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Showing structure for CHEM026887: Glabranin
124049 -OEChem-10042217493D 44 46 0 1 0 0 0 0 0999 V2000 -0.3255 -0.0867 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -3.7760 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -3.0074 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 1.4790 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -1.2594 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8070 -2.3036 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 -0.3623 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -1.6046 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 0.6822 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -2.6750 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 -0.8462 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 2.0235 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 -1.8157 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 0.4740 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -0.7734 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -1.5375 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 0.2250 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.9390 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 -1.1572 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 0.6052 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 3.9021 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -0.0860 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 4.7821 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 4.1790 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -1.6579 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -3.2046 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -1.9201 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.5113 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 1.8865 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 -0.9289 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -2.3751 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 0.7724 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 2.8113 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -1.6957 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 1.4377 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 0.2097 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -2.9411 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 1.1512 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 5.8328 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 4.6661 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 4.5311 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 5.2602 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 3.7789 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 3.7693 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124049 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 46 25 21 27 26 14 44 11 40 45 41 12 9 43 37 16 22 30 35 2 8 4 15 42 39 20 28 38 7 34 17 32 29 3 19 10 5 18 36 24 13 33 31 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.42 11 -0.14 12 0.28 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.29 19 -0.15 2 -0.57 20 -0.15 21 -0.28 22 -0.15 23 0.14 24 0.14 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 5 0.42 6 0.06 7 0.08 8 0.09 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 21 23 24 hydrophobe 6 1 5 6 7 8 10 rings 6 11 16 17 19 20 22 rings 6 7 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 21 > <PUBCHEM_CONFORMER_ID> 0001E49100000001 > <PUBCHEM_MMFF94_ENERGY> 64.6345 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16458229174359257435 10967382 1 18335423482427648790 1100329 8 18265616670554574232 11370993 70 17548689034231666817 11513181 2 17121409547253812775 11578080 2 17770752668659858160 12156800 1 17684896169165129385 12293681 160 18120680134677185988 12403259 226 18334288786712354455 12769317 202 18261660550223555701 12788726 201 18338528430582139172 13134695 92 18412256255121837533 13140716 1 18048595125271968712 13540713 5 17828213099890152678 13583140 156 18335148622391638067 138480 1 18411416237150488841 13965767 371 17339027156207903753 14466204 15 18194392514741392672 14790565 3 18191317176402859308 14866123 147 17256524123970021546 15042514 8 17037815847026815626 15210252 30 18114472265829951108 18335252 114 18338785716867814621 18681886 176 18271514369037366651 20028762 73 16540437429975304469 21033648 29 17458611351089246021 21041028 32 18265893553651998527 21197605 99 17186738113162080569 21344244 78 18120069720692075851 21641784 216 17970086486398294060 21860390 5 18271534215801069844 23558518 356 18049735027162281140 23559900 14 18126279985513616441 25147074 1 17826246090767865718 283562 15 18337392617943602866 345986 75 18044359557299768018 3886686 26 17616218792373395288 474 4 18124305275594374745 57124632 79 17981594176810600561 6443956 14 18408321055766661653 653340 110 18196926674416377560 7164475 11 18196092136458483238 84936 182 18053663852448749769 9981440 41 17332509676306227337 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 7.89 5.52 1.05 8.19 6.25 -0.12 -2.93 1.77 -3.15 -2.27 0.06 0.44 -0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.982 > <PUBCHEM_SHAPE_VOLUME> 256.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026887: Glabranin
