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Showing structure for BMDB0006603 (3-b-Galactopyranosyl glucose)
53477867 -OEChem-09032121213D 45 45 0 1 0 0 0 0 0999 V2000 -1.0867 0.8421 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 -1.0526 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -0.9622 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -2.5634 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 1.5056 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 1.5693 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 3.2331 -1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -2.5454 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 1.2653 1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 1.7367 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.8411 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -0.5603 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3105 -1.1451 0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5118 0.9654 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -0.5847 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2220 1.3901 -0.8145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2856 -0.5758 -0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9763 0.3477 0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0478 2.9041 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -1.7629 -0.5631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4292 0.7227 0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5676 1.7800 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -2.6684 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 -0.9722 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.9516 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 1.3568 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -0.9561 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.0062 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 0.0325 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -0.1275 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 3.2868 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 3.4039 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.4324 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -0.1674 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 -0.5699 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -2.7579 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 2.4658 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.7896 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.5791 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 2.0966 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -2.2023 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 4.2010 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -2.7820 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 1.4858 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 2.4156 -1.6449 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 43 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 23 1 0 0 0 0 20 33 1 0 0 0 0 21 22 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 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477867 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 36 44 41 16 27 46 4 7 25 28 45 38 14 33 22 40 15 39 31 10 21 24 9 3 29 8 20 30 32 5 11 34 26 13 2 6 12 42 47 23 17 35 19 37 18 > <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 0.34 21 0.28 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 0.06 42 0.4 43 0.4 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> 4 > <PUBCHEM_CONFORMER_ID> 033001EB00000001 > <PUBCHEM_MMFF94_ENERGY> 59.2284 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.608 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18129673009619590320 10366900 7 18270959171578191675 10498660 4 18186798076032295421 10608611 8 18337947870719433253 10616163 171 18337674216751535656 10906281 52 18188501275936963949 12633257 1 18196937664978900195 13140716 1 18050843626561164569 14223421 5 18337390435472404069 15219456 202 18341610391238607891 18186145 218 18196653995162916891 19049666 15 18123747552431322007 19784866 170 18336835289632893131 20600515 1 17168144589476689255 21501502 16 18341609287479544019 21524375 3 18338790221549691666 21618674 68 18409448072750051597 23114952 82 18268999682774860806 23419403 2 15970129600612088946 23526113 38 17693084172143211727 23557571 272 18260272927762786125 23559900 14 18265610983558919110 238 59 18052782950176588293 2748010 2 18118679912066214613 350125 39 18265338313133068978 6049 1 18193842535361916661 621550 34 18413387627228679383 6287921 2 18265068950038473685 7097593 13 17534032243521736632 7364860 26 18200593592691619946 81228 2 18188221914005015819 9709674 26 18196085543583619663 9862522 239 18197186296567356746 9925002 15 17190093259211829286 > <PUBCHEM_SHAPE_MULTIPOLES> 408.77 7.74 3.77 1.35 0.77 1.25 0.11 -2.92 -1.4 0.79 1.83 0.53 -0.34 1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.785 > <PUBCHEM_SHAPE_VOLUME> 236.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006603 (3-b-Galactopyranosyl glucose)
