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Showing structure for CHEM029907: Isomarasmone
14433034 -OEChem-03242304243D 38 41 0 1 0 0 0 0 0999 V2000 -2.3953 1.3708 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.1638 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 2.5848 -0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 1.7984 -2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 0.3193 0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 0.5830 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7600 -0.3898 -0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1029 -0.1679 0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0064 -0.9350 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.6683 0.6372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3326 0.7000 0.9128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0599 -1.5237 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.3790 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 1.3114 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 1.0850 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 0.1878 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -2.0022 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -1.5159 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -1.4455 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -2.0858 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 0.2088 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -0.4062 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 2.2731 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 1.4565 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -2.3877 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -1.1436 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 0.5078 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 1.8907 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -2.8044 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -1.9375 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -2.0978 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -1.7984 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -2.2808 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.6464 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.7998 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -2.9679 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -2.4010 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 3.2732 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433034 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 10 20 19 11 13 5 8 15 12 14 7 2 17 3 6 16 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.28 11 0.56 12 0.14 13 -0.28 14 0.66 15 0.06 16 0.45 17 -0.29 18 0.42 2 -0.56 29 0.15 3 -0.68 38 0.4 4 -0.57 5 -0.57 6 0.06 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 9 19 20 hydrophobe 5 1 6 8 11 14 rings 5 2 8 11 13 18 rings 6 6 7 8 12 13 17 rings 6 6 7 9 10 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00DC3B0A00000001 > <PUBCHEM_MMFF94_ENERGY> 60.3075 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.77 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17897448289563505186 10948715 1 13686310087874112003 11086676 242 18337403724095988787 11132069 177 18270109240631874482 11315181 36 8502381053524216136 11578080 2 15792558811569537949 12011746 2 18343868796695975359 12251169 10 18271812375237022723 12382932 28 18272645740726380018 12403814 3 18261106422006638692 12423570 1 7888187775424851408 12491281 212 14476957874237379483 12696612 119 18341612680535057576 12716301 132 17970055665401623633 13140716 1 17837201950232183106 13172582 1 18343590624565056295 13464514 151 16749848240915546573 141345 1 14476415888129911751 14223421 5 18270116945318309410 144361 1 18051165697347113151 14617773 55 17269742899413903846 14817 1 11596864019586368917 15309172 13 17917990568368712934 15881359 60 18051099735418696687 16945 1 18341335607815539595 18981168 100 16772364409601728002 20691752 17 18114470058147753427 21501502 16 18197218263597529489 22721475 48 18409450327254499506 2334 1 18343014493520767758 23388829 49 17549255286808664767 23419403 2 16765865278053151255 23493267 7 17973452001011245710 23559900 14 18191868912639288238 2748010 2 18270393893641797430 598444 67 18192715531585383095 81228 2 17749385919495769877 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 4.62 2.37 1.52 0.63 0.08 -0.4 -0.77 1.54 0.17 -0.43 -0.13 0.14 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 849.199 > <PUBCHEM_SHAPE_VOLUME> 202.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029907: Isomarasmone
