.8 -0.33 -1.2 -0.15 1.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1327.235 > <PUBCHEM_SHAPE_VOLUME> 346.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006944 (1,4-beta-D-Glucan)
