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atoms_data.txt
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atoms_data.txt
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Atoms(symbols='C3NC2NH12', pbc=False) [6.86645508e-05]
Atoms(symbols='CNC5H13', pbc=False) [9.91821289e-05]
Atoms(symbols='C5ONH9', pbc=False) [0.00022125]
Atoms(symbols='CNC3NCH14', pbc=False) [0.00028229]
Atoms(symbols='OC4NCH13', pbc=False) [0.00041962]
Atoms(symbols='COC5H8', pbc=False) [0.00052261]
Atoms(symbols='C3OC3H14', pbc=False) [0.00054932]
Atoms(symbols='C3OC2OH12', pbc=False) [0.0005722]
Atoms(symbols='C7H14', pbc=False) [0.00059509]
Atoms(symbols='C5NCH13', pbc=False) [0.00067139]
Atoms(symbols='C3NC3H15', pbc=False) [0.00078583]
Atoms(symbols='C5NCH11', pbc=False) [0.00079346]
Atoms(symbols='C2NC3NH12', pbc=False) [0.00083923]
Atoms(symbols='OC6H8', pbc=False) [0.00084686]
Atoms(symbols='C2NC4H13', pbc=False) [0.00086212]
Atoms(symbols='C2OCN2CH6', pbc=False) [0.0009079]
Atoms(symbols='C5N2H12', pbc=False) [0.00091553]
Atoms(symbols='OC2NC3H13', pbc=False) [0.0009346]
Atoms(symbols='C4NOH9', pbc=False) [0.0009613]
Atoms(symbols='NC3OC2H11', pbc=False) [0.00107574]
Atoms(symbols='NC5NH12', pbc=False) [0.00109863]
Atoms(symbols='COC5H8', pbc=False) [0.00110626]
Atoms(symbols='C6NH13', pbc=False) [0.00119019]
Atoms(symbols='C3NC2NH12', pbc=False) [0.00121307]
Atoms(symbols='C4NOCH9', pbc=False) [0.00127029]
Atoms(symbols='C3N2C2H10', pbc=False) [0.00135803]
Atoms(symbols='C4NCNH12', pbc=False) [0.00143433]
Atoms(symbols='NC5H11', pbc=False) [0.00154114]
Atoms(symbols='C3NCSNH8', pbc=False) [0.00154877]
Atoms(symbols='C6OH12', pbc=False) [0.00157166]
Atoms(symbols='C4OCNH11', pbc=False) [0.00165558]
Atoms(symbols='C7H14', pbc=False) [0.00165558]
Atoms(symbols='COC4NH9', pbc=False) [0.00170898]
Atoms(symbols='C3N2COH6', pbc=False) [0.00173187]
Atoms(symbols='C2OC2NOH7', pbc=False) [0.00186157]
Atoms(symbols='C3OC3H10', pbc=False) [0.00197601]
Atoms(symbols='CNC2OC2H11', pbc=False) [0.00209045]
Atoms(symbols='CN2C3OH8', pbc=False) [0.00209427]
Atoms(symbols='ONC2OC2H9', pbc=False) [0.00209808]
Atoms(symbols='C6OH12', pbc=False) [0.0022049]
Atoms(symbols='C5NH7', pbc=False) [0.00235748]
Atoms(symbols='COC4OH10', pbc=False) [0.00237656]
Atoms(symbols='C4O2H10', pbc=False) [0.00239182]
Atoms(symbols='OC4NOH7', pbc=False) [0.00248718]
Atoms(symbols='SCNC3NH6', pbc=False) [0.00261307]
Atoms(symbols='C5O2H10', pbc=False) [0.00263977]
Atoms(symbols='C3NC2NH8', pbc=False) [0.00269318]
Atoms(symbols='C2OC4H14', pbc=False) [0.00271606]
Atoms(symbols='C3OC2NH9', pbc=False) [0.00272369]
Atoms(symbols='NC3NC2H10', pbc=False) [0.00273895]
Atoms(symbols='N2C4OH8', pbc=False) [0.00274658]
Atoms(symbols='C7H14', pbc=False) [0.00282669]
Atoms(symbols='C6OH10', pbc=False) [0.00289154]
Atoms(symbols='NC3OC2H9', pbc=False) [0.00298309]
Atoms(symbols='C5NOH11', pbc=False) [0.00299835]
Atoms(symbols='C4ONCH13', pbc=False) [0.00312805]
Atoms(symbols='C7H14', pbc=False) [0.00316238]
Atoms(symbols='C3NC2OH11', pbc=False) [0.0031662]
Atoms(symbols='C3OCN2H10', pbc=False) [0.00317383]
Atoms(symbols='CN2C4H10', pbc=False) [0.00318527]
Atoms(symbols='C4ONOH9', pbc=False) [0.00318909]
Atoms(symbols='OSO2C3H4', pbc=False) [0.0031929]
Atoms(symbols='C5NOH13', pbc=False) [0.00325775]
Atoms(symbols='C3OC2NH11', pbc=False) [0.00336456]
Atoms(symbols='C3ONH7', pbc=False) [0.00345612]
Atoms(symbols='NC3NC2H12', pbc=False) [0.00351715]
Atoms(symbols='NC5OH7', pbc=False) [0.00353241]
Atoms(symbols='OC3OC2H12', pbc=False) [0.00354004]
Atoms(symbols='OC5OH8', pbc=False) [0.00354767]
Atoms(symbols='C5OH10', pbc=False) [0.00356293]
Atoms(symbols='C6OH12', pbc=False) [0.00363922]
Atoms(symbols='C6H12', pbc=False) [0.00364304]
Atoms(symbols='C3NC2H11', pbc=False) [0.00364685]
Atoms(symbols='ONCOC3H7', pbc=False) [0.00378418]
Atoms(symbols='CONC4H11', pbc=False) [0.00388718]
Atoms(symbols='OC2OC3H10', pbc=False) [0.00392151]
Atoms(symbols='CNC3NOH6', pbc=False) [0.00392914]
Atoms(symbols='C7H10', pbc=False) [0.0039444]
Atoms(symbols='OC6H10', pbc=False) [0.00400543]
Atoms(symbols='C4NOH7', pbc=False) [0.00402069]
Atoms(symbols='C4N2CH10', pbc=False) [0.00403595]
Atoms(symbols='NC2NC2OH12', pbc=False) [0.00403595]
Atoms(symbols='COC4NH11', pbc=False) [0.00406647]
Atoms(symbols='NC6H9', pbc=False) [0.00415039]
Atoms(symbols='C6OH12', pbc=False) [0.00418091]
Atoms(symbols='NC5NH10', pbc=False) [0.00426483]
Atoms(symbols='C4NCNH10', pbc=False) [0.00435257]
Atoms(symbols='OC5OH8', pbc=False) [0.00436401]
Atoms(symbols='OC3NC2H7', pbc=False) [0.00436783]
Atoms(symbols='C4N2CH10', pbc=False) [0.00442505]
Atoms(symbols='N2C5H10', pbc=False) [0.00450134]
Atoms(symbols='OC6H8', pbc=False) [0.00462341]
Atoms(symbols='NC6H13', pbc=False) [0.00466156]
Atoms(symbols='C3OCOCH10', pbc=False) [0.00467682]
Atoms(symbols='NSO2C3H7', pbc=False) [0.00468445]
Atoms(symbols='COC3N2H8', pbc=False) [0.00476837]
Atoms(symbols='C2NC4H11', pbc=False) [0.00482941]
Atoms(symbols='COCOC3H12', pbc=False) [0.00485229]
Atoms(symbols='C5O2H12', pbc=False) [0.00489807]
Atoms(symbols='C2OCOC2H4', pbc=False) [0.00492859]
Atoms(symbols='C5N2H10', pbc=False) [0.00496674]
Atoms(symbols='C3NONCH6', pbc=False) [0.00498199]
Atoms(symbols='NC3OC2H7', pbc=False) [0.00498962]
Atoms(symbols='OC3OC2H8', pbc=False) [0.00502014]
Atoms(symbols='C3NC3H13', pbc=False) [0.00508118]
Atoms(symbols='C4ON2H10', pbc=False) [0.00508881]
Atoms(symbols='COC3OCH10', pbc=False) [0.00509262]
Atoms(symbols='C3NC3H13', pbc=False) [0.00514221]
Atoms(symbols='C4NC2H13', pbc=False) [0.00514984]
Atoms(symbols='NC6H11', pbc=False) [0.00520325]
Atoms(symbols='C7H10', pbc=False) [0.00522232]
Atoms(symbols='CNC2OC2H13', pbc=False) [0.00526428]
Atoms(symbols='C4OC2H10', pbc=False) [0.00527191]
Atoms(symbols='C2OC3OH10', pbc=False) [0.00532532]
Atoms(symbols='NC3ONCH10', pbc=False) [0.00534058]
Atoms(symbols='NC5H11', pbc=False) [0.00538635]
Atoms(symbols='C2OC3NH11', pbc=False) [0.00556183]
