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Showing structure for CHEM015633: 2-(T-Butyl)-4-Ethylphenol
7309 -OEChem-10091910563D 31 31 0 0 0 0 0 0 0999 V2000 -1.7417 -2.0370 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 0.8065 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 0.0169 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 2.3142 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 0.5669 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 0.4146 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 0.7276 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -1.3497 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 0.0257 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.7599 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -2.0514 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -1.3636 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 1.1693 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 2.8826 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 2.7158 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 2.5591 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 0.7555 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 1.2480 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.4441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 1.0637 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 0.5093 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.6133 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 1.8020 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 0.1381 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 1.6526 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -3.1338 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -1.9217 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 1.8289 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 1.7032 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 0.2942 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -2.9867 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7309 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.14 11 -0.15 12 -0.15 2 0.14 23 0.15 26 0.15 27 0.15 3 -0.14 31 0.45 7 -0.15 8 0.08 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 13 hydrophobe 4 2 4 5 6 hydrophobe 6 3 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001C8D00000001 > <PUBCHEM_MMFF94_ENERGY> 45.2686 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18339085989686926865 12382932 28 18410013260249708144 12423570 1 8615847847873674981 12491281 212 17131844126722192545 12932764 1 18200600176654763404 13294875 104 15656036490076345949 13380535 21 18339942453742965158 13380535 76 18410285913390109358 14614273 12 18334286608715724423 14648413 74 17759527668394310049 14897335 6 18410565189332898054 15490181 7 18264775363269682159 15775835 57 18201721700148238769 15852999 172 17458618957101838659 16945 1 18408329877713980884 18186145 218 18130795529624586564 20510252 161 18197218263956134888 20653085 51 16845308098009982472 20715346 28 17968669215382081759 20871998 184 18198632213997119182 21040471 1 18336552616291715638 21501502 16 18412545396800229166 21524375 3 18343014502263397278 22802520 49 18129682832336422974 230 275 18334581205065301068 2334 1 17905612459758000524 23402539 116 18127680745836720175 23419403 2 17197962378464882459 23559900 14 18272102617376231932 2748010 2 18118129060745476925 305870 269 18263075514277442840 3071541 236 18187637063501993602 5084963 1 17985536763324259191 53812653 166 18343582979707866528 6333449 129 18341612676229540670 7364860 26 18127127481540894766 81228 2 18051701241309871722 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 4.91 2.16 0.94 2.49 0.51 -0.13 -2.25 -0.38 -0.2 -0.08 -0.39 -0.18 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 537.394 > <PUBCHEM_SHAPE_VOLUME> 153.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015633: 2-(T-Butyl)-4-Ethylphenol
