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Showing structure for CHEM024611: 1,5-Dihydroxy-3-methoxy-2-prenylxanthone
10449043 -OEChem-09042103003D 42 44 0 0 0 0 0 0 0999 V2000 -1.9277 1.3601 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 2.1086 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -2.3153 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -2.6326 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 2.4468 -0.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -0.5278 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -0.1173 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 0.8208 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -1.0026 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.6112 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 1.2323 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.8407 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -1.4378 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.7019 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 0.5261 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -1.0625 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -1.6257 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 1.1136 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -0.6030 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 -1.0330 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4113 0.3340 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 -1.1007 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8975 0.5046 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 2.7613 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 0.1367 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -1.4653 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 2.7544 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -1.8713 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 -2.6915 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 -1.6369 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 0.7860 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -2.8254 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -1.8811 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 -0.2817 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -1.5231 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 0.5288 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 0.3804 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.4739 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 3.1363 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 2.0842 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 3.6103 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 2.8323 -0.7270 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 13 2 0 0 0 0 5 18 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 13 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 12 15 2 0 0 0 0 12 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 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 30 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> 10449043 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 9 14 8 4 3 10 13 1 6 7 11 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.17 10 0.28 11 0.08 12 0.09 13 0.4 14 -0.15 15 0.08 16 -0.29 17 -0.15 18 0.08 19 -0.28 2 -0.36 20 -0.15 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 12 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> 009F709300000005 > <PUBCHEM_MMFF94_ENERGY> 78.5779 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.728 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 16770967007299952874 12011746 2 18409729547563537199 12236239 1 17385443202482686450 12390115 104 18267872688216171801 12403259 415 18335129895907095885 12596602 18 12607396647284214894 12788726 201 18199185083831089216 12954195 1 18128546967947269088 13140716 1 18263348317488317074 13533116 47 17489871574578725104 13540713 4 18194404613542589098 13544592 145 18412545435570602656 13914758 101 14836128694085788601 14790565 3 18261395481769019484 15099037 51 18412263934618593750 15183329 4 18409169879128575774 15196674 1 18337102462748160345 15475509 8 17986128326291940124 15536298 74 18339635741385338601 15788980 27 15482671269012451819 1601671 61 18335417916023192174 17349148 13 12751234822379061192 1813 80 14405192768120928858 18608769 82 18115034120682561435 19784866 240 16343710910899095030 200 152 17346881143447166467 20645477 70 18131351942611253836 20871999 31 18333455326396093398 21267235 1 18409453609401051083 21279426 13 18339360751904093124 21307412 95 18059593355559826926 21637258 2 16056597587443881782 22122407 14 14634873020200672325 221357 26 18341893000033911085 2215653 11 18272931609238376150 22182313 1 18263343910968383116 22393880 68 18409722972015813303 23175994 123 17632857529578745241 23559900 14 18341888636305128952 2838139 119 15791741801937980214 3004659 81 18114744816418423522 335352 9 18409162199716384215 3411729 13 18196076958572035232 34797466 226 18201164329779114124 350125 39 18335420141333411073 3759504 43 17313111859945636259 495365 180 17702655696299870296 5104073 3 18336539499941681409 59755656 215 18335134272531173935 633830 44 18339629122824800805 9709674 26 18266174131228464107 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 12.83 2.51 1.1 3.22 0.76 -0.25 -1.15 -5.31 0.04 0.49 1.4 -0.09 1.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1019.124 > <PUBCHEM_SHAPE_VOLUME> 251.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024611: 1,5-Dihydroxy-3-methoxy-2-prenylxanthone