Atoms(symbols='C6H10', pbc=False) [0.00557709]
Atoms(symbols='NC2O2C2H7', pbc=False) [0.00570679]
Atoms(symbols='C4O2H6', pbc=False) [0.00579834]
Atoms(symbols='C6NH13', pbc=False) [0.0058136]
Atoms(symbols='CNC2OC2H13', pbc=False) [0.00588226]
Atoms(symbols='CNC3NCH14', pbc=False) [0.00589752]
Atoms(symbols='COC2NCOH9', pbc=False) [0.00592422]
Atoms(symbols='C3NC2OH7', pbc=False) [0.00598145]
Atoms(symbols='NC5OH11', pbc=False) [0.00601578]
Atoms(symbols='OCNCOC2H5', pbc=False) [0.0061264]
Atoms(symbols='C6OH14', pbc=False) [0.00634766]
Atoms(symbols='C4NCOH9', pbc=False) [0.00643158]
Atoms(symbols='NC2NC3H10', pbc=False) [0.00643158]
Atoms(symbols='NC5NH12', pbc=False) [0.0064621]
Atoms(symbols='CNC3NCH14', pbc=False) [0.0064888]
Atoms(symbols='C4ONCH7', pbc=False) [0.00665283]
Atoms(symbols='COC3H8', pbc=False) [0.00673294]
Atoms(symbols='C4OCH8', pbc=False) [0.0067482]
Atoms(symbols='C6OH10', pbc=False) [0.00693512]
Atoms(symbols='C6OH10', pbc=False) [0.00707245]
Atoms(symbols='C5NOH9', pbc=False) [0.00713348]
Atoms(symbols='OC4NCH11', pbc=False) [0.00719452]
Atoms(symbols='CONC3NH6', pbc=False) [0.00720978]
Atoms(symbols='C2OC4H12', pbc=False) [0.00724792]
Atoms(symbols='COC5H10', pbc=False) [0.00740051]
Atoms(symbols='COCOC3H10', pbc=False) [0.00743103]
Atoms(symbols='C4N2CH12', pbc=False) [0.00749207]
Atoms(symbols='COC4OH10', pbc=False) [0.00749969]
Atoms(symbols='C5NH7', pbc=False) [0.00749969]
Atoms(symbols='C3ONC2H9', pbc=False) [0.00752258]
Atoms(symbols='CN2C3OH10', pbc=False) [0.00760651]
Atoms(symbols='C4N2CH10', pbc=False) [0.00763702]
Atoms(symbols='C4OC2H14', pbc=False) [0.00772858]
Atoms(symbols='C4N2CH12', pbc=False) [0.00774384]
Atoms(symbols='C2NC2NOH10', pbc=False) [0.00779724]
Atoms(symbols='C2N2C2OH10', pbc=False) [0.00783539]
Atoms(symbols='C3NCNCH12', pbc=False) [0.00785065]
Atoms(symbols='C7H10', pbc=False) [0.00788116]
Atoms(symbols='C4NC2H15', pbc=False) [0.00792313]
Atoms(symbols='C5NOH9', pbc=False) [0.00792694]
Atoms(symbols='C2OC2OCH8', pbc=False) [0.00798798]
Atoms(symbols='C7H16', pbc=False) [0.00806046]
Atoms(symbols='OCN2C3H6', pbc=False) [0.00811768]
Atoms(symbols='C2NC3OH11', pbc=False) [0.00814056]
Atoms(symbols='C5NH11', pbc=False) [0.00818634]
Atoms(symbols='C7H12', pbc=False) [0.00831604]
Atoms(symbols='CNC4NH8', pbc=False) [0.00834656]
Atoms(symbols='C7H8', pbc=False) [0.00834656]
Atoms(symbols='C6OH10', pbc=False) [0.00839996]
Atoms(symbols='COC4OH12', pbc=False) [0.00844193]
Atoms(symbols='OC5OH10', pbc=False) [0.00875473]
Atoms(symbols='C3NCNSH2', pbc=False) [0.00878906]
Atoms(symbols='C5NOH11', pbc=False) [0.00888824]
Atoms(symbols='OC4OCH8', pbc=False) [0.0089798]
Atoms(symbols='C2OC3H10', pbc=False) [0.00902557]
Atoms(symbols='NC2NC3H14', pbc=False) [0.00904083]
Atoms(symbols='C6NH13', pbc=False) [0.00904846]
Atoms(symbols='C5NCH15', pbc=False) [0.00915527]
Atoms(symbols='CN2C4H10', pbc=False) [0.00928497]
Atoms(symbols='C5NCH9', pbc=False) [0.0092926]
Atoms(symbols='C5ONH11', pbc=False) [0.00931549]
Atoms(symbols='C3OCN2H8', pbc=False) [0.0093689]
Atoms(symbols='C3ONC2H9', pbc=False) [0.00937271]
Atoms(symbols='COC3OCH10', pbc=False) [0.00939178]
Atoms(symbols='C7H10', pbc=False) [0.00939178]
Atoms(symbols='C4OC2H10', pbc=False) [0.00943756]
Atoms(symbols='C2OC3NH11', pbc=False) [0.00944519]
Atoms(symbols='C3OC3H10', pbc=False) [0.00946045]
Atoms(symbols='C4ONOH9', pbc=False) [0.0094986]
Atoms(symbols='C3NCOCH9', pbc=False) [0.00954437]
Atoms(symbols='C3NC3H9', pbc=False) [0.00956726]
Atoms(symbols='C3NCOH7', pbc=False) [0.00962067]
Atoms(symbols='C2OCNCNH8', pbc=False) [0.00976562]
Atoms(symbols='NC5OH11', pbc=False) [0.00976562]
Atoms(symbols='C2N2C3H10', pbc=False) [0.00985336]
Atoms(symbols='C4NC2H11', pbc=False) [0.00988007]
Atoms(symbols='C6NH13', pbc=False) [0.00993347]
Atoms(symbols='NC2NC2OH12', pbc=False) [0.01005554]
Atoms(symbols='C3NC3H11', pbc=False) [0.01017761]
Atoms(symbols='NC2NC2H10', pbc=False) [0.01022339]
Atoms(symbols='C2NOC3H9', pbc=False) [0.01030731]
Atoms(symbols='C5NOH9', pbc=False) [0.01030731]
Atoms(symbols='COC2NCNH8', pbc=False) [0.01036835]
Atoms(symbols='OC3OC2H6', pbc=False) [0.01042175]
Atoms(symbols='OC2N2C2H8', pbc=False) [0.01043701]
Atoms(symbols='C2OC2NCH9', pbc=False) [0.01048279]
Atoms(symbols='C3OC3H12', pbc=False) [0.01052856]
Atoms(symbols='C6OH10', pbc=False) [0.01065063]
Atoms(symbols='C5N2H12', pbc=False) [0.01071167]
Atoms(symbols='C4NCNH10', pbc=False) [0.01078033]
Atoms(symbols='C6OH12', pbc=False) [0.01080322]
Atoms(symbols='C7H10', pbc=False) [0.01082611]
Atoms(symbols='C2NC4H15', pbc=False) [0.01091385]
Atoms(symbols='C3ONCNH6', pbc=False) [0.01098633]
Atoms(symbols='C3OC2NH11', pbc=False) [0.01099396]
Atoms(symbols='COC5H12', pbc=False) [0.01102448]
Atoms(symbols='NC6H9', pbc=False) [0.01103973]
Atoms(symbols='C4N2OH10', pbc=False) [0.0111084]
Atoms(symbols='C2NOCNCH10', pbc=False) [0.01119995]
Atoms(symbols='C4OCOH8', pbc=False) [0.01119995]
Atoms(symbols='C4ONCH7', pbc=False) [0.0112381]
Atoms(symbols='C3OC2NH7', pbc=False) [0.01128387]
Atoms(symbols='CN2C3H6', pbc=False) [0.01130676]
Atoms(symbols='C5NOH13', pbc=False) [0.01138306]
Atoms(symbols='OCNC4H9', pbc=False) [0.01161575]
Atoms(symbols='NC4NOH6', pbc=False) [0.01161957]
Atoms(symbols='CNC5H13', pbc=False) [0.0116539]
Atoms(symbols='CNC5H11', pbc=False) [0.01173401]
Atoms(symbols='C2NC2NH12', pbc=False) [0.01173401]
Atoms(symbols='NCNC4H8', pbc=False) [0.01182556]
Atoms(symbols='COC2OC2H10', pbc=False) [0.01194763]
Atoms(symbols='C3OC2NH11', pbc=False) [0.01194763]
Atoms(symbols='C3OC3H12', pbc=False) [0.01197815]
Atoms(symbols='C5OCH12', pbc=False) [0.01200104]
Atoms(symbols='C4NC2H11', pbc=False) [0.01207352]
Atoms(symbols='COC2OC2H4', pbc=False) [0.01208496]
Atoms(symbols='C7H12', pbc=False) [0.01213074]
Atoms(symbols='C6OH10', pbc=False) [0.01213074]
Atoms(symbols='C3OC2OH10', pbc=False) [0.01216888]
Atoms(symbols='OC6H8', pbc=False) [0.01228333]
Atoms(symbols='C3OC3H10', pbc=False) [0.01238632]
