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Showing structure for FDB024124 (S-(2-Methylpropionyl)-dihydrolipoamide-E)
11953835 -OEChem-03122001473D 40 39 0 1 0 0 0 0 0999 V2000 -0.1380 0.7072 2.0850 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -0.1578 -0.6426 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 1.0814 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 0.5896 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 -1.5176 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.9666 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 0.6399 0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5808 -0.1906 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 1.6135 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 0.2079 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 1.4727 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -0.9154 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 -1.1775 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.0500 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 -0.5206 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -2.0949 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9501 -0.7543 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 1.2075 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 1.8680 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -0.3843 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.4875 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -1.0626 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 1.5103 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 2.6453 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 0.4954 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 1.0956 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 2.2269 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 1.6777 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -1.7984 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -1.2017 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 2.0059 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 -1.7148 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8377 -1.5804 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -2.4360 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -2.9808 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4166 -0.2430 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 -1.6250 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 -0.0676 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 -1.3734 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -2.4260 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11953835 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 82 7 34 49 67 109 51 83 14 81 33 86 78 8 96 12 29 6 53 2 41 88 64 66 58 76 27 17 73 79 93 19 61 89 70 91 95 36 23 111 98 102 54 15 87 80 77 4 22 94 84 11 48 40 26 110 39 71 112 16 25 10 72 60 46 50 99 100 69 28 31 30 97 101 45 3 21 62 18 59 74 113 38 104 57 68 103 5 75 90 43 107 35 9 47 37 24 65 92 56 42 20 52 63 106 85 13 105 108 32 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.41 11 0.23 12 0.06 13 0.06 14 0.65 15 0.57 2 -0.37 3 -0.57 31 0.18 39 0.37 4 -0.57 40 0.37 5 -0.8 7 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 donor 3 13 16 17 hydrophobe 4 6 8 10 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00B666AB00000001 > <PUBCHEM_MMFF94_ENERGY> 21.1067 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18412829079226171044 106641 1 12967122839919300055 11089746 13 9583512105729965064 11315181 36 18202565090692794553 11524674 6 16845851304368257039 117890 112 9439400237948769516 12714333 28 13840262585130129925 13257819 101 10881671425675913459 13288520 33 18410573994569723341 13403585 85 11671788169740946003 13668630 136 18186802486847540110 13673619 4 18130786776238819905 13740256 8 18409730685882779733 13885169 127 18342174428488921373 13964095 4 17894623739551350717 13968360 50 14923933536131884912 14123256 10 16587740936783420503 14123256 34 18410579508738136107 1420 363 17275103921185989564 14251718 22 18260266339567835996 14251732 16 18411699911408723016 14251764 18 12535341311855342693 14350574 20 18335137604951236700 14729087 3 8142083152674018310 15183329 4 17967247589712976082 15501527 24 17458062664136788160 15716309 27 18131911572328017677 17834072 8 16950282922857975507 18006028 8 17418091027105610033 19784866 240 18413112766121880845 20281389 69 10375870775320607958 20526848 3 8718829807680449143 20621476 38 18338797798489673758 20621476 66 9727628419319458478 20767249 213 7925910387465608580 21150785 3 17894915144423786708 21267235 1 18334577975751015291 21304253 13 11455883668353797594 21623969 137 17632298960486931590 21637258 2 18272926137666441973 22224240 67 13470683745880692900 22288116 15 13118291420983724371 22896161 15 18410011057448527852 23035841 295 18410855451538233698 23402539 116 18113618958537802053 23559900 14 18115587183172834985 246663 6 17346604063155689622 2767999 5 7997972379312813798 2838139 119 10737285770593241091 3004659 81 17967809474598754205 3009799 131 14418132915724929316 351380 3 18412820283412866686 5104073 3 15122929846306906739 5207 217 16370727036542563177 559249 180 18411980248603884541 59682541 35 10447641440479955935 59682541 52 14057272044775653080 999808 66 18261120698852737259 > <PUBCHEM_SHAPE_MULTIPOLES> 340.83 20.56 1.64 1.09 15.24 0.23 -0.6 11.71 3.8 -1.15 -0.14 -0.46 -0.16 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 616.384 > <PUBCHEM_SHAPE_VOLUME> 219.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB024124 (S-(2-Methylpropionyl)-dihydrolipoamide-E)
