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Showing structure for BMDB0011648 (1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide)
11507134 -OEChem-03122011263D 34 35 0 1 0 0 0 0 0999 V2000 -1.9507 0.3581 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -2.4254 0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -2.2376 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 2.4952 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -1.7713 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 0.1914 -0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 0.1527 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -1.1340 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9358 -0.5283 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9832 -1.1547 0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1786 0.1427 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4148 1.3488 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -0.4401 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 1.5333 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 0.1766 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 1.6270 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 2.2499 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -0.5845 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -0.5016 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -1.2931 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -1.2515 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 0.0693 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 1.5283 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 1.2162 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -1.4813 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -2.3377 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 -2.1114 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 2.0007 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 2.2063 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 1.7246 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 3.2896 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 3.2508 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 -0.2862 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 1.1301 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11507134 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 44 69 36 6 58 55 60 24 17 68 35 59 57 7 65 9 45 67 19 12 32 56 23 70 15 30 33 66 51 76 40 29 52 4 41 18 43 50 61 2 16 73 53 10 75 25 11 46 48 74 14 49 22 31 8 34 63 27 54 42 3 62 28 64 72 13 37 5 26 21 38 47 20 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.28 11 0.28 12 0.28 13 -0.05 14 -0.05 15 -0.12 16 0.28 17 -0.29 18 0.62 2 -0.68 25 0.15 26 0.4 27 0.4 28 0.15 3 -0.68 31 0.15 32 0.4 33 0.37 34 0.37 4 -0.68 5 -0.57 6 -0.57 7 -0.8 8 0.28 9 0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 7 donor 5 1 8 9 10 11 rings 6 6 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00AF95BE00000001 > <PUBCHEM_MMFF94_ENERGY> 46.6298 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.914 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18410009923276403352 10366900 7 18051132797950438368 10608611 8 18339921627172370153 1100329 8 16681193609526631192 11578080 2 16772361072296081657 12403259 226 18269270338913582017 124424 183 18342174453435571588 12500047 106 18335417958793445644 13296908 3 18412543245126660708 13675066 3 17988639714102913056 14115302 16 18114194016393972828 14866123 147 17046558072526583306 14965852 173 18410857693780207109 15196674 1 18411982455826690838 15209289 33 18333454257017808699 15219456 202 18338514261121182168 15375358 24 18341892987644770918 15442244 35 18412265042762380152 15653759 3 18409167739939372192 16945 1 18262785268745502525 17804303 29 18336271214202718551 18186145 218 18259978258483115684 19049666 15 18339359772398452432 200 152 17917141810344080831 20281475 54 18407759235927657204 20510252 161 18338234998358480457 21501502 16 18337961215235829421 21524375 3 18338238151028142189 2306618 200 18060146453063187097 23402539 116 18412537691517727892 23559900 14 18267578185859788912 3084891 72 18196651800360898961 3286 77 18339358690135116255 4214541 1 18411982459567945596 5104073 3 18412260645111261920 74978 22 18409730702746092448 81228 2 17824824687972127227 8809292 202 18409169904602947896 9709674 26 18265898136482563890 > <PUBCHEM_SHAPE_MULTIPOLES> 331.12 7.99 2.44 0.82 4.59 0.28 0.03 -0.61 -0.13 -1.19 0.31 -0.29 -0.11 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 693.851 > <PUBCHEM_SHAPE_VOLUME> 186.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011648 (1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide)