Atoms(symbols='C2NC3OH11', pbc=False) [0.01245117]
Atoms(symbols='CNCNC3H10', pbc=False) [0.01254272]
Atoms(symbols='C6NH11', pbc=False) [0.01255035]
Atoms(symbols='C2OC4H8', pbc=False) [0.01264954]
Atoms(symbols='C3OC3H12', pbc=False) [0.01268005]
Atoms(symbols='NC3NCOH10', pbc=False) [0.01269913]
Atoms(symbols='COC4NH13', pbc=False) [0.01270294]
Atoms(symbols='COC4OH8', pbc=False) [0.01276779]
Atoms(symbols='COC3NOH7', pbc=False) [0.01280212]
Atoms(symbols='OC5NH9', pbc=False) [0.01289749]
Atoms(symbols='C6H10', pbc=False) [0.01300049]
Atoms(symbols='C4NOH11', pbc=False) [0.0131073]
Atoms(symbols='C5N2H10', pbc=False) [0.01311493]
Atoms(symbols='NC2OC2OH9', pbc=False) [0.01313782]
Atoms(symbols='NC6H9', pbc=False) [0.01316071]
Atoms(symbols='C2OCOC2H10', pbc=False) [0.01319885]
Atoms(symbols='C2OC3NH5', pbc=False) [0.01322937]
Atoms(symbols='C4ONCH9', pbc=False) [0.013237]
Atoms(symbols='COC2N2CH10', pbc=False) [0.01329041]
Atoms(symbols='C5NOH11', pbc=False) [0.01329803]
Atoms(symbols='C3NC2NH8', pbc=False) [0.01329803]
Atoms(symbols='C3NC3H13', pbc=False) [0.01337814]
Atoms(symbols='C3NC2OH11', pbc=False) [0.01343536]
Atoms(symbols='OC5OH8', pbc=False) [0.01343536]
Atoms(symbols='COC2N2CH10', pbc=False) [0.01348114]
Atoms(symbols='C3NCNCH10', pbc=False) [0.01353455]
Atoms(symbols='C3NC3H13', pbc=False) [0.01358032]
Atoms(symbols='C3NC3H13', pbc=False) [0.01360321]
Atoms(symbols='OC6H12', pbc=False) [0.01381302]
Atoms(symbols='OC4OCH6', pbc=False) [0.01384735]
Atoms(symbols='C6NH11', pbc=False) [0.01386261]
Atoms(symbols='C7H10', pbc=False) [0.0138855]
Atoms(symbols='OC6H10', pbc=False) [0.01400757]
Atoms(symbols='C7H14', pbc=False) [0.01411438]
Atoms(symbols='C4OC2H10', pbc=False) [0.01420975]
Atoms(symbols='C5H10', pbc=False) [0.01421356]
Atoms(symbols='C3NC3H13', pbc=False) [0.01421356]
Atoms(symbols='C7H14', pbc=False) [0.01421356]
Atoms(symbols='C3NC3H15', pbc=False) [0.01432419]
Atoms(symbols='C5N2H12', pbc=False) [0.01441193]
Atoms(symbols='CNCNC2OH8', pbc=False) [0.01441956]
Atoms(symbols='C3OCNOH7', pbc=False) [0.01445007]
Atoms(symbols='NCNC3NH5', pbc=False) [0.01453781]
Atoms(symbols='C4NCNH14', pbc=False) [0.01456451]
Atoms(symbols='C4ONH11', pbc=False) [0.0145874]
Atoms(symbols='CNC4NH10', pbc=False) [0.01459503]
Atoms(symbols='C5NH11', pbc=False) [0.01459885]
Atoms(symbols='ONC4OH5', pbc=False) [0.01461029]
Atoms(symbols='C3OC2OH6', pbc=False) [0.01462173]
Atoms(symbols='NC4OH5', pbc=False) [0.01468658]
Atoms(symbols='C2OC4H12', pbc=False) [0.01470947]
Atoms(symbols='SCNC2NCH6', pbc=False) [0.01476288]
Atoms(symbols='C3OC3H10', pbc=False) [0.01476288]
Atoms(symbols='NC4OCH11', pbc=False) [0.01483154]
Atoms(symbols='COC3NH9', pbc=False) [0.0149231]
Atoms(symbols='C6NH13', pbc=False) [0.01509857]
Atoms(symbols='C4OC2H12', pbc=False) [0.01515579]
Atoms(symbols='C5NCH15', pbc=False) [0.01515961]
Atoms(symbols='C3NC2OH9', pbc=False) [0.01516724]
Atoms(symbols='C5NCH11', pbc=False) [0.01517487]
Atoms(symbols='OC5NH5', pbc=False) [0.01519775]
Atoms(symbols='NC6H13', pbc=False) [0.01525879]
Atoms(symbols='OC6H10', pbc=False) [0.01531982]
Atoms(symbols='C2NCOCOH9', pbc=False) [0.0153656]
Atoms(symbols='C5OCH12', pbc=False) [0.01542664]
Atoms(symbols='NC5OH9', pbc=False) [0.01542664]
Atoms(symbols='ONC5H7', pbc=False) [0.01546478]
Atoms(symbols='COC5H8', pbc=False) [0.01548767]
Atoms(symbols='COC5H8', pbc=False) [0.0154953]
Atoms(symbols='CNC4OH11', pbc=False) [0.01557159]
Atoms(symbols='C4N2CH12', pbc=False) [0.01558685]
Atoms(symbols='NC2NC3H10', pbc=False) [0.01558685]
Atoms(symbols='C4ONCH11', pbc=False) [0.01570129]
Atoms(symbols='ONC4NH2', pbc=False) [0.01586151]
Atoms(symbols='C6NH13', pbc=False) [0.01589203]
Atoms(symbols='C4OH8', pbc=False) [0.01593781]
Atoms(symbols='C4N2CH12', pbc=False) [0.01598358]
Atoms(symbols='C3N2C2H10', pbc=False) [0.01608276]
Atoms(symbols='CONCNC2H8', pbc=False) [0.01608276]
Atoms(symbols='C3NC3H11', pbc=False) [0.01612854]
Atoms(symbols='C2OC3OH10', pbc=False) [0.01615143]
Atoms(symbols='C2OC3OH8', pbc=False) [0.01615906]
Atoms(symbols='OC3OC2H12', pbc=False) [0.01617432]
Atoms(symbols='C5ONH11', pbc=False) [0.0162468]
Atoms(symbols='OC2NC2OH7', pbc=False) [0.0164032]
Atoms(symbols='COC2OCH10', pbc=False) [0.01647949]
Atoms(symbols='OC5H6', pbc=False) [0.01651382]
Atoms(symbols='N2C4OH8', pbc=False) [0.01652527]
Atoms(symbols='CNC3NOH12', pbc=False) [0.01652527]
Atoms(symbols='C6OH12', pbc=False) [0.01654816]
Atoms(symbols='C3OC3H8', pbc=False) [0.01657867]
Atoms(symbols='CNCNCOCH10', pbc=False) [0.01662445]
Atoms(symbols='COC2OC2H12', pbc=False) [0.01665497]
Atoms(symbols='C7H14', pbc=False) [0.01670074]
Atoms(symbols='NC5OH9', pbc=False) [0.01670837]
Atoms(symbols='NC4O2H11', pbc=False) [0.01672363]
Atoms(symbols='C6NH9', pbc=False) [0.01677704]
Atoms(symbols='CNCNOC2H10', pbc=False) [0.01678467]
Atoms(symbols='OC4NCH13', pbc=False) [0.01689911]
Atoms(symbols='CNCNC2OH8', pbc=False) [0.01692963]
Atoms(symbols='CNC4OH11', pbc=False) [0.01702881]
Atoms(symbols='NC6H11', pbc=False) [0.01707458]
Atoms(symbols='CNCOC2OH9', pbc=False) [0.0171051]
Atoms(symbols='COC5H12', pbc=False) [0.01715851]
Atoms(symbols='C4OCOH10', pbc=False) [0.01715851]
Atoms(symbols='OSOC3OH6', pbc=False) [0.01729584]
Atoms(symbols='C6NH7', pbc=False) [0.01741028]
Atoms(symbols='C5N2H8', pbc=False) [0.01745605]
Atoms(symbols='C7H12', pbc=False) [0.01748657]
Atoms(symbols='N2C5H8', pbc=False) [0.01750946]
Atoms(symbols='C2ONC2OH9', pbc=False) [0.01751709]
Atoms(symbols='OCNC3H9', pbc=False) [0.01753235]
Atoms(symbols='NC2OC3H9', pbc=False) [0.01753616]
Atoms(symbols='C3OCNOH7', pbc=False) [0.01754761]
Atoms(symbols='NC4OCH13', pbc=False) [0.01760101]
Atoms(symbols='NC5OH5', pbc=False) [0.01760101]
Atoms(symbols='NC3OCOH9', pbc=False) [0.01772308]
Atoms(symbols='C4OC2H12', pbc=False) [0.01780701]
Atoms(symbols='C4OCNH13', pbc=False) [0.01785278]
Atoms(symbols='C6OH12', pbc=False) [0.01790619]
Atoms(symbols='CNC5H11', pbc=False) [0.01792145]
