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Showing structure for FDB006844 (6-Hydroxymusizin 8-O-glucoside)
100753 -OEChem-10012102523D 50 52 0 1 0 0 0 0 0999 V2000 -1.8000 0.0455 -0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -0.4330 1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 1.7534 1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 0.9669 -1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 -0.0886 2.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -0.4851 -3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 1.5802 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -4.7517 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 3.1057 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 0.6823 0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0120 1.0299 -0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9297 0.4966 1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0170 0.0550 -1.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9816 -0.4242 0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6733 0.4510 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.2039 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -0.6733 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -1.5403 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -2.5677 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.6979 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 1.2071 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -1.0105 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.3543 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -2.9114 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -3.4204 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 0.8706 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 2.6344 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 3.5794 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -0.2133 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 2.0603 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 1.4691 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -0.9659 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -1.4380 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 1.4410 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 0.4501 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 1.8545 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 0.0542 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -0.9534 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -0.4804 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -2.9908 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -1.6736 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -3.5861 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 1.5722 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 1.3711 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 0.0642 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.4751 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -5.1922 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 3.0274 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 4.0667 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 4.3235 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100753 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 103 78 89 85 93 82 2 68 84 57 47 105 46 11 27 67 5 102 74 88 12 13 77 6 9 75 76 60 21 104 65 45 64 56 98 101 22 72 58 100 40 86 8 62 92 38 29 59 20 99 34 87 7 69 17 42 96 71 14 50 10 3 36 80 94 33 61 48 55 4 25 39 70 16 63 52 28 18 31 53 73 26 19 83 43 49 32 81 66 44 90 54 97 30 51 91 35 37 15 95 41 23 24 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 19 -0.15 2 -0.36 20 0.08 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.14 27 0.42 28 0.06 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 46 0.45 47 0.45 5 -0.68 6 -0.68 7 -0.53 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 24 25 rings 6 17 18 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 97 > <PUBCHEM_CONFORMER_ID> 0001899100000001 > <PUBCHEM_MMFF94_ENERGY> 99.5498 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.29 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18115609109191429622 10411042 1 17545614352817356034 11725454 13 17822291314170818978 11796584 16 13973139592128990652 12173636 292 18197505227463323289 12236239 1 17632295614580677091 12730499 353 18334861602010729107 12769317 202 18409448059743973248 13134695 92 18046613513361543678 13140716 1 18196945581262776090 13402501 40 17821447928343210684 1361 2 18262503923150470525 13782708 43 17604726451626454435 13911987 19 18336278894094841396 14932701 244 17054975301755945301 16752209 62 16199854078439375295 1813 80 17482551884759702950 19319366 153 18273492381938874771 20511986 3 17489293158026408936 21033648 29 18040150751385195660 22122407 14 18126302839504812417 22907989 373 17473538531000578964 23557571 272 17095819749852219651 23559900 14 16082783500214932891 23598291 2 17773320023878609835 238 59 18190997102258893918 350125 39 18193854849081049458 4409770 3 16112291527197232016 469060 322 17097203059892238191 474 4 18412542115355115696 5252454 2 18115315604348887508 574716 61 18059847385431193341 6287921 2 18260559947521209693 633830 44 18272933851353976020 81228 2 17468761144419937586 > <PUBCHEM_SHAPE_MULTIPOLES> 523.4 9.45 3.92 2.05 4.34 2.61 -1.09 -7.17 -1.1 -4.43 0.22 2.89 -0.5 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.945 > <PUBCHEM_SHAPE_VOLUME> 286 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006844 (6-Hydroxymusizin 8-O-glucoside)
