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Showing structure for BMDB0006583 (Poly-N-acetyllactosamine)
119547 -OEChem-09032121193D 51 51 0 1 0 0 0 0 0999 V2000 1.3686 -0.2984 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.6570 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 2.5101 1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 1.5184 1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -1.0254 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 0.3250 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.7543 1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -1.3766 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 4.3712 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -2.2903 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -3.6824 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -1.9111 1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 1.2482 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3680 1.3503 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7268 0.1050 -0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9546 0.8795 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6444 -0.1571 -1.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3852 0.9944 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5494 0.0280 -0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7094 2.4903 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9021 -1.4341 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.4629 -0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7594 2.9524 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -2.3332 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -2.9876 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -3.2248 2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.5221 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 2.2436 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.7090 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 0.2350 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 0.6914 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 0.7945 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 0.2399 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 3.0929 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -1.5238 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -2.3250 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -1.6784 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 3.1706 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.5704 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -1.7566 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 2.6812 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 2.5393 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.2259 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -1.4373 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 3.7068 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -3.0082 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -2.1974 -3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 4.6349 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -3.2565 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -4.1795 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.4191 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 43 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 47 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 24 2 0 0 0 0 11 25 2 0 0 0 0 12 22 1 0 0 0 0 12 25 1 0 0 0 0 12 44 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 17 1 0 0 0 0 15 30 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 46 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> 119547 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 49 16 20 54 12 47 43 55 28 26 9 51 32 22 25 50 56 33 13 27 23 46 19 30 21 17 45 48 35 42 4 18 44 34 38 29 36 15 39 11 57 41 24 37 52 7 10 31 8 5 14 2 3 53 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 -0.57 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.36 23 0.28 24 0.45 25 0.57 26 0.06 3 -0.68 38 0.4 39 0.4 4 -0.68 40 0.4 43 0.4 44 0.37 45 0.4 46 0.06 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> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 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 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0001D2FB00000001 > <PUBCHEM_MMFF94_ENERGY> 66.4531 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.623 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18198064883625214792 10906281 52 18051424155910816505 1100329 8 17832129529389010186 11582403 64 17265758024815629496 12156800 1 16335754857614183622 12553582 1 18047207507095240291 12788726 201 18189042260895111368 13294875 104 17977934692685201712 14022347 108 17972059160255201115 14251757 17 17843980138563723062 15415430 2 18264506111843878883 16752209 62 18114169869824239851 20600515 1 17825657017994746629 20642791 13 18270676580047484577 20691752 17 18335710489316975107 20693207 138 18058190382990682988 21285901 2 18270964669104818623 23558518 356 18412829088022288705 23559900 14 17975687608951582944 3797600 57 14404358341257905511 484985 159 16695314813530275630 81228 2 18266193875261728073 9709674 26 18200603625687731230 > <PUBCHEM_SHAPE_MULTIPOLES> 465.52 6.81 4.69 2.06 2.29 0.63 -0.98 0.69 -1.02 -4.62 0.54 1.59 -0.83 1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 931.344 > <PUBCHEM_SHAPE_VOLUME> 269.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006583 (Poly-N-acetyllactosamine)
