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Showing structure for CHEM029693: 7-Ethylrosmanol
500133 -OEChem-03252310423D 57 60 0 1 0 0 0 0 0999 V2000 1.6631 -1.1617 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -2.8062 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 0.6444 -2.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.0592 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 2.6699 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 0.0025 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1658 0.9054 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4397 0.2333 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.3527 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6565 2.3610 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 1.7464 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 0.7597 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -1.6854 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1656 2.5292 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 0.1705 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.5130 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -0.3586 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -0.4405 2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 1.8166 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.6822 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.3861 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 1.6307 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -3.9204 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 0.1739 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -5.0814 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -0.2315 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -0.8552 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.1311 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -2.1278 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 2.8932 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 2.8830 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 1.9328 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 2.1356 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -1.9415 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 2.2248 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 3.5929 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 -0.1333 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.0426 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.4492 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.5233 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -0.0424 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.2700 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -1.6596 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -3.7281 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -4.2008 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.0982 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 3.6237 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 2.3562 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -5.9596 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -5.3469 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -4.8130 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -1.2079 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -0.2907 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 0.5047 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.5647 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 -0.9229 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -1.8573 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 20 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 500133 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 10 8 3 9 6 13 2 4 5 7 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 12 -0.14 13 0.42 15 0.66 16 -0.14 19 0.08 2 -0.56 20 -0.15 21 -0.14 22 0.08 23 0.28 24 0.14 3 -0.57 4 -0.53 43 0.15 47 0.45 48 0.45 5 -0.53 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 24 26 27 hydrophobe 3 8 17 18 hydrophobe 6 12 16 19 20 21 22 rings 6 6 7 8 10 11 14 rings 8 1 6 7 9 12 13 15 16 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> 34 > <PUBCHEM_CONFORMER_ID> 0007A1A500000001 > <PUBCHEM_MMFF94_ENERGY> 97.4391 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16032105300214941455 10906281 52 18187378601571958617 10967382 1 18336827584234918616 1100329 8 17976538643520320288 12011746 2 18407759235985841804 12035758 1 18342735188051148770 12236239 1 17385446509892204576 12403259 226 18337104545512289456 12403260 363 18336536175178187465 12553582 1 18263098707580889073 12633257 1 18270669969965962768 12788726 201 16103328359937029584 12839892 36 18339061719022273579 13004483 165 17621012684392937978 13140716 1 18263936603870730643 13224815 77 18187657890194161145 13911987 19 18335695109260712685 14178342 30 18195246615990217017 14223421 5 18193552264281854937 14787075 74 17988073512927976601 14790565 3 18338525243295035937 14863182 85 18336557031513288959 15131766 46 15214999720998107132 16728300 4 17607776458300766818 16945 1 18336250319756542162 17349148 13 18113615690436630001 17980427 23 17748828488185051237 1813 80 16298659500467942280 18681886 176 18334018302615385644 19591789 44 18267302037091086950 1979834 28 18265639670405144971 20028762 73 18272925063914731551 20691752 17 18412832412316121391 20715895 44 17315339346856891845 20739085 24 18190483652141655985 20905425 154 17905615401720934238 21033648 29 18200294581453254384 22149856 69 18266763363157675107 23419403 2 17036390901373376430 23558518 356 17326897777374140064 23559900 14 18122057594538002478 2748010 2 18264225727846383495 350125 39 18409453570187410112 352729 6 18263374727538080099 394222 165 17170423915377487892 484985 159 14423990942063716592 5104073 3 18333726892815311441 5265222 85 18411146810332400006 59755656 215 18188772730517843055 6438718 38 17700695326712018543 7364860 26 18051691036240547626 9709674 26 18049154463532258541 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 8.11 4.07 1.48 6.44 5.15 -0.01 -2.64 3.18 -0.11 -1.32 -0.76 0.06 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1145.859 > <PUBCHEM_SHAPE_VOLUME> 288 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029693: 7-Ethylrosmanol