Atoms(symbols='NC6H11', pbc=False) [0.01795959]
Atoms(symbols='COC4OH8', pbc=False) [0.01798248]
Atoms(symbols='CN2C4H10', pbc=False) [0.01805115]
Atoms(symbols='OC2OC3H10', pbc=False) [0.01810837]
Atoms(symbols='OC4OH8', pbc=False) [0.01816559]
Atoms(symbols='COC5H10', pbc=False) [0.01826477]
Atoms(symbols='C5NOH11', pbc=False) [0.01828003]
Atoms(symbols='CNC2OCH11', pbc=False) [0.01831818]
Atoms(symbols='NC4O2H11', pbc=False) [0.01833344]
Atoms(symbols='C5NOH11', pbc=False) [0.01843262]
Atoms(symbols='C5OCH8', pbc=False) [0.01850128]
Atoms(symbols='C3OC3H10', pbc=False) [0.01854706]
Atoms(symbols='C3N2C2H12', pbc=False) [0.01860046]
Atoms(symbols='C3NCOCH13', pbc=False) [0.01861954]
Atoms(symbols='C3NCOH11', pbc=False) [0.01872253]
Atoms(symbols='C3NC2OH11', pbc=False) [0.01874542]
Atoms(symbols='OC3NC2H7', pbc=False) [0.01875305]
Atoms(symbols='CNC2OCOH9', pbc=False) [0.01875687]
Atoms(symbols='OC3NC2H11', pbc=False) [0.01879883]
Atoms(symbols='C3NC3H9', pbc=False) [0.01880264]
Atoms(symbols='C6NH13', pbc=False) [0.01882172]
Atoms(symbols='CNC3NCH14', pbc=False) [0.01885986]
Atoms(symbols='C4SCNH7', pbc=False) [0.0188942]
Atoms(symbols='C5N2H12', pbc=False) [0.01895905]
Atoms(symbols='COCONC2H7', pbc=False) [0.01896286]
Atoms(symbols='C7H10', pbc=False) [0.019104]
Atoms(symbols='C7H14', pbc=False) [0.01912689]
Atoms(symbols='NC5OH7', pbc=False) [0.01913452]
Atoms(symbols='C3NC3H15', pbc=False) [0.01924133]
Atoms(symbols='OC4OH6', pbc=False) [0.01937866]
Atoms(symbols='NCOC4H5', pbc=False) [0.01945114]
Atoms(symbols='C4NCOH11', pbc=False) [0.01958466]
Atoms(symbols='C4OC2H14', pbc=False) [0.01973343]
Atoms(symbols='C6NH11', pbc=False) [0.01974487]
Atoms(symbols='COC5H12', pbc=False) [0.01974487]
Atoms(symbols='C3OC2OH10', pbc=False) [0.01984406]
Atoms(symbols='C5OCH14', pbc=False) [0.01994324]
Atoms(symbols='C3NC2NH14', pbc=False) [0.01999664]
Atoms(symbols='C4NCNH14', pbc=False) [0.02007294]
Atoms(symbols='C5ONH11', pbc=False) [0.02008438]
Atoms(symbols='C4NCH11', pbc=False) [0.02016449]
Atoms(symbols='C2NC3OH11', pbc=False) [0.02017212]
Atoms(symbols='C3NCONH8', pbc=False) [0.02021027]
Atoms(symbols='COC4OH12', pbc=False) [0.02024841]
Atoms(symbols='C3OC2OH10', pbc=False) [0.02026367]
Atoms(symbols='C6NH9', pbc=False) [0.02031708]
Atoms(symbols='CNC3NCH10', pbc=False) [0.02036285]
Atoms(symbols='CONC3NH8', pbc=False) [0.02038574]
Atoms(symbols='NC2OC3H11', pbc=False) [0.02051544]
Atoms(symbols='C6OH10', pbc=False) [0.02054596]
Atoms(symbols='OC4OH8', pbc=False) [0.02058411]
Atoms(symbols='C5NCH11', pbc=False) [0.02062225]
Atoms(symbols='C2NOCNCH10', pbc=False) [0.02062988]
Atoms(symbols='COC5H10', pbc=False) [0.02084351]
Atoms(symbols='OC4N2H6', pbc=False) [0.02087402]
Atoms(symbols='NC5NH12', pbc=False) [0.0209198]
Atoms(symbols='N2C2OC2H8', pbc=False) [0.02094269]
Atoms(symbols='C6OH10', pbc=False) [0.0210495]
Atoms(symbols='C4OC2H12', pbc=False) [0.02108765]
Atoms(symbols='N2C4OH8', pbc=False) [0.02108765]
Atoms(symbols='C3ONCH9', pbc=False) [0.02128601]
Atoms(symbols='C5N2H12', pbc=False) [0.02132416]
Atoms(symbols='COC3NCH11', pbc=False) [0.0214386]
Atoms(symbols='C7H14', pbc=False) [0.02155685]
Atoms(symbols='OC3N2CH8', pbc=False) [0.02157593]
Atoms(symbols='COC5H12', pbc=False) [0.02159119]
Atoms(symbols='C4OC2H12', pbc=False) [0.0217247]
Atoms(symbols='OCNC2OCH7', pbc=False) [0.02184296]
Atoms(symbols='C5NOH9', pbc=False) [0.02184677]
Atoms(symbols='C7H14', pbc=False) [0.02187347]
Atoms(symbols='OC2NC2NH6', pbc=False) [0.02191162]
Atoms(symbols='C2NC2OCH13', pbc=False) [0.02192688]
Atoms(symbols='C6NH13', pbc=False) [0.02198029]
Atoms(symbols='C2OC3OH10', pbc=False) [0.02199554]
Atoms(symbols='COC3NOH11', pbc=False) [0.02213287]
Atoms(symbols='OC6H12', pbc=False) [0.02213287]
Atoms(symbols='C3OCNCH11', pbc=False) [0.02213669]
Atoms(symbols='OC4OCH10', pbc=False) [0.02219391]
Atoms(symbols='C2NC3OH13', pbc=False) [0.02228165]
Atoms(symbols='C4NCOH11', pbc=False) [0.02236938]
Atoms(symbols='NC3NCOH4', pbc=False) [0.02248383]
Atoms(symbols='COC2OC2H12', pbc=False) [0.02249146]
Atoms(symbols='C4OC2H10', pbc=False) [0.02249908]
Atoms(symbols='C5N2H14', pbc=False) [0.02259064]
Atoms(symbols='C4NCH13', pbc=False) [0.02260971]
Atoms(symbols='CNC3NH10', pbc=False) [0.02264404]
Atoms(symbols='C3OC2OH8', pbc=False) [0.02265167]
Atoms(symbols='C4NCOH11', pbc=False) [0.02284241]
Atoms(symbols='C4OC2H8', pbc=False) [0.02285004]
Atoms(symbols='C4NC2H11', pbc=False) [0.02286911]
Atoms(symbols='C4ONH9', pbc=False) [0.02294922]
Atoms(symbols='OC3OC2H8', pbc=False) [0.02297974]
Atoms(symbols='C6OH12', pbc=False) [0.02306366]
Atoms(symbols='C3OC2OH8', pbc=False) [0.0231514]
Atoms(symbols='C2NC3OH11', pbc=False) [0.02318573]
Atoms(symbols='C6H10', pbc=False) [0.02319336]
Atoms(symbols='C3ONC2H11', pbc=False) [0.02320862]
Atoms(symbols='OC6H8', pbc=False) [0.02331924]
Atoms(symbols='COC2OC2H10', pbc=False) [0.02335358]
Atoms(symbols='C4O2H10', pbc=False) [0.02336884]
Atoms(symbols='COC4NH11', pbc=False) [0.0234108]
Atoms(symbols='C6NH11', pbc=False) [0.02346802]
Atoms(symbols='C2OC4H12', pbc=False) [0.02346802]
Atoms(symbols='CNCNC2OH6', pbc=False) [0.02348709]
Atoms(symbols='NC6H15', pbc=False) [0.02352142]
Atoms(symbols='C7H10', pbc=False) [0.02353668]
Atoms(symbols='C2OC3NH9', pbc=False) [0.02354431]
Atoms(symbols='CNC4OH11', pbc=False) [0.02360535]
Atoms(symbols='COC4NH9', pbc=False) [0.02363205]
Atoms(symbols='NC4NH10', pbc=False) [0.0236969]
Atoms(symbols='C5NH11', pbc=False) [0.02396393]
Atoms(symbols='C3ON2CH8', pbc=False) [0.02397156]
Atoms(symbols='C3O2CNH9', pbc=False) [0.02400208]
Atoms(symbols='COC5H14', pbc=False) [0.02402496]
Atoms(symbols='C5O2H10', pbc=False) [0.02407837]
Atoms(symbols='C5NOH7', pbc=False) [0.02409744]
Atoms(symbols='NC3OC2H11', pbc=False) [0.02410126]
Atoms(symbols='NC3OCNH4', pbc=False) [0.02416992]
Atoms(symbols='N2C4OH8', pbc=False) [0.02417755]
Atoms(symbols='C3OC3H12', pbc=False) [0.02431488]
Atoms(symbols='OCOC3H6', pbc=False) [0.02432251]
