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Showing structure for CHEM026861: 4,10-Longipinanedione
101618840 -OEChem-03252313183D 39 41 0 1 0 0 0 0 0999 V2000 3.8697 -0.6613 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -0.1826 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 1.4366 -0.2124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5072 0.0191 -0.8917 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1407 -0.6247 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4542 0.6295 1.1318 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6342 -1.0094 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -0.3884 -1.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1225 2.0804 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 0.3328 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.5231 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -0.2866 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 1.4881 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 0.0727 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -2.2733 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -1.3539 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.8024 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.1249 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.5414 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 0.9976 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 0.2977 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 2.0566 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 3.1421 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.3733 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 1.2535 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.8720 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 2.1963 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 3.3851 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 2.0747 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.5313 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -3.0831 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -2.0678 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -2.6496 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -2.1831 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -1.6419 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -0.5044 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.8883 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -2.0685 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -2.5486 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101618840 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.06 12 0.45 13 0.06 14 0.45 2 -0.57 7 0.06 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 7 15 16 hydrophobe 7 3 4 5 6 8 10 12 rings 8 3 4 5 6 7 9 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 6 > <PUBCHEM_CONFORMER_ID> 060E949800000001 > <PUBCHEM_MMFF94_ENERGY> 55.1087 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.595 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18189333652777215301 12138202 97 18267011774315467588 12423570 1 18270410493537331274 12524768 44 18337397161670881357 13140716 1 18335989778213133657 13172582 1 18411146826620303145 13538477 17 17313394408679455619 14115302 16 17095525097430703963 14787075 74 15048596297517068394 14817 1 17971444382873208144 15207287 21 18200859717170313374 15219456 202 17916300541966750950 15490181 7 17400362243699934700 15852999 172 17845637253053301911 16945 1 18271822236312960180 200 152 16128361684485130511 20201158 50 18130785637935095798 20233049 118 17604416406410661077 20645476 183 16950564346511531947 21501502 16 18338802341551989229 22344851 262 18058997471585370607 22721475 48 18413112757515862189 22802520 49 18336562589263727665 232386 152 17968093118760659794 2334 1 18047194330267542433 23402539 116 18268128916794543237 23419403 2 16462411068087892033 23559900 14 18187641389367250754 2748010 2 18189901009667671589 296302 2 18202563981863043616 568465 68 17704065222751139474 7364860 26 18268428125681240952 74978 22 18114178683133885547 77492 1 17023472936705571512 81228 2 18265061223455591880 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.54 2.29 1.4 0.48 0.56 0.28 -1.28 0.01 -0.35 -0.57 0.22 -0.42 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.422 > <PUBCHEM_SHAPE_VOLUME> 190.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026861: 4,10-Longipinanedione
