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Showing structure for CHEM043671: 4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol
70828 -OEChem-10101915133D 38 38 0 0 0 0 0 0 0999 V2000 2.8676 1.2556 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.6959 -0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -1.2870 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 1.0449 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -0.1548 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.7441 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -2.1880 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -2.2043 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 1.9863 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 0.5871 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 1.8668 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 0.0110 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -1.0429 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 0.5028 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.5511 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.2218 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -0.6438 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 0.2858 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -1.6283 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -2.9777 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -2.6773 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -3.1088 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -2.5432 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -1.7259 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 2.3720 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 1.4629 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 2.8492 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -0.1326 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 1.4377 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 0.1383 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 2.7909 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 2.1707 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 1.3437 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.2453 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -1.6377 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -0.7774 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 1.5104 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 0.4022 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 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 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70828 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 12 4 8 5 9 6 11 7 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.53 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 2 -0.53 3 0.14 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 6 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 3 3 7 8 hydrophobe 4 4 9 10 11 hydrophobe 6 6 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 10 > <PUBCHEM_CONFORMER_ID> 000114AC00000001 > <PUBCHEM_MMFF94_ENERGY> 62.7764 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18262799549897390685 12138202 97 18412826893067010878 12251169 10 14201411477277392217 12423570 1 17268048569196813387 124424 183 18343021073769159922 12491281 212 18342739593996140279 12932764 1 18272097148959840466 13294875 104 18196361520828020826 13299463 15 16773788216929707679 13538477 17 17530965816907525554 13764800 53 18260844678193919729 13839132 238 18410296878182912927 14787075 74 14717412477640225307 14817 1 11306420167931028775 15775835 57 18335985251185786465 16945 1 18272080613092774491 17357779 13 17842258548727126335 17357990 137 17458072534008466748 18186145 218 18269838610215659493 18534176 82 18411143570850586726 200 152 15410896283743622422 20645476 183 17458068161726458547 20671657 53 12391216193909907987 21501502 16 18412822456503112950 21524375 3 18264766567456046523 21947302 44 17917703561510807994 22802520 49 18272377442414122503 230 275 17969501498545195493 23402539 116 18410286999831985365 23419403 2 17115572360091753059 23493267 7 18334868229229435570 23557571 272 18125713732403426762 23559900 14 18411427177265284566 25 1 17986966145514742233 25610 171 18262242251635036467 2748010 2 17559957800002275050 276578 36 17969510311749515315 305870 269 17749949947116639507 3071541 236 18040991877875104299 427121 178 18118138991121276585 549884 4 17772751563640364377 5845 1 8718531814607619035 6333449 129 18413110575888792783 6442390 28 18193583111343513395 7364860 26 17761488093648191475 77492 1 16805323339906319610 81228 2 18190467245382117347 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 5.45 2.15 1.54 1.6 0.59 -0.07 -3.19 0.67 -1.53 -0.35 0.29 0.21 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.504 > <PUBCHEM_SHAPE_VOLUME> 185.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043671: 4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol
