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Showing structure for CHEM042776: Bez 223
5745124 -OEChem-10101914433D 33 33 0 0 0 0 0 0 0999 V2000 -1.6635 -0.7950 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 1.1276 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -1.0953 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 1.0793 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 0.4361 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -0.5401 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 1.3019 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 1.0905 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -0.7107 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -0.4488 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -0.6835 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -0.4822 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -0.7692 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -0.5677 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 0.0559 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 1.0014 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 0.7540 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 2.1832 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 1.6860 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 0.3923 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 1.9438 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 1.4840 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.0496 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -0.9042 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -0.7334 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -0.3740 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -0.9055 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -0.5456 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 1.4448 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 1.6056 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 2.0570 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 0.6987 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 0.8586 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5745124 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 34 29 23 10 48 39 26 41 61 49 12 27 36 6 59 50 18 55 54 9 60 28 37 46 53 19 40 2 52 63 8 56 33 58 57 47 38 21 7 24 62 20 44 3 45 25 11 22 42 17 15 4 35 43 14 16 30 32 5 13 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 0.27 2 -0.65 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.36 32 0.36 33 0.5 4 -0.99 5 0.34 6 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 15 anion 3 5 7 8 hydrophobe 6 6 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0057A9E400000001 > <PUBCHEM_MMFF94_ENERGY> 48.7281 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.665 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 15719682064664053676 11031198 65 16702304533427667294 11128504 68 15123508146995683760 11132069 177 16515407365205822586 11401426 45 17167578293712141271 12236239 1 18040712563456951291 12251169 10 15430039859436141626 12507560 40 17604141506975834102 12616999 72 16559034861620407094 12670543 26 15554179090484085212 12670546 177 15123502653653566088 13214271 11 17775564230738488677 13897977 58 18413108376723164245 14115302 16 11743827088828034333 14251731 8 8718556012099690042 14252887 29 15719390586555250898 14911166 2 15410895180438102558 14943859 89 18272088305495388986 14993402 34 13830129481615452846 15048467 5 18343303631162265761 15209294 21 17748821908811702108 15775835 57 18187365394030279307 16945 1 16443925876505897067 17834072 8 11455897936113127203 17844478 74 17060340695698990219 18186145 218 18339368466008319286 18522853 276 17240483589344622269 187816 3 15338843083984706742 192875 21 16298109791239182245 19784866 140 14333141745256336924 200 152 17022900164447040719 20279233 1 13767928992135535843 20645477 56 18411419544538589710 20871999 31 17702933850750052407 21119208 17 13039184809964484310 22854114 59 17385441012223120524 23402539 116 18343295976775923559 23402655 69 16271928160381946841 23557571 272 18201443639475297806 23559900 14 18059297543992597214 2748010 2 15408897449351833502 2916195 48 18336823182368252512 296302 2 18335701620209203331 351380 180 18040715879060921100 4047638 21 18409733950311002362 4072396 5 14996271527130596450 4325135 7 18271524294700681735 474 4 18188212117142824724 4990 188 13758356678553896068 5104073 3 17096645405601682345 57005193 9 15213017154612515265 76465 3 12540991736491464329 > <PUBCHEM_SHAPE_MULTIPOLES> 306.68 9.6 1.25 1.2 4.78 0.23 0.01 3.38 0.5 -0.1 0.03 -0.03 0.02 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.755 > <PUBCHEM_SHAPE_VOLUME> 176.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042776: Bez 223
