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Showing structure for FDB014872 (Anhydromarasmone)
14433033 -OEChem-03252309413D 35 38 0 1 0 0 0 0 0999 V2000 -2.2636 1.0290 0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -0.4074 -1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.4844 2.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 2.8624 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.5789 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0896 -0.3656 0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8769 -0.1538 -0.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3237 -0.6767 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.5527 -0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4418 -1.6512 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.5031 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 1.0707 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 1.7883 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -2.1908 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 -1.7310 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 0.5481 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -1.0921 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -1.8038 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 1.6610 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.1824 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -0.1963 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 1.4108 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -1.4169 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -2.4492 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -3.1066 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -2.1703 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -2.3361 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 0.5137 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.3086 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -2.0104 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -1.2777 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -1.5667 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -1.9781 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -2.7575 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 2.4962 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433033 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 2 9 6 3 7 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.14 11 -0.28 12 0.66 13 0.49 14 -0.29 15 0.42 16 -0.29 19 -0.14 2 -0.56 25 0.15 28 0.15 3 -0.57 35 0.15 4 -0.57 5 0.12 7 0.14 8 0.14 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 8 17 18 hydrophobe 5 1 5 7 9 12 rings 5 2 7 9 11 15 rings 6 5 6 7 10 11 14 rings 6 5 6 8 13 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00DC3B0900000001 > <PUBCHEM_MMFF94_ENERGY> 54.1997 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.628 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17968935438924903134 11578080 2 18053347020980031560 12423570 1 11820425528465587121 13140716 1 18334579035969621282 13172582 1 18263651675428888834 13299463 15 18046352108402412940 141345 1 13358558603775203611 144361 1 18191584357379371802 14617773 55 18271255983587684640 14761567 1 18048606103023468596 14817 1 16391357263466885657 15001771 113 18341617048342821661 15490181 7 17618507579981163418 15775835 57 17749106699139350614 16945 1 17974287934506300798 18981168 100 15286223811611630646 19010151 120 18262503824033984098 20905425 154 17688306111347552646 21501502 16 18191024701671362367 22112679 90 18412546487695191392 22802520 49 17900542590325575455 2334 1 18262523709658705006 23388829 49 17897994751511991178 23402539 116 18267283401154188694 23419403 2 17624364931762346528 23557571 272 17775000198021181734 23559900 14 18129930188636389498 2748010 2 16893435152281944326 353137 74 18119253006378720626 63268167 104 18260832626315278916 6992083 37 18054523408495521736 7364860 26 18125710438216368781 81228 2 18341899524178800786 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 4.14 2.51 1.48 0.63 0.42 0.57 -1.12 -1.12 0.14 -0.06 -0.15 0.13 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 822.29 > <PUBCHEM_SHAPE_VOLUME> 193.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014872 (Anhydromarasmone)
