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Showing structure for CHEM026755: 14-Hydroxy-7-methylrosmanol
131751217 -OEChem-03242300123D 55 58 0 1 0 0 0 0 0999 V2000 1.7340 -0.7384 1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -2.7519 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 1.4775 2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 3.0422 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -2.0225 0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 2.6464 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.4445 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2942 0.8086 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5246 -0.3608 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -1.4530 0.6065 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8414 2.1268 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 0.9794 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 0.6615 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -1.8254 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3542 2.1758 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 0.6118 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.6231 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5041 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -0.5184 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 1.7522 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -0.7877 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 0.3061 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 1.5732 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 0.1215 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -4.0567 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -0.7998 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -0.3969 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.6896 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -2.3320 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 2.9717 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 2.3099 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 1.0059 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 1.0752 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -2.2603 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 3.0984 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 2.2288 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -1.4388 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.4657 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.4866 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 0.2374 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -0.4238 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.5030 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 1.0688 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -4.7450 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -4.3762 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -4.1290 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 3.6276 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 -2.7103 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 2.6259 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -1.8432 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -0.4586 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.7874 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.4291 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 -0.3668 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 0.2317 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 21 1 0 0 0 0 5 48 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751217 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 7 4 8 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 0.28 13 -0.14 14 0.42 16 0.66 17 -0.14 2 -0.56 20 0.08 21 0.08 22 -0.14 23 0.08 24 0.14 25 0.28 3 -0.57 4 -0.53 47 0.45 48 0.45 49 0.45 5 -0.53 6 -0.53 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 24 26 27 hydrophobe 3 9 18 19 hydrophobe 6 13 17 20 21 22 23 rings 6 7 8 9 11 12 15 rings 8 1 7 8 10 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 38 > <PUBCHEM_CONFORMER_ID> 07DA5D3100000001 > <PUBCHEM_MMFF94_ENERGY> 103.3803 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18261670484435412269 10616163 171 18335984177654796647 10693767 8 18130493215646418047 10863032 1 18261962941712148492 10967382 1 18408887342930770701 11578080 2 17271729687382776904 12035758 1 18201145633702163570 12236239 1 17385441003743949288 12553582 1 18408317809578494057 12592029 89 18335430027757536458 13134695 92 17203608160257128784 13140716 1 18338515356411832475 13224815 77 18409157810386531401 13583140 156 14764343834818871359 14178342 30 18050554162718722360 14790565 3 18338531784894218093 14955137 171 18191892182697764489 15209289 33 18202007616305431715 15848702 105 18041288737487875016 16752209 62 18335972104544152989 16945 1 18265063427037175432 17492 54 18041858288869470900 18681886 176 18335975411763962032 19591789 44 18410579495795192439 20028762 73 18129662040748669407 20691752 17 17823122583383929771 20775438 99 17266065042021093327 20905425 154 17981887449640142382 21267235 1 18334868198647680055 21857420 4 15904271533936044919 22393880 68 18261387798162302301 2334 1 18337387265844600817 23419403 2 17631151002234535912 23559900 14 18193547866208755791 25222932 49 17168435981891869195 2748010 2 18338229478961449451 3060560 45 18260826012165831086 3286 77 17346596382910242593 34934 24 18192430990376550156 350125 39 18409732850203600520 4280585 95 17401488148303353782 463206 1 17775005665514933822 474 4 16878517842205990508 5104073 3 18335703810337206528 81228 2 17693642024150125403 9709674 26 18411707564507435134 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 8.42 3.2 1.4 5.66 1.26 0.48 -0.22 -2.04 -0.21 -0.53 -0.82 -0.06 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1143.982 > <PUBCHEM_SHAPE_VOLUME> 281.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026755: 14-Hydroxy-7-methylrosmanol
