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Showing structure for CHEM045071: 4-(4-Allyloxy-benzenesulfonyl)-phenol
2054598 -OEChem-10101916083D 34 35 0 0 0 0 0 0 0999 V2000 1.4847 -1.8138 -0.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -2.3522 -1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -2.6571 0.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 -0.1757 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 3.0043 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.3215 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -0.3870 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -1.0018 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -1.2683 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.0491 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.3167 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -0.5536 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -0.6141 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -0.8807 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 1.1889 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 1.4564 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 1.8925 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 0.7320 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 1.5266 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 2.8594 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -1.0422 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -1.5094 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -0.4802 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 0.0014 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -0.3935 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -0.8331 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.5246 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 1.9969 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 1.4152 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 0.1613 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 3.3637 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 0.9798 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 3.3789 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 3.4533 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2054598 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.32 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.42 19 -0.29 2 -0.65 20 -0.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 31 0.45 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.53 6 -0.01 7 -0.01 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 001F59C600000001 > <PUBCHEM_MMFF94_ENERGY> 42.3726 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.538 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17846781853104956432 12363563 72 9367084258704726918 12633257 1 16298944380778634388 12892183 10 15285897179390714076 13675066 3 13479126904671808047 13878862 14 18045199576068415917 13955234 65 17971192526497925723 13965767 371 17967803981757485028 14178342 30 17241056508281719411 1420 369 8070028874182128541 14251740 57 8502361235601197973 14251764 38 18195529186516176641 14251764 75 18262809599609523861 14341114 328 16588587642415254148 14848178 5 8790879658398926257 14848178 96 18411703145360906601 15061688 2 18340206392288961494 15238133 3 17968099754775737356 15342168 16 18409164432967476903 15475509 35 11314899898210505485 17868525 174 17685203985365578491 17959699 21 18270399378763537841 1813 80 17700145296674949150 193927 3 11242240849108924856 19752476 56 18338800013753314537 20028762 73 11386374746527540257 20361792 2 9078853865463206762 20626108 58 9943534007075208174 20775438 99 10878833543062859589 21304303 282 16985432188422733518 21452121 103 18336261245546941547 21475661 188 18335702766886869765 21713013 43 12175356785305025256 22956985 138 8634207076444382175 23559900 14 17822305530317824719 270888 7 18338514252510674708 2838139 119 18341045242562890797 316301 35 9295279534818920749 3472631 163 18272367624277425525 34797466 226 18131356272444586781 4028521 119 17703235134242259496 44062 13 10375606875581856555 465052 167 8502368962379161057 474 4 18334294266705579955 495365 180 18262520290891689387 5104073 3 17967817115989055323 56616090 13 18410854365354639065 57724786 102 18187361069447008052 58807428 26 16443061699327172155 633830 44 18409162216522116319 76465 3 9799695900250724089 7808743 9 18193555795040514252 7970288 3 8862400729022027592 960060 61 13183015237619545473 > <PUBCHEM_SHAPE_MULTIPOLES> 391.96 11.64 2.89 1.36 12.43 1.1 0.01 12.74 -0.28 -1.08 -0.08 -0.65 -0.35 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 820.563 > <PUBCHEM_SHAPE_VOLUME> 221.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045071: 4-(4-Allyloxy-benzenesulfonyl)-phenol