Atoms(symbols='NCNC3OH6', pbc=False) [0.02455139]
Atoms(symbols='C4NOH11', pbc=False) [0.02458954]
Atoms(symbols='C7H12', pbc=False) [0.02469635]
Atoms(symbols='COC3OH8', pbc=False) [0.02471161]
Atoms(symbols='C3OC2NH7', pbc=False) [0.02472687]
Atoms(symbols='OC5OH8', pbc=False) [0.0247345]
Atoms(symbols='C2NOC2OH9', pbc=False) [0.02479935]
Atoms(symbols='NC4NCH8', pbc=False) [0.02482605]
Atoms(symbols='COC4NH7', pbc=False) [0.02495193]
Atoms(symbols='C2OC4H8', pbc=False) [0.02495956]
Atoms(symbols='CN2COC2H4', pbc=False) [0.0250473]
Atoms(symbols='C6OH14', pbc=False) [0.02507782]
Atoms(symbols='C3NC2NH10', pbc=False) [0.02508545]
Atoms(symbols='C3OC2OH8', pbc=False) [0.02513504]
Atoms(symbols='C6OH8', pbc=False) [0.02528381]
Atoms(symbols='C5NH11', pbc=False) [0.02535248]
Atoms(symbols='NC4ONH12', pbc=False) [0.02535248]
Atoms(symbols='NC2NC3H8', pbc=False) [0.02536774]
Atoms(symbols='C5OCH12', pbc=False) [0.02544403]
Atoms(symbols='COC3NOH9', pbc=False) [0.02547455]
Atoms(symbols='COC2OC2H8', pbc=False) [0.02549744]
Atoms(symbols='C7H12', pbc=False) [0.02555084]
Atoms(symbols='C2N2C2OH10', pbc=False) [0.02558136]
Atoms(symbols='C5O2H10', pbc=False) [0.02560425]
Atoms(symbols='C4N2CH10', pbc=False) [0.02560425]
Atoms(symbols='NC5NH12', pbc=False) [0.02567291]
Atoms(symbols='C3OC2OH10', pbc=False) [0.02577209]
Atoms(symbols='C4N2OH10', pbc=False) [0.02584076]
Atoms(symbols='C7H14', pbc=False) [0.02591705]
Atoms(symbols='C2OC2NOH9', pbc=False) [0.02602386]
Atoms(symbols='C6OH10', pbc=False) [0.02606964]
Atoms(symbols='C2OC2H6', pbc=False) [0.02610779]
Atoms(symbols='C2ONCNCH10', pbc=False) [0.02612305]
Atoms(symbols='C3NCNCH12', pbc=False) [0.02615356]
Atoms(symbols='COC4OH10', pbc=False) [0.02622223]
Atoms(symbols='C6H12', pbc=False) [0.02626801]
Atoms(symbols='C2NC4H13', pbc=False) [0.02639771]
Atoms(symbols='C4NCH13', pbc=False) [0.02661896]
Atoms(symbols='COC2NCOH9', pbc=False) [0.02662659]
Atoms(symbols='C7H10', pbc=False) [0.02664185]
Atoms(symbols='C6OH10', pbc=False) [0.02667236]
Atoms(symbols='CNC5H13', pbc=False) [0.02667999]
Atoms(symbols='NC6H11', pbc=False) [0.02674103]
Atoms(symbols='NC5NH14', pbc=False) [0.02680206]
Atoms(symbols='CNCNC2OH10', pbc=False) [0.02681732]
Atoms(symbols='C3NOC2H5', pbc=False) [0.02683258]
Atoms(symbols='C3N2COH6', pbc=False) [0.02694702]
Atoms(symbols='C4OC2H10', pbc=False) [0.02698517]
Atoms(symbols='C3NC3H13', pbc=False) [0.0271225]
Atoms(symbols='C6OH8', pbc=False) [0.02722168]
Atoms(symbols='OC3OC2H8', pbc=False) [0.02729797]
Atoms(symbols='C6NH11', pbc=False) [0.02732849]
Atoms(symbols='ONC2OC2H7', pbc=False) [0.02737427]
Atoms(symbols='NC4O2H11', pbc=False) [0.0273819]
Atoms(symbols='C6OH12', pbc=False) [0.02741241]
Atoms(symbols='C4OC2H14', pbc=False) [0.02748871]
Atoms(symbols='C2N2C3H10', pbc=False) [0.02758789]
Atoms(symbols='C2NC4H13', pbc=False) [0.02758789]
Atoms(symbols='C4OCH10', pbc=False) [0.02764511]
Atoms(symbols='C3NC3H9', pbc=False) [0.02765656]
Atoms(symbols='C3N2C2H12', pbc=False) [0.02773285]
Atoms(symbols='CNCNC3H10', pbc=False) [0.02774048]
Atoms(symbols='C2NC3OH9', pbc=False) [0.02781677]
Atoms(symbols='CNC4OH11', pbc=False) [0.02787018]
Atoms(symbols='C4NCOH9', pbc=False) [0.02817535]
Atoms(symbols='NC5NH4', pbc=False) [0.02819061]
Atoms(symbols='C3NC3H13', pbc=False) [0.02822495]
Atoms(symbols='C3SO2NH9', pbc=False) [0.02848053]
Atoms(symbols='CNCNC3H12', pbc=False) [0.02863312]
Atoms(symbols='N2C4H8', pbc=False) [0.0287323]
Atoms(symbols='C2OC4H12', pbc=False) [0.02880859]
Atoms(symbols='C7H12', pbc=False) [0.02885437]
Atoms(symbols='C5NOH11', pbc=False) [0.02889252]
Atoms(symbols='C4NCOH11', pbc=False) [0.02890778]
Atoms(symbols='C3OC2NH9', pbc=False) [0.02906418]
Atoms(symbols='C2NO2C2H7', pbc=False) [0.02909851]
Atoms(symbols='OC4OCH8', pbc=False) [0.02909851]
Atoms(symbols='C5OCH12', pbc=False) [0.02911377]
Atoms(symbols='CNC3NCH12', pbc=False) [0.02915573]
Atoms(symbols='NC3NC2H14', pbc=False) [0.02918243]
Atoms(symbols='C2OC2NH11', pbc=False) [0.02919769]
Atoms(symbols='C3NCNOH10', pbc=False) [0.02932739]
Atoms(symbols='COC2N2CH6', pbc=False) [0.02941895]
Atoms(symbols='OC2NC2H9', pbc=False) [0.02944183]
Atoms(symbols='C6OH12', pbc=False) [0.02945328]
Atoms(symbols='NC3NCOH8', pbc=False) [0.0295639]
Atoms(symbols='C4OCOH10', pbc=False) [0.0295639]
Atoms(symbols='CSCNC2NH2', pbc=False) [0.02962112]
Atoms(symbols='NCNC3OH8', pbc=False) [0.02966309]
Atoms(symbols='C6NH5', pbc=False) [0.0296936]
Atoms(symbols='ONC2OC2H5', pbc=False) [0.02977753]
Atoms(symbols='C2N2C3H12', pbc=False) [0.0297966]
Atoms(symbols='OC4NCH13', pbc=False) [0.02980042]
Atoms(symbols='OC5NH7', pbc=False) [0.02980804]
Atoms(symbols='C6NH13', pbc=False) [0.02981567]
Atoms(symbols='COC3OCH10', pbc=False) [0.02986145]
Atoms(symbols='C3NC3H7', pbc=False) [0.02990723]
Atoms(symbols='CNCNC3H10', pbc=False) [0.02993393]
Atoms(symbols='OC5OH10', pbc=False) [0.02993774]
Atoms(symbols='C3N2C2H8', pbc=False) [0.03010559]
Atoms(symbols='C2NC3NH12', pbc=False) [0.03012466]
Atoms(symbols='C5N2H10', pbc=False) [0.03013611]
Atoms(symbols='C4N2CH10', pbc=False) [0.03017426]
Atoms(symbols='NC5OH11', pbc=False) [0.03030396]
Atoms(symbols='C6NH11', pbc=False) [0.03038025]
Atoms(symbols='COC5H6', pbc=False) [0.03040695]
Atoms(symbols='COC3ONH11', pbc=False) [0.0304718]
Atoms(symbols='NC2OC2NH10', pbc=False) [0.0304718]
Atoms(symbols='C2NCOC2H11', pbc=False) [0.03050232]
Atoms(symbols='NC5OH9', pbc=False) [0.03055573]
Atoms(symbols='C2OCONCH9', pbc=False) [0.03057861]
Atoms(symbols='C7H12', pbc=False) [0.03059387]
Atoms(symbols='N2C4H6', pbc=False) [0.03067017]
Atoms(symbols='CNC3OH9', pbc=False) [0.0306778]
Atoms(symbols='C2NCNOCH10', pbc=False) [0.03075409]
Atoms(symbols='C7H16', pbc=False) [0.03081512]
Atoms(symbols='OC4N2H12', pbc=False) [0.03081512]
Atoms(symbols='C4OCNH13', pbc=False) [0.03087616]
Atoms(symbols='COC2NCOH7', pbc=False) [0.03094482]
Atoms(symbols='COC5H12', pbc=False) [0.03103638]
Atoms(symbols='CNCNCOCH10', pbc=False) [0.03105927]
