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Showing structure for CHEM011074: 4-[1-(4-Hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
75386 -OEChem-10101916183D 46 48 0 0 0 0 0 0 0999 V2000 -4.0842 2.8124 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 1.6828 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.0955 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -2.0898 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.0053 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -2.9938 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -2.9718 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -3.8400 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -0.0321 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.3385 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 0.4935 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -0.0488 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.3945 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 0.0469 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.4495 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 0.6300 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 1.3505 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 0.7255 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 1.8781 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 1.0174 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 2.0021 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 0.9323 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 -1.6095 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -2.7402 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -2.6157 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.4435 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -2.4042 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -3.6560 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.6130 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -2.4061 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -4.5434 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -4.4412 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 0.1921 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.3224 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 0.0479 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.1203 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 1.6815 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 1.0286 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 3.0849 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 1.5642 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 1.7918 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.5621 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 0.4587 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 2.0140 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 2.9836 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 1.8677 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 45 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75386 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 12 5 23 17 15 24 8 22 14 11 18 16 9 20 13 21 4 19 2 10 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.14 22 0.14 3 0.29 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 45 0.45 46 0.45 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 6 10 12 14 16 18 20 rings 6 3 4 5 6 7 8 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001267A00000001 > <PUBCHEM_MMFF94_ENERGY> 69.3863 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17619967907263132669 11101153 10 17543080425719328660 11578080 2 17912963653363281740 11582403 64 15940021849722990055 11640471 11 18263347153552211920 121448 382 18271227388038345119 12160290 23 18337678632205152495 12173636 292 18272376330450336761 12788726 201 18191299596795391043 12892183 10 15719398304253337448 13134695 92 17106206603966072095 13140716 1 18192436273033434427 13149001 5 18058433473649873417 13583140 156 17240767332085651192 13681431 1 17257938096107606839 13878862 14 17399798194979658489 14468879 13 16914502688703029152 14955137 171 17764596412688163667 15906896 17 18335709393900114219 16945 1 18267309900949398067 17357779 13 17629190804345214327 17980427 23 17191193376735754275 1813 80 17479460487416506430 19765921 60 18129372714270177553 20600515 1 17325468395062162890 21304303 282 18050810499436387951 21524375 3 18338513045429101099 21731228 192 18260268503761828795 22182313 1 17201920551959112992 2255824 54 17838338476130611535 22907989 373 18196655322170824212 22956985 138 15669269774405707426 23419403 2 15044489497275821167 23557571 272 18057329585623943758 23558518 356 18408879637739278074 23559900 14 16590861209349782533 238 59 17913227372507379111 283562 15 18120089752340480818 350125 39 18338533944798583363 3729539 64 17688344212403674814 4340502 62 18266751190861668081 469060 322 18261680384804729291 474 4 18196093244333257297 495365 180 17901673670358700481 59755656 520 18412269410648914958 6049 1 17416136198964131744 633830 44 18057050111960035901 6442390 28 18197523795182080355 7097593 13 15791737390663980360 7364860 26 17764873489886764795 7615 1 17751069418100777644 7808743 9 18337964492713114284 81228 2 18193849364339207915 84936 182 17841157657829259633 9981440 41 17488720377335822354 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 7.03 3.62 1.9 5.94 3.39 -0.01 -7.35 -0.11 -4.02 0 0.08 -0.34 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 950.143 > <PUBCHEM_SHAPE_VOLUME> 243.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011074: 4-[1-(4-Hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
