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Showing structure for BMDB0063906 (Hydroxyprolyl-Lysine)
131750767 -OEChem-09042101423D 39 39 0 1 0 0 0 0 0999 V2000 -4.7507 -1.8480 -1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 0.5562 1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 3.5836 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 2.5711 -1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -1.3029 1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.1895 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 -2.2063 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -1.1481 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5742 -0.7991 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -0.6568 -0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1822 -0.4767 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.0508 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 1.2094 0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3509 0.8790 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -0.3859 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -0.6564 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 2.4932 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 -1.9510 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -2.0718 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 0.1466 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -1.5877 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.1791 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 0.5722 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -0.8138 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -1.0301 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.3352 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.7709 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 1.7300 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -0.3448 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -1.2510 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -0.2937 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -1.9550 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 0.1904 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -0.7083 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -1.8958 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -2.7968 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -3.0415 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 -1.4384 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 4.4156 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750767 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 35 16 21 59 4 76 13 57 70 9 11 69 60 62 3 23 45 55 48 49 43 37 34 5 15 33 24 56 19 2 58 44 46 12 40 25 39 65 29 6 42 67 52 66 14 38 22 51 72 63 61 54 64 27 36 75 50 8 73 41 28 18 68 10 7 26 53 32 71 20 30 74 31 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 0.28 11 0.27 12 0.57 13 0.36 17 0.66 18 0.27 2 -0.57 25 0.36 29 0.37 3 -0.65 32 0.4 37 0.36 38 0.36 39 0.5 4 -0.57 5 -0.9 6 -0.73 7 -0.99 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 3 4 17 anion 5 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 07DA5B6F00000001 > <PUBCHEM_MMFF94_ENERGY> 21.6016 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.956 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 18060134349481512416 11132069 177 12463572906539532401 11265709 11 18410297982480157264 11809386 21 17972317309955890042 12363563 72 18409175398288158070 12555020 224 18409161134607491703 12760667 363 18335983061085132226 12788726 201 18045209449649336504 12892183 10 14692300499793070590 13134695 92 18339924934297415645 14178000 29 18412539946549618470 14251764 38 11460437905941234014 14508225 48 18186801353530205444 15806764 133 17168706474584254253 17041 50 17895186770502677069 1741750 31 9294993666707344524 17492 89 18124029298165857815 17539 30 18191581956873033508 1813 80 18272380775667395284 18186145 218 17749944609147283545 18222031 100 18342173376021213894 19784866 140 17894629214975393426 19784866 34 8358263643900644446 20645477 70 18262793106939524374 20671657 53 18411984692929853473 21069387 34 18270682090316341663 23175994 123 18041002851342257749 23198884 109 14562816530143918170 23402539 116 18343300336215396390 23419403 2 17773567529943548936 23526113 38 17314522610847414456 23559900 14 18269547394073546283 2871803 45 18259983739557964522 3027735 51 18118400648939860162 314173 85 18410571773828863026 57262259 84 18115583743178247116 59682541 52 18264476459695129607 6049 1 17460321190322848849 77188 2 18412824703140676472 9971528 1 18340480170505092232 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 10.6 2.87 1.18 9.74 2.64 0.09 -11.5 -1.67 1.93 -0.42 -1.17 0.01 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 655.341 > <PUBCHEM_SHAPE_VOLUME> 198.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063906 (Hydroxyprolyl-Lysine)