Atoms(symbols='OC4OCH10', pbc=False) [0.03109741]
Atoms(symbols='C5NH9', pbc=False) [0.03118896]
Atoms(symbols='NC3NC2H14', pbc=False) [0.03118896]
Atoms(symbols='C6OH10', pbc=False) [0.0312233]
Atoms(symbols='C2NC2OH9', pbc=False) [0.03130341]
Atoms(symbols='C5N2H12', pbc=False) [0.03133392]
Atoms(symbols='C7H12', pbc=False) [0.03136444]
Atoms(symbols='CONCNC2H10', pbc=False) [0.03137207]
Atoms(symbols='C4NC2H13', pbc=False) [0.03139496]
Atoms(symbols='CN2C3H6', pbc=False) [0.03142548]
Atoms(symbols='COC4H8', pbc=False) [0.03149414]
Atoms(symbols='C3OC3H10', pbc=False) [0.03158569]
Atoms(symbols='OC3OC2H8', pbc=False) [0.03163147]
Atoms(symbols='NC3OC2H9', pbc=False) [0.03170776]
Atoms(symbols='C3OC2H12', pbc=False) [0.03175354]
Atoms(symbols='C7H14', pbc=False) [0.03178406]
Atoms(symbols='C4NCNH10', pbc=False) [0.03184509]
Atoms(symbols='C4NCOH13', pbc=False) [0.03184509]
Atoms(symbols='C5NOH11', pbc=False) [0.03185272]
Atoms(symbols='C4ONCH11', pbc=False) [0.03186798]
Atoms(symbols='C3OC2OH10', pbc=False) [0.03191376]
Atoms(symbols='NC3NCOH6', pbc=False) [0.03197479]
Atoms(symbols='OC2NC3H11', pbc=False) [0.03198624]
Atoms(symbols='C5N2H10', pbc=False) [0.03213501]
Atoms(symbols='CNC3NH10', pbc=False) [0.03217316]
Atoms(symbols='C4OCOH8', pbc=False) [0.03222656]
Atoms(symbols='C2NCNC2H12', pbc=False) [0.03223419]
Atoms(symbols='OC5OH10', pbc=False) [0.03225708]
Atoms(symbols='C6NH13', pbc=False) [0.032341]
Atoms(symbols='C3N2C2H10', pbc=False) [0.03237152]
Atoms(symbols='NC4ONH12', pbc=False) [0.03243256]
Atoms(symbols='C3NCONH8', pbc=False) [0.03245544]
Atoms(symbols='C6OH10', pbc=False) [0.03250122]
Atoms(symbols='CNC4OH9', pbc=False) [0.03252411]
Atoms(symbols='C3N2COH8', pbc=False) [0.03253937]
Atoms(symbols='C5OH10', pbc=False) [0.03255844]
Atoms(symbols='C3NC2OH13', pbc=False) [0.03257751]
Atoms(symbols='OC6H10', pbc=False) [0.03264236]
Atoms(symbols='OC2NC2NH10', pbc=False) [0.03264618]
Atoms(symbols='NCNC3OH6', pbc=False) [0.03266907]
Atoms(symbols='C2OC4H10', pbc=False) [0.0326767]
Atoms(symbols='C3NC3H13', pbc=False) [0.03286743]
Atoms(symbols='C7H12', pbc=False) [0.03295898]
Atoms(symbols='C3OC3H12', pbc=False) [0.03297424]
Atoms(symbols='ONCOC3H9', pbc=False) [0.03297806]
Atoms(symbols='OCNC4H9', pbc=False) [0.03298187]
Atoms(symbols='C3OC3H10', pbc=False) [0.03308105]
Atoms(symbols='OC5OH12', pbc=False) [0.03314972]
Atoms(symbols='C4NC2H9', pbc=False) [0.03316498]
Atoms(symbols='NC2OC3H9', pbc=False) [0.03317261]
Atoms(symbols='ONC3OCH9', pbc=False) [0.03317261]
Atoms(symbols='C6NH13', pbc=False) [0.03320312]
Atoms(symbols='C4NC2H15', pbc=False) [0.03326797]
Atoms(symbols='C6OH14', pbc=False) [0.03339767]
Atoms(symbols='C5NOH9', pbc=False) [0.03353119]
Atoms(symbols='C5OCH12', pbc=False) [0.03353882]
Atoms(symbols='CNC5H9', pbc=False) [0.03354263]
Atoms(symbols='NC3OCNH10', pbc=False) [0.03373718]
Atoms(symbols='C6NH9', pbc=False) [0.03379822]
Atoms(symbols='COC5H10', pbc=False) [0.03383636]
Atoms(symbols='C2NC2NCH10', pbc=False) [0.03413391]
Atoms(symbols='C3OCNOH9', pbc=False) [0.0342865]
Atoms(symbols='C6H6', pbc=False) [0.03434753]
Atoms(symbols='NCNC3OH6', pbc=False) [0.03448105]
Atoms(symbols='COC4OH10', pbc=False) [0.03455353]
Atoms(symbols='NC5NH12', pbc=False) [0.03459167]
Atoms(symbols='C6H10', pbc=False) [0.03459167]
Atoms(symbols='C3NC2NH14', pbc=False) [0.03462982]
Atoms(symbols='NC4OCH11', pbc=False) [0.0346756]
Atoms(symbols='CNCNC2OH10', pbc=False) [0.03473663]
Atoms(symbols='COC5H12', pbc=False) [0.03474426]
Atoms(symbols='C4OCOH8', pbc=False) [0.03476715]
Atoms(symbols='OC4N2H8', pbc=False) [0.03479004]
Atoms(symbols='C3N2C2H10', pbc=False) [0.0348053]
Atoms(symbols='C4NH11', pbc=False) [0.0348587]
Atoms(symbols='NC6H9', pbc=False) [0.03486633]
Atoms(symbols='C5OH8', pbc=False) [0.03491974]
Atoms(symbols='C2NCOC2H11', pbc=False) [0.03498077]
Atoms(symbols='C2OSO2CH8', pbc=False) [0.03501129]
Atoms(symbols='OC4OCH10', pbc=False) [0.03503418]
Atoms(symbols='C2N2C2OH10', pbc=False) [0.03503799]
Atoms(symbols='C3NC2NH10', pbc=False) [0.03507233]
Atoms(symbols='COC4OH6', pbc=False) [0.03508759]
Atoms(symbols='CNC5H11', pbc=False) [0.03509521]
Atoms(symbols='C2NC4H15', pbc=False) [0.03511047]
Atoms(symbols='C3NC2OH11', pbc=False) [0.03512573]
Atoms(symbols='C3NC3H13', pbc=False) [0.03524017]
Atoms(symbols='NC2NC3H10', pbc=False) [0.03527069]
Atoms(symbols='OC5NH13', pbc=False) [0.03535461]
Atoms(symbols='C3NCONH6', pbc=False) [0.03536987]
Atoms(symbols='NC5OH13', pbc=False) [0.03546906]
Atoms(symbols='ONCNC3H8', pbc=False) [0.03548813]
Atoms(symbols='C5O2H10', pbc=False) [0.03550339]
Atoms(symbols='C6OH14', pbc=False) [0.03551483]
Atoms(symbols='C3OC2OH10', pbc=False) [0.0356369]
Atoms(symbols='C7H16', pbc=False) [0.03579712]
Atoms(symbols='C2OCOCH8', pbc=False) [0.03581619]
Atoms(symbols='C4ONH11', pbc=False) [0.0358963]
Atoms(symbols='C6OH8', pbc=False) [0.03593063]
Atoms(symbols='C5NOH9', pbc=False) [0.03595352]
Atoms(symbols='COC4NH11', pbc=False) [0.03599548]
Atoms(symbols='C2ONC2NH6', pbc=False) [0.036026]
Atoms(symbols='C5O2H10', pbc=False) [0.03618622]
Atoms(symbols='C2OC2OCH8', pbc=False) [0.03619385]
Atoms(symbols='NC6H13', pbc=False) [0.03624725]
Atoms(symbols='CNC2ONCH8', pbc=False) [0.03627014]
Atoms(symbols='COC4OH8', pbc=False) [0.03639221]
Atoms(symbols='C2OC3OH10', pbc=False) [0.03639984]
Atoms(symbols='NC4OCH11', pbc=False) [0.0364418]
Atoms(symbols='NC3OC2H11', pbc=False) [0.03648376]
Atoms(symbols='NC4NOH8', pbc=False) [0.03652191]
Atoms(symbols='OC5OH10', pbc=False) [0.03664398]
Atoms(symbols='COC5H10', pbc=False) [0.03668213]
Atoms(symbols='ONC4OH7', pbc=False) [0.03669357]
Atoms(symbols='C7H14', pbc=False) [0.03669739]
Atoms(symbols='C5NH11', pbc=False) [0.03676605]
Atoms(symbols='CN2COC2H6', pbc=False) [0.03691101]
Atoms(symbols='OC2N2C2H6', pbc=False) [0.03694916]
Atoms(symbols='C6NH11', pbc=False) [0.03696442]
Atoms(symbols='CNC3OCH11', pbc=False) [0.03696442]
Atoms(symbols='C3N2C2H8', pbc=False) [0.03696823]
