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Showing structure for CHEM024612: 1,7-Dihydroxy-3-methoxy-2-prenylxanthone
509269 -OEChem-09042103003D 42 44 0 0 0 0 0 0 0999 V2000 1.7046 -1.6571 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 -2.0585 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 2.1536 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 2.2793 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 1.1017 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 0.2943 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 0.0615 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -1.0410 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 0.8513 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 0.6443 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -1.2749 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.1025 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 0.4244 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.8265 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -0.9185 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 1.2468 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1227 1.1100 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5818 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 0.9234 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 0.4420 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 -0.9014 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 1.5678 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0224 -0.1698 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -2.7733 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.0968 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 1.4374 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -2.8683 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 2.0520 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 2.1565 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -2.6282 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -1.4243 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 2.5950 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 2.3318 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 0.8189 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 2.0507 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 -0.2885 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 0.0525 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 -1.1238 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -2.1703 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -3.6829 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 -3.0579 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 2.0202 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 509269 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 8 3 13 11 2 12 10 9 5 7 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.17 10 0.28 11 0.08 12 0.4 13 0.09 14 -0.15 15 0.08 16 -0.29 17 -0.15 18 -0.15 19 -0.28 2 -0.36 20 0.08 21 -0.15 22 0.14 23 0.14 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 4 -0.57 42 0.45 5 -0.53 6 0.09 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 19 22 23 hydrophobe 6 1 6 8 12 13 15 rings 6 13 15 17 18 20 21 rings 6 6 7 8 9 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 14 > <PUBCHEM_CONFORMER_ID> 0007C55500000006 > <PUBCHEM_MMFF94_ENERGY> 78.489 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.728 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17632576037427394666 105312 117 17894905201453424311 10693767 8 17845357869994794615 10835480 77 18411978100746320112 10906281 52 18058746705788505873 11961588 58 18187354416410375271 12011746 2 18343022177259257084 12236239 1 17275104998700781721 12788726 201 18129376008352117657 12838862 33 18271228492488914696 12969540 114 18114729448723992055 13140716 1 18271258199896304857 13402501 40 18410854348138067661 13540713 4 18268423727803100137 13862211 1 18272088245402718130 14790565 3 17981903950878516361 15099037 51 18412826871729174745 15183329 4 18341046329152407445 15196674 1 18341901805302417354 17349148 13 17775287136369872691 18608769 82 18261679268319311643 18769570 83 16660642921281434229 200 152 17418374675372526769 20645477 70 18060143089845695174 21029758 11 18131070415894813584 21150785 3 15482668005423077016 21267235 1 18272381857630024626 21279426 13 18409733928499062686 21521239 73 17917131850409639903 21637258 2 14764048053174664461 221357 26 18271516512558129541 221490 88 18267875054146851738 22182313 1 18200051602147071815 23402539 116 16950002556014514540 23559900 14 18271520996013278976 300161 21 18334573551602391058 3004659 81 18334860477214691510 335352 9 18413674595600177372 34797466 226 15339115767258451272 34934 24 18410009918723116170 350125 39 18267877240438147155 3545911 37 18411985771013903299 3759504 43 17676491648849126923 4015057 19 18201716293106361993 5104073 3 18342183267426044434 5283173 99 18335979788177407021 59755656 215 18410292493042448230 59755656 520 17748821925828625931 9709674 26 17986686886862722606 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 13.61 2.36 1.07 0.75 0.82 0.2 -3.4 4.94 -1.23 -0.35 -1.23 -0.23 1.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1018.488 > <PUBCHEM_SHAPE_VOLUME> 251.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024612: 1,7-Dihydroxy-3-methoxy-2-prenylxanthone
