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Showing structure for CHEM030433: Glechomafuran
100215 -OEChem-03252313473D 38 41 0 1 0 0 0 0 0999 V2000 1.4715 2.8018 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -2.8406 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.1218 -1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 1.6702 -0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5628 -2.0800 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9530 -1.6897 0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4800 1.9801 -0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7206 0.7055 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.6759 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -1.4595 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.3155 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.0818 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -2.8357 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 0.4918 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -0.6599 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 0.7371 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -0.2682 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 1.8474 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -1.8679 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.4196 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 0.6347 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 1.1113 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.6487 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.0277 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -2.2597 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -0.8185 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 2.0993 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.6812 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 2.2965 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 1.2941 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 2.9852 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -3.4673 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -2.1507 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -3.4919 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -0.5067 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 2.8123 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 1.8029 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 1.8112 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100215 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 36 4 30 37 9 2 10 17 3 33 25 13 12 11 35 29 32 28 20 14 31 24 23 8 19 22 34 21 27 7 18 15 26 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.3 10 0.28 11 0.28 12 0.09 13 0.09 14 -0.18 15 -0.04 16 -0.18 17 -0.01 18 0.18 19 0.1 2 -0.3 20 0.1 3 -0.28 35 0.15 4 -0.04 5 -0.04 6 -0.05 7 -0.05 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 3 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001877700000001 > <PUBCHEM_MMFF94_ENERGY> 30.1949 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17837213671334726324 10967382 1 18339921498301843019 10980938 120 18411137996114885825 12553582 1 17905322927549496499 12592029 89 18410866477252234361 12644460 14 18268171789680571929 13132413 78 18198901418405284677 13140716 1 18410854352053090561 14178342 30 18270384058045669505 14251711 518 18050560738308325403 14251717 144 18409440384642592479 15490181 8 18336829813296331139 15536298 74 18130782335300255042 15775835 57 18411704326118138868 16945 1 18270678808818720815 20510252 161 17547014486179371225 20645476 183 17899982921532093924 20691752 17 18187369800550713077 20905425 154 18199188373675700436 21249577 28 18342455907137912185 21524375 3 18263917898897986958 2334 1 18266455605936077813 23388829 49 18269271261946753505 23463225 33 18340767040060842809 2748010 2 16682595027227143840 2897 32 18411414020867781612 474 4 18334575728902857763 7364860 26 18342735187196242175 7832392 63 18200308819026681447 81228 2 17257085965921301723 8272917 22 18336552629545979961 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.11 3.4 1.09 2.91 0.72 -0.12 -1.83 -0.18 -1.72 0.38 -0.02 -0.03 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.116 > <PUBCHEM_SHAPE_VOLUME> 199.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030433: Glechomafuran