Atoms(symbols='OC3NC2H9', pbc=False) [0.03702545]
Atoms(symbols='CNCOC2H9', pbc=False) [0.03707123]
Atoms(symbols='NC5OH11', pbc=False) [0.03708649]
Atoms(symbols='C2NCOCNH10', pbc=False) [0.03710175]
Atoms(symbols='C5N2H10', pbc=False) [0.03716278]
Atoms(symbols='NC3NCOH8', pbc=False) [0.03717804]
Atoms(symbols='C2NC4H11', pbc=False) [0.03725433]
Atoms(symbols='C3N2CH6', pbc=False) [0.03729248]
Atoms(symbols='C4OC2H14', pbc=False) [0.03736496]
Atoms(symbols='COC4NH11', pbc=False) [0.03746033]
Atoms(symbols='C4NCOH13', pbc=False) [0.03746033]
Atoms(symbols='C2OC2ONH7', pbc=False) [0.03757477]
Atoms(symbols='NC6H13', pbc=False) [0.03761292]
Atoms(symbols='C3OC2NH13', pbc=False) [0.03763199]
Atoms(symbols='NC5NH12', pbc=False) [0.03765869]
Atoms(symbols='C3N2COH8', pbc=False) [0.03768921]
Atoms(symbols='C7H14', pbc=False) [0.03795624]
Atoms(symbols='NC5NH14', pbc=False) [0.0379715]
Atoms(symbols='NC5NH12', pbc=False) [0.03807068]
Atoms(symbols='C6NH13', pbc=False) [0.0381012]
Atoms(symbols='C4NOH11', pbc=False) [0.03811264]
Atoms(symbols='NC2ONC2H4', pbc=False) [0.03820038]
Atoms(symbols='NC5OH11', pbc=False) [0.03826904]
Atoms(symbols='C2OC4H6', pbc=False) [0.03827667]
Atoms(symbols='CN2C4H10', pbc=False) [0.03830719]
Atoms(symbols='C2OC3NH11', pbc=False) [0.038311]
Atoms(symbols='ONC4OH7', pbc=False) [0.03836823]
Atoms(symbols='C3SO2NH7', pbc=False) [0.03844452]
Atoms(symbols='CN2C4H10', pbc=False) [0.03847504]
Atoms(symbols='OC3NC2H11', pbc=False) [0.03861237]
Atoms(symbols='C4OC2H10', pbc=False) [0.03862]
Atoms(symbols='C6NH13', pbc=False) [0.03862]
Atoms(symbols='C3NC2OH11', pbc=False) [0.03862762]
Atoms(symbols='CNC3OCH13', pbc=False) [0.03866577]
Atoms(symbols='C2NC4H13', pbc=False) [0.03869629]
Atoms(symbols='C6H10', pbc=False) [0.03881073]
Atoms(symbols='C3ONC2H9', pbc=False) [0.03881454]
Atoms(symbols='C3NONCH10', pbc=False) [0.03883743]
Atoms(symbols='OCONC3H3', pbc=False) [0.03886414]
Atoms(symbols='C7H10', pbc=False) [0.03898621]
Atoms(symbols='COC3H10', pbc=False) [0.03905106]
Atoms(symbols='C4OCH8', pbc=False) [0.03905106]
Atoms(symbols='C6H12', pbc=False) [0.03908539]
Atoms(symbols='C4OC2H10', pbc=False) [0.03913116]
Atoms(symbols='C2ONC3H11', pbc=False) [0.03916168]
Atoms(symbols='ONC3OCH9', pbc=False) [0.03924561]
Atoms(symbols='C2NCONCH10', pbc=False) [0.03924942]
Atoms(symbols='C2N2C3H8', pbc=False) [0.03929138]
Atoms(symbols='OC4NCH11', pbc=False) [0.03936005]
Atoms(symbols='OC2NCNCH8', pbc=False) [0.03948975]
Atoms(symbols='CNC4H11', pbc=False) [0.03951263]
Atoms(symbols='COC3OCH10', pbc=False) [0.03956223]
Atoms(symbols='NC5H13', pbc=False) [0.03958511]
Atoms(symbols='C4NCNH14', pbc=False) [0.03964996]
Atoms(symbols='NCNC4H10', pbc=False) [0.03968048]
Atoms(symbols='C3OCOCH12', pbc=False) [0.03972626]
Atoms(symbols='C7H10', pbc=False) [0.03974915]
Atoms(symbols='NC2OC3H7', pbc=False) [0.03975677]
Atoms(symbols='OC4ONH7', pbc=False) [0.03977966]
Atoms(symbols='C3NC2OH7', pbc=False) [0.0398407]
Atoms(symbols='C6OH10', pbc=False) [0.03989792]
Atoms(symbols='NC3ONCH8', pbc=False) [0.03993225]
Atoms(symbols='C2N2C2OH10', pbc=False) [0.04001617]
Atoms(symbols='COC5H10', pbc=False) [0.04005432]
Atoms(symbols='CONC3NH10', pbc=False) [0.04014587]
Atoms(symbols='C2OC3NH9', pbc=False) [0.04016113]
Atoms(symbols='C5OCH14', pbc=False) [0.04017258]
Atoms(symbols='C6NH11', pbc=False) [0.0402832]
Atoms(symbols='C4NC2H15', pbc=False) [0.04029083]
Atoms(symbols='C4N2CH12', pbc=False) [0.04032135]
Atoms(symbols='COC4NH13', pbc=False) [0.04033661]
Atoms(symbols='C3ON2CH10', pbc=False) [0.04044342]
Atoms(symbols='C2NC4H13', pbc=False) [0.04056549]
Atoms(symbols='OC2NC2NH10', pbc=False) [0.04057693]
Atoms(symbols='C2N2COCH8', pbc=False) [0.04063416]
Atoms(symbols='C2OCONCH9', pbc=False) [0.04066086]
Atoms(symbols='OC6H8', pbc=False) [0.0406723]
Atoms(symbols='C3OC3H6', pbc=False) [0.04087448]
Atoms(symbols='OC4NOH5', pbc=False) [0.04092407]
Atoms(symbols='CNOC4H9', pbc=False) [0.04096222]
Atoms(symbols='C6OH10', pbc=False) [0.041008]
Atoms(symbols='C6OH12', pbc=False) [0.04106903]
Atoms(symbols='NC6H13', pbc=False) [0.04111481]
Atoms(symbols='C3OC2NH5', pbc=False) [0.0411377]
Atoms(symbols='C4NC2H15', pbc=False) [0.04121399]
Atoms(symbols='OC5NH11', pbc=False) [0.04132843]
Atoms(symbols='NC3OC2H9', pbc=False) [0.04140472]
Atoms(symbols='C6OH12', pbc=False) [0.04143143]
Atoms(symbols='OC6H8', pbc=False) [0.0414505]
Atoms(symbols='OC5OH10', pbc=False) [0.04163361]
Atoms(symbols='C6NH9', pbc=False) [0.04174042]
Atoms(symbols='C3OCOCH12', pbc=False) [0.04175568]
Atoms(symbols='C6NH13', pbc=False) [0.0418396]
Atoms(symbols='C2ONC3H11', pbc=False) [0.04188538]
Atoms(symbols='C6OH10', pbc=False) [0.04193878]
Atoms(symbols='C6OH10', pbc=False) [0.04196167]
Atoms(symbols='C7H14', pbc=False) [0.04197693]
Atoms(symbols='C4O2H10', pbc=False) [0.04202271]
Atoms(symbols='CNCNC3H12', pbc=False) [0.04202271]
Atoms(symbols='C5N2H12', pbc=False) [0.04204559]
Atoms(symbols='OC4OH8', pbc=False) [0.04205322]
Atoms(symbols='COC3N2H10', pbc=False) [0.042099]
Atoms(symbols='C7H10', pbc=False) [0.0421524]
Atoms(symbols='C7H12', pbc=False) [0.04221344]
Atoms(symbols='C7H12', pbc=False) [0.04223633]
Atoms(symbols='OC6H8', pbc=False) [0.04232025]
Atoms(symbols='C4NCNH12', pbc=False) [0.04234314]
Atoms(symbols='C4N2CH8', pbc=False) [0.04241943]
Atoms(symbols='OC3NC2H7', pbc=False) [0.04242706]
Atoms(symbols='C5OCH8', pbc=False) [0.04255676]
Atoms(symbols='C5ONH11', pbc=False) [0.04258728]
Atoms(symbols='NC4NCH12', pbc=False) [0.04264832]
Atoms(symbols='OC6H12', pbc=False) [0.04268646]
Atoms(symbols='C3NC2NH14', pbc=False) [0.04275513]
Atoms(symbols='C2OC3OH8', pbc=False) [0.04277039]
Atoms(symbols='NC4NOH10', pbc=False) [0.04308319]
Atoms(symbols='C6OH12', pbc=False) [0.04309845]
Atoms(symbols='NC5H7', pbc=False) [0.04314804]
Atoms(symbols='C7H8', pbc=False) [0.04317856]
Atoms(symbols='OC3NC2H11', pbc=False) [0.04320526]
Atoms(symbols='C6NH11', pbc=False) [0.04327393]
