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Showing structure for CHEM044876: 1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol
164422 -OEChem-10101916023D 44 44 0 1 0 0 0 0 0999 V2000 -0.7524 0.1808 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.0180 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -0.2014 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5158 -1.6844 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.6247 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9974 0.3375 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 2.1163 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 1.8269 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 2.6394 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -2.4770 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.8579 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -2.2202 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 0.8837 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 0.3669 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4475 0.5261 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.0434 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -0.1039 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 0.5146 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -0.1744 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 0.2153 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 2.7259 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 2.3063 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 1.9808 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 2.1878 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 2.5985 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 3.6918 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -2.2772 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -3.5562 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -2.2625 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -1.3536 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 -1.5594 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -2.9231 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.8709 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -3.3163 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -2.0164 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 1.9522 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 0.7305 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 0.9027 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 0.0039 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 1.5868 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 -1.2673 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 -1.1303 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 0.4000 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 0.1744 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164422 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 29 26 38 43 6 44 14 18 42 28 30 48 7 5 35 23 34 9 16 50 45 49 41 24 15 25 8 36 27 39 40 21 4 46 31 10 33 47 1 19 32 11 37 20 22 17 12 13 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 13 0.28 14 0.28 2 -0.68 41 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 4 4 10 11 12 hydrophobe 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0002824600000003 > <PUBCHEM_MMFF94_ENERGY> 46.7902 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18411982463926209932 11471102 20 18410574002400249540 116883 192 17979631234705701669 12553582 1 17904776478675680355 12654215 9 18334855013304063116 12730499 353 18334013934775725969 13083527 12 18190722160386142426 13380535 76 18338802333214976418 14181834 199 18335135367309939086 14251717 144 18412259527971351829 14817 1 8814882460983717368 15757776 16 18411698755650803980 16945 1 18270978915590499272 17990270 104 18267592312022945802 18186145 218 18270413813489470340 192875 21 18268134388809822523 20645477 70 18410291406906300167 20671657 53 18195245516457217063 21499 59 18267305515603133748 21501502 16 18265896856735517753 21524375 3 18192436483597289664 21634736 98 18273214183658656143 21639500 275 18411411834729545053 21730867 7 18334861614483933853 221490 88 18337684078160549235 2334 1 17835807769535408272 23402539 116 18052259488617151310 23419403 2 17536833799270862212 23598291 2 18058738987874790601 238 59 18338503244656454367 25 1 18338527442365335580 257057 1 17757824529420335186 2748010 2 17979369864755408696 3060560 45 18411416258588214140 33824 294 18409727400021756229 543358 83 18267869389385895721 58051976 378 18412543240721112133 633830 44 17986136173118510381 6338986 31 17976813186292526187 7364860 26 18341620295554297312 7615 1 17917433077809420105 77492 1 17632303350069932697 81228 2 17474670542392715184 81539 233 18188211000087129564 8272917 22 18342179934425615245 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.66 2.85 1.12 8.79 0.14 0.09 -0.36 -1.92 -3.13 -0.08 0.39 0.31 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 619.362 > <PUBCHEM_SHAPE_VOLUME> 191.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044876: 1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol
