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Showing structure for BMDB0006575 (Lacto-N-biose I)
5288905 -OEChem-09032121193D 51 52 0 1 0 0 0 0 0999 V2000 0.2199 -0.4335 -0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 0.7283 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 0.8950 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 2.3696 -0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -2.3925 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -1.2921 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -0.0274 1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 1.3980 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 3.2891 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 2.7676 2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -3.7509 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.1096 0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 0.0997 -0.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9827 -0.9700 -0.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4090 1.3387 -0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4042 -0.4357 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7541 1.8037 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5385 -1.0171 -0.9592 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8737 -0.9080 -0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2807 -0.3841 0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1058 0.5151 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8945 0.9773 1.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3709 2.9262 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 2.4213 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -3.4059 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -4.4030 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 0.3926 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.3230 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 1.1120 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -1.0704 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.1802 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -0.5212 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.6084 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -1.1290 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 0.5598 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 0.3303 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.9379 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 2.6031 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 3.8094 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 2.5619 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 3.1147 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 2.0407 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -2.4336 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 -2.1915 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 0.1879 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 1.4916 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 2.4954 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.1781 3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -4.1177 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -4.4373 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -5.3954 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 44 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 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 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> 5288905 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 24 34 38 29 5 22 26 6 39 14 36 32 12 21 2 35 8 31 28 30 27 18 9 13 4 37 19 33 25 16 23 15 10 3 7 11 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 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> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 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 2 13 14 15 17 20 rings 6 3 16 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0050B3C900000001 > <PUBCHEM_MMFF94_ENERGY> 67.1048 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18271525402691454644 11552529 35 17844817090256378979 12500047 106 18408885101005470974 12553582 1 17757850183292175127 12633257 1 18342742918401386074 12788726 201 18190728911922517195 13004483 165 18052523654564669479 13140716 1 17974577102260042627 13583140 156 18130504249084389662 14081887 123 18265041612518607682 14178342 30 18189323727403219474 14223421 5 18198057186859145594 15042514 8 18189345718110853459 17980427 26 17835487498082391581 20681677 76 18129376171560737890 21033648 29 18410286982847996529 23557571 272 18118675754184430994 23559900 14 18410574024175539220 469060 322 16978116174846548926 49207404 50 17912923074348602122 495365 180 17702360928114716928 6287921 2 17837784678594047568 7399639 24 17767675423534536648 7808743 9 18261114110188295236 81228 2 18190462843072306707 84936 182 17834385723223134181 9709674 26 18342451586326894606 9981440 41 17054098900942202896 > <PUBCHEM_SHAPE_MULTIPOLES> 465.52 8.43 4.69 1.45 4.17 3.23 -0.61 -3.07 0.87 -4.86 -0.77 0.63 -0.43 2.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 950.838 > <PUBCHEM_SHAPE_VOLUME> 262.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006575 (Lacto-N-biose I)
