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Showing structure for CHEM034496: (8R,8'R)-Secoisolariciresinol
65373 -OEChem-09042100593D 52 53 0 1 0 0 0 0 0999 V2000 0.3516 2.2326 1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -2.2333 1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 1.3714 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 -1.3712 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.9775 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 0.9776 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.1720 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7627 -0.1722 0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5134 -0.4260 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 0.4259 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 1.6856 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -1.6858 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -0.5703 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.5703 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 0.4767 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -0.4767 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -1.7470 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 1.7471 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.3435 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -0.3434 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -1.8804 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 1.8805 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -0.8351 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 0.8352 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 2.3418 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -2.3416 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -0.2673 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 0.2625 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 0.1835 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -1.4180 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 1.4180 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -0.1832 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 1.8785 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 2.2331 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -1.8945 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -2.2258 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 1.3935 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -1.3934 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -2.5651 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 2.5656 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 2.3662 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.7715 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -2.8008 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 2.8039 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5225 -0.1779 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 1.8560 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 1.8729 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 2.8601 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 3.0747 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -2.8391 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9950 -3.0913 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8132 -1.8749 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 24 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65373 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 82 93 68 32 22 74 14 40 33 65 10 62 2 75 27 63 26 64 20 57 85 89 51 34 3 76 72 52 8 80 86 94 90 23 81 31 87 21 15 55 53 48 17 96 18 69 30 79 36 25 46 60 39 50 70 91 29 6 56 78 97 66 83 92 11 4 54 41 37 71 12 88 59 16 38 98 73 9 47 77 58 67 13 28 43 45 84 61 44 7 95 24 19 42 49 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.53 6 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 4 7 8 9 10 hydrophobe 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0000FF5D00000001 > <PUBCHEM_MMFF94_ENERGY> 93.2993 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.823 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18412546505117738319 10595046 47 18410573967982144668 10835480 77 18261111941503883252 10906281 52 18059312992762633152 11315181 36 18413389835385169061 11524674 6 14056724551813924801 12166972 35 18335141977724017828 12236239 1 18410573972266549596 12516196 113 17917709097945302600 12788726 201 17775008925642439792 13533116 47 18188207594837700298 13899415 154 17346882277841038720 14251732 16 18410855494493175165 14461889 52 18335980982373481618 15183329 4 18410575063188242453 15537594 2 16200426949023335581 16993438 75 18042696168064664147 18608769 82 18334581287118508187 21033650 10 18053975890428719348 21236236 1 18334580153104716947 21521721 280 18335990808820681449 22224240 67 17530970168463725049 23402539 116 18408602526490732957 23522609 53 18199494149731125665 23536379 177 18410573946496745581 23559900 14 18340197596802808657 3004659 81 18336828602922772630 329604 57 18272652337638326016 34797466 226 17489596705436022964 4073 2 18187369856243214027 4325135 7 18410855434358358420 4340502 62 17967813843139741386 5283173 99 18410292484837940712 59755656 520 18040151821000935459 7495541 125 18272930548640033461 8863177 126 18128252479636668743 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 19.19 2.41 1.04 0 0 0.24 0 -3.39 0 0.69 0 0 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.559 > <PUBCHEM_SHAPE_VOLUME> 284.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034496: (8R,8'R)-Secoisolariciresinol
