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Showing structure for CHEM025794: 16-O-Methylcafestol
68103163 -OEChem-03242320363D 54 58 0 1 0 0 0 0 0999 V2000 -4.3272 1.2111 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 -1.3236 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 -0.3795 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 0.7044 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2736 -0.5872 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2287 -0.6768 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7461 -0.4548 -1.1183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6378 0.5745 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 0.8072 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 0.1497 0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2285 1.9849 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -1.8701 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.7094 0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0948 -1.8226 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 1.8825 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -1.7816 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.0469 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -0.7954 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.6457 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -1.8815 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -0.5393 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.6151 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 1.9314 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 0.9431 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -0.5086 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -0.4982 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 0.2589 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 1.5276 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 0.3089 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.8679 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 2.8372 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 2.2291 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -2.0510 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.7607 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 0.8623 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 -2.1082 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -2.5905 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 1.7944 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 2.8221 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -2.7738 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -1.5569 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -0.2626 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9681 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -1.2209 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -0.3261 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.6337 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -2.5308 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -2.3410 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 2.6716 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 1.7141 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 1.7571 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 2.9988 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -1.9382 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 1.2479 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68103163 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 10 0.28 13 0.18 18 0.28 19 -0.18 2 -0.68 20 0.18 21 -0.04 22 -0.15 23 0.28 24 -0.01 3 -0.28 49 0.15 53 0.4 54 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 5 3 19 21 22 24 rings 6 4 5 6 11 13 15 rings 6 6 13 16 19 20 21 rings 8 4 5 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 040F2BFB00000002 > <PUBCHEM_MMFF94_ENERGY> 104.7487 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18272644688153528247 10366900 7 17167860885053359897 10616163 171 18343018934522272286 10863032 1 18341325673440191422 10906281 52 18270418125689253096 11578080 2 13264124037453351252 12107183 9 17762619486438066946 12236239 1 18272089392106180248 12403814 3 17822004315865964101 12553582 1 18340474634524252160 12633257 1 18261098661285558778 12788726 201 17703514281130717448 128620 24 18260546719137897646 13140716 1 18193840572614941216 13224815 77 18187362125671060234 13583140 156 18113614599726030807 14294032 229 17131554930750492905 14341114 176 18335991917317778555 14787075 74 18114181968641617834 14790565 3 18411423873312145457 15196674 1 18409729543057313354 15209289 33 18334011726561279219 15788980 27 18201999928087124974 1601671 61 18060701680438692744 16945 1 18263343923620864540 17349148 13 18131351924961847165 17492 89 18265048033817105018 1813 80 17095244713312266564 200 152 18413668023756992769 21033648 29 17531230769245821268 21267235 1 18410863165721802330 21304253 335 18408892806230021956 21421861 104 17969494906171544330 23402539 116 18342734109191125516 23559900 14 18058453110614949078 296302 2 18187082845116578704 335352 9 18411699855415776076 34797466 226 16845298306080938792 34934 24 18411697682072438784 350125 39 18411701019789606969 3545911 37 18408042935829432258 3680242 22 18260542282726792906 4325135 7 18409166644912752343 4340502 62 17023193690801076977 474 4 18041282162077561268 5104073 3 18335699425164411370 542803 24 18272652341848565960 59755656 215 18200602402260063606 59755656 520 17095242536492179154 633830 44 18409728504371514734 7495541 125 12324542933861729509 8272917 22 18338235964763343790 > <PUBCHEM_SHAPE_MULTIPOLES> 476.3 10.8 2.16 1.04 1.73 0.01 -0.21 1.57 0.93 -0.15 0.14 -0.42 -0.17 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1044.849 > <PUBCHEM_SHAPE_VOLUME> 258 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025794: 16-O-Methylcafestol
