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Showing structure for CDB005013 (Dihydrozeatin-9-N-glucoside)
156907999 -OEChem-12282219283D 52 54 0 1 0 0 0 0 0999 V2000 3.3597 -1.1728 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 2.4402 0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 2.1866 1.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 0.0208 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -3.4567 -0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5887 -1.6195 -1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.1318 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.8975 1.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 1.3187 -1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -0.0238 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 1.2925 -1.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.2059 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8267 1.2805 0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6809 0.0613 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4894 -0.0891 0.4348 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7340 -1.1437 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2922 -2.5470 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 0.4555 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -0.9353 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.0319 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 0.4183 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 -0.2318 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1827 0.1740 0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6910 0.4073 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 1.6826 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 -0.2089 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 -0.4546 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 1.0829 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.7055 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.2584 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -0.3715 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 -0.9183 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -2.8472 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -2.6105 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 2.5499 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 1.8295 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 0.2312 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -1.5183 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 0.0526 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -1.3248 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -4.3428 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2627 1.2650 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 0.1152 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 1.4990 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.6801 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.3826 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 0.2443 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6176 0.1438 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0782 -1.5479 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1765 -0.1714 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9059 -0.1101 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8725 -1.8007 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 6 26 1 0 0 0 0 6 52 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156907999 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 46 20 5 44 45 50 36 47 28 49 19 38 42 24 43 13 41 22 26 14 17 34 21 8 40 6 25 48 16 12 31 27 33 18 10 35 23 4 7 39 11 32 3 2 9 30 37 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 24 0.37 25 0.47 26 0.28 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 4 -0.68 41 0.4 45 0.4 46 0.15 5 -0.68 52 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 19 cation 3 7 9 18 cation 3 9 11 25 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 9 11 18 20 21 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095A39DF00000001 > <PUBCHEM_MMFF94_ENERGY> 60.9991 > <PUBCHEM_FEATURE_SELFOVERLAP> 102.121 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18339364171611073324 10299344 5 17775284976360317639 10411042 1 18054513505293357118 11646440 116 17968104135874455401 11719270 70 15936401239415770147 11796584 16 13406795532428819441 11963148 33 16877657998390960475 12107698 1 17489588965915590025 12166972 35 18409172117144647377 12236239 1 16702297962839873612 12403259 415 18260539014114755476 12516196 113 18040716978910080997 12623949 98 18270126695168547598 12730499 353 18410854357186743026 12916748 109 17676487224974490480 13383665 225 17895774915056465900 13533116 47 18272091578260345330 13617811 41 16732988604513832518 13726171 33 14834699517716087088 13782708 43 18263081033236928815 13835254 42 18338235968637000020 13862211 1 17385444315116313817 14170010 4 18408323306445932784 14294032 229 15793128165815148189 14856354 85 16773511170908499973 15131766 46 17344331500843361840 15301273 46 18186801362230649409 15849732 13 18334012813836936295 18222031 100 16950288394593810141 19141452 34 18409449227954264423 20157964 124 18343302591558296360 20505436 4 17274815931007986260 21130935 74 18343586244279111491 21267235 1 17821739321332759185 21315759 40 17632576059456157555 21344244 181 18261402104509182299 21344244 78 17703218517667978410 21781051 124 16298967410641183195 221357 26 18335420132532427948 22224240 67 18411696616878474955 22956985 138 15576936696040203242 23081809 10 17632858629633568123 23559900 14 18042402444831870950 23569914 152 17038345854638807623 23569943 247 18044374912024941427 24771293 8 18187643677847042853 249057 25 17917160454802790697 255183 451 18057897849059150294 2747138 104 17822021908590332129 3009799 131 16877938352428178077 335352 9 17603870035257692967 3383291 50 17531257188449275371 34797466 226 17775292672424799460 3633792 109 18410852128283313337 4073 2 18336548342641468618 4340502 62 17346602967242872399 5104073 3 18189324685139008168 58260988 647 18197509432542956418 59755656 215 17603584106384351739 68570916 9 18060135496754634245 > <PUBCHEM_SHAPE_MULTIPOLES> 495.53 21.23 2.15 1.27 32.01 0.81 -0.12 6.65 3.12 -4.18 -0.55 1.14 -0.18 1.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 1036.654 > <PUBCHEM_SHAPE_VOLUME> 276.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005013 (Dihydrozeatin-9-N-glucoside)
