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Showing structure for CHEM023637: 4'-Methoxymucidin
131750944 -OEChem-09042102353D 41 41 0 0 0 0 0 0 0999 V2000 -4.9494 -1.6057 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 0.2237 1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -2.5734 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -0.7225 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.5269 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.0896 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.2840 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -0.1937 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 2.6382 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.4030 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.5982 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 2.5346 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.5783 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 2.2256 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -0.6496 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 0.5456 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -0.2788 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -1.3539 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -2.7243 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 0.2195 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -3.6086 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.4207 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 3.6104 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.3334 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 2.4674 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 3.4369 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 2.7088 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 2.9853 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 1.8688 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -1.4906 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 0.6065 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.4134 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -3.4458 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -3.2259 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -2.4429 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 0.6435 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 0.8382 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -0.8049 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -4.5439 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -3.7335 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -3.4184 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750944 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 15 12 4 6 7 9 14 11 8 2 13 3 5 16 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.14 15 -0.15 16 -0.15 17 0.71 18 -0.07 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.03 6 -0.14 7 -0.15 8 0.01 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 10 11 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07DA5C2000000001 > <PUBCHEM_MMFF94_ENERGY> 77.6483 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 17416971625289191736 12363563 72 17749392567883656449 12553582 1 18409456885828167093 12596602 18 16773799229489917179 12633257 1 18260276265026410003 12839892 36 18411690002697547298 12892183 10 17918277532550965817 13583140 156 17703781492748137761 13911882 115 18272657805606395838 14178342 30 18266455395884022664 15342168 16 11383569892601686985 15352361 1 18408609175559062327 16126227 98 17768238369885211400 17349148 13 18113621179288724840 1813 80 17458925763959503837 18335252 114 9221579215349727611 19141452 34 18338244748071827345 20028762 73 18199186363642341727 20403669 9 18114183064285552619 20621476 91 18262500589918478976 20626108 58 17895184507076361832 21673915 165 18413390925389191799 23503953 91 18339089194113020073 23559900 14 18121781630215459524 3004659 81 18040719186090650765 312425 83 12252197276356456482 339767 52 18337660984521876971 392239 28 17559940177487657466 5104073 3 18200027331307728170 57724786 102 12966865549265480384 6442390 28 18272082808554480502 7064713 232 18131360700060048401 7097593 13 18197229057056261141 7808743 9 12319447835596307192 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 10.97 3.45 1.41 1.74 1.92 0.81 5.04 4.7 0.72 -1.11 -1.17 -0.19 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 837.7 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023637: 4'-Methoxymucidin
