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Showing structure for BMDB0000585 (Glucosylgalactosyl hydroxylysine)
122304 -OEChem-09232116273D 67 68 0 1 0 0 0 0 0999 V2000 0.9924 0.2391 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 2.4676 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 0.3764 -1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.3671 -0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 2.8415 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 4.4319 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -2.2463 -1.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -2.0928 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -2.0806 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 4.2876 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 2.0035 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -4.4488 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -4.3270 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 0.0145 -3.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -3.6431 2.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 1.4722 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8272 2.5191 0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1912 1.2378 0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0378 3.7796 0.8323 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7050 -0.1735 -1.0637 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5103 3.4027 1.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7674 -1.7024 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6602 -2.3037 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0307 -1.6222 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8854 -0.0945 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4363 4.6090 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 0.0938 -0.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2311 0.6045 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.4075 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 0.6577 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -1.8277 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -3.3468 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7582 -4.0886 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 1.8506 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 2.0935 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 0.7508 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 4.4815 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 0.1592 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 2.9254 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -1.9696 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -3.3883 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -1.8985 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 0.2190 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 5.4717 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 4.8780 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 0.6147 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 0.3733 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 0.3208 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 3.5088 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -1.9705 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -1.6782 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 5.3104 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -3.2122 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -2.4859 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 1.7306 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 0.5317 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -3.0481 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -1.3047 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -1.5006 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 5.0707 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -3.7464 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 2.4284 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.1366 -3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 0.4791 -4.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -3.1783 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -4.6422 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -4.9203 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 19 1 0 0 0 0 6 52 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 23 1 0 0 0 0 8 54 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 33 1 0 0 0 0 12 67 1 0 0 0 0 13 33 2 0 0 0 0 14 30 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 32 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122304 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 57 37 16 34 51 39 42 50 38 40 20 54 45 32 56 13 33 48 59 61 12 17 30 55 47 31 25 18 53 46 49 29 60 43 14 2 52 26 28 21 36 58 27 7 22 41 5 3 44 11 19 10 8 15 6 9 4 35 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 -0.68 11 -0.68 12 -0.65 13 -0.57 14 -0.99 15 -0.99 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 3 -0.56 30 0.27 32 0.33 33 0.66 4 -0.56 49 0.4 5 -0.68 52 0.4 53 0.4 54 0.4 57 0.4 6 -0.68 60 0.4 62 0.4 63 0.36 64 0.36 65 0.36 66 0.36 67 0.5 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 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 3 12 13 33 anion 6 2 16 17 18 19 21 rings 6 3 20 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001DDC000000001 > <PUBCHEM_MMFF94_ENERGY> 82.4186 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.24 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17830999253168923565 11227688 84 17983571089921042740 12553582 1 18343302561071454173 12633257 1 18125179357332208411 12788726 201 18270392798583347009 13140716 1 18124598840645437388 140371 6 18411699928045572221 14363568 33 17472430223000114832 14790565 3 18123757452437162105 15775530 1 17830712598614244711 19319366 153 17979355253335060233 19591789 44 17619068777582757316 20764821 26 18193842775737634363 23558518 356 18052537668847335967 3380486 77 17537117455700783745 392239 28 18267025149371141656 5309563 4 18125163985221665041 6004065 56 18270390707446418695 > <PUBCHEM_SHAPE_MULTIPOLES> 592.86 8.13 7.16 1.75 8.26 1.09 -0.72 -0.91 -0.66 -6.39 3.97 -2.25 -0.64 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1201.294 > <PUBCHEM_SHAPE_VOLUME> 338.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000585 (Glucosylgalactosyl hydroxylysine)