Atoms(symbols='OC4H8', pbc=False) [0.04329681]
Atoms(symbols='C3OC2OH8', pbc=False) [0.0433197]
Atoms(symbols='C5ONH11', pbc=False) [0.04335022]
Atoms(symbols='OCN2C3H6', pbc=False) [0.04337311]
Atoms(symbols='C3OC2NH7', pbc=False) [0.04347229]
Atoms(symbols='NC4NH2', pbc=False) [0.04359055]
Atoms(symbols='C2NCNC2H12', pbc=False) [0.04360962]
Atoms(symbols='C3NCOCH9', pbc=False) [0.04364777]
Atoms(symbols='OC2NC3H9', pbc=False) [0.04366684]
Atoms(symbols='CNC3NCH12', pbc=False) [0.04373932]
Atoms(symbols='C7H12', pbc=False) [0.04388428]
Atoms(symbols='CNC4NH12', pbc=False) [0.04396057]
Atoms(symbols='C6NH11', pbc=False) [0.04402924]
Atoms(symbols='C3OC3H12', pbc=False) [0.04406738]
Atoms(symbols='COC4OH10', pbc=False) [0.04415131]
Atoms(symbols='C2NC4H13', pbc=False) [0.04416656]
Atoms(symbols='COC5H12', pbc=False) [0.04423141]
Atoms(symbols='NC2NC3H14', pbc=False) [0.04424286]
Atoms(symbols='OC3OC2H6', pbc=False) [0.04427338]
Atoms(symbols='OC3NCOH9', pbc=False) [0.04431915]
Atoms(symbols='NC2NC3H12', pbc=False) [0.04432678]
Atoms(symbols='NC2NC3H10', pbc=False) [0.04440689]
Atoms(symbols='C5OCH12', pbc=False) [0.0444603]
Atoms(symbols='C4N2CH10', pbc=False) [0.044487]
Atoms(symbols='C3NOC2H11', pbc=False) [0.04450226]
Atoms(symbols='C7H12', pbc=False) [0.04457092]
Atoms(symbols='C5ONH11', pbc=False) [0.04457855]
Atoms(symbols='C3OC3H12', pbc=False) [0.04472351]
Atoms(symbols='C3ONCH9', pbc=False) [0.0447731]
Atoms(symbols='OC5NH9', pbc=False) [0.04482269]
Atoms(symbols='C5N2H14', pbc=False) [0.04489136]
Atoms(symbols='OC2N2C2H6', pbc=False) [0.04494476]
Atoms(symbols='C4NCNH12', pbc=False) [0.04502106]
Atoms(symbols='OC6H10', pbc=False) [0.04506683]
Atoms(symbols='COC5H10', pbc=False) [0.04509735]
Atoms(symbols='C3OC2OH10', pbc=False) [0.04520416]
Atoms(symbols='C2NC4H13', pbc=False) [0.04523468]
Atoms(symbols='C6NH9', pbc=False) [0.0453186]
Atoms(symbols='OC5H8', pbc=False) [0.04535675]
Atoms(symbols='C4OC2H8', pbc=False) [0.04545593]
Atoms(symbols='C4OCH12', pbc=False) [0.04553986]
Atoms(symbols='CNC4OH11', pbc=False) [0.04555511]
Atoms(symbols='C3OC2OH10', pbc=False) [0.04560471]
Atoms(symbols='C2NC2NOH10', pbc=False) [0.04566574]
Atoms(symbols='OC4N2H10', pbc=False) [0.04570007]
Atoms(symbols='OC2N2C2H8', pbc=False) [0.04571533]
Atoms(symbols='COC2NCOH9', pbc=False) [0.04577637]
Atoms(symbols='C3NOC2H11', pbc=False) [0.045784]
Atoms(symbols='NC6H11', pbc=False) [0.04605103]
Atoms(symbols='C3NOCOH9', pbc=False) [0.04607391]
Atoms(symbols='ONCOC3H7', pbc=False) [0.04615784]
Atoms(symbols='C4OC2H10', pbc=False) [0.04618835]
Atoms(symbols='C4OCH12', pbc=False) [0.04624176]
Atoms(symbols='C7H10', pbc=False) [0.04627991]
Atoms(symbols='C7H12', pbc=False) [0.04628372]
Atoms(symbols='C4N2CH10', pbc=False) [0.04628372]
Atoms(symbols='COC2OC2H8', pbc=False) [0.04628754]
Atoms(symbols='C4ONCH9', pbc=False) [0.04631042]
Atoms(symbols='COC3NOH9', pbc=False) [0.04631805]
Atoms(symbols='C6NH13', pbc=False) [0.04632568]
Atoms(symbols='CNC3ONH12', pbc=False) [0.04634094]
Atoms(symbols='C6OH10', pbc=False) [0.0463562]
Atoms(symbols='C3OC3H10', pbc=False) [0.04645538]
Atoms(symbols='C7H16', pbc=False) [0.0464859]
Atoms(symbols='OC2OC3H10', pbc=False) [0.04654694]
Atoms(symbols='CNC2NOCH10', pbc=False) [0.04656982]
Atoms(symbols='C4OC2H8', pbc=False) [0.04696655]
Atoms(symbols='C3OC2H10', pbc=False) [0.04717255]
Atoms(symbols='C3NOCNH10', pbc=False) [0.04720306]
Atoms(symbols='C2OC3H10', pbc=False) [0.04734421]
Atoms(symbols='C5NCH9', pbc=False) [0.04736328]
Atoms(symbols='C2NC3NH12', pbc=False) [0.04738235]
Atoms(symbols='NCOC3OH7', pbc=False) [0.0474205]
Atoms(symbols='OC5SH4', pbc=False) [0.04742432]
Atoms(symbols='C3OC3H10', pbc=False) [0.04751587]
Atoms(symbols='C4OC2H10', pbc=False) [0.04766464]
Atoms(symbols='OC6H8', pbc=False) [0.04768372]
Atoms(symbols='OCNC4H7', pbc=False) [0.04772186]
Atoms(symbols='CNC2OCOH5', pbc=False) [0.04779053]
Atoms(symbols='C6OH10', pbc=False) [0.04784393]
Atoms(symbols='C3OCOH8', pbc=False) [0.04787445]
Atoms(symbols='CNC5H13', pbc=False) [0.04794312]
Atoms(symbols='C4NCNH12', pbc=False) [0.04796982]
Atoms(symbols='C6NH13', pbc=False) [0.04799652]
Atoms(symbols='C6OH8', pbc=False) [0.0480423]
Atoms(symbols='NC6H13', pbc=False) [0.04807281]
Atoms(symbols='OC2NC2H9', pbc=False) [0.04808807]
Atoms(symbols='OC3OC2H8', pbc=False) [0.04811859]
Atoms(symbols='OC3NCOH9', pbc=False) [0.04819489]
Atoms(symbols='CNCOC2NH8', pbc=False) [0.0482254]
Atoms(symbols='C6H12', pbc=False) [0.04836273]
Atoms(symbols='C6OH12', pbc=False) [0.04843521]
Atoms(symbols='CNC2NC2H12', pbc=False) [0.04850006]
Atoms(symbols='OC6H12', pbc=False) [0.04852676]
Atoms(symbols='CN2COC2H10', pbc=False) [0.04857254]
Atoms(symbols='C5ONH11', pbc=False) [0.04859924]
Atoms(symbols='NC5OH11', pbc=False) [0.04866028]
Atoms(symbols='C3NC3H9', pbc=False) [0.0488205]
Atoms(symbols='CN2C4H10', pbc=False) [0.04888916]
Atoms(symbols='C4NC2H13', pbc=False) [0.04895782]
Atoms(symbols='COC5H12', pbc=False) [0.04896545]
Atoms(symbols='C2OC3OH6', pbc=False) [0.04897308]
Atoms(symbols='C6NH13', pbc=False) [0.04901886]
Atoms(symbols='C3NC3H15', pbc=False) [0.04904938]
Atoms(symbols='COC3H8', pbc=False) [0.04909515]
Atoms(symbols='C2NC4H13', pbc=False) [0.04912949]
Atoms(symbols='C6NH13', pbc=False) [0.04914474]
Atoms(symbols='CNCNC2H10', pbc=False) [0.04916382]
Atoms(symbols='NCNC4H10', pbc=False) [0.04918289]
Atoms(symbols='C3NCOH7', pbc=False) [0.04922867]
Atoms(symbols='CNC4NH12', pbc=False) [0.04935455]
Atoms(symbols='C4OC2H14', pbc=False) [0.04937744]
Atoms(symbols='COC2N2CH10', pbc=False) [0.04939651]
Atoms(symbols='C2NCNC2H12', pbc=False) [0.04940796]
Atoms(symbols='ONC3OCH9', pbc=False) [0.04943085]
Atoms(symbols='C4NCNH14', pbc=False) [0.04946136]
Atoms(symbols='OC2OC3H8', pbc=False) [0.04956818]
Atoms(symbols='C3OC3H12', pbc=False) [0.04962158]
Atoms(symbols='C6OH8', pbc=False) [0.04973602]
Atoms(symbols='COC2N2CH10', pbc=False) [0.04981995]
Atoms(symbols='NC6H11', pbc=False) [0.04986572]
Atoms(symbols='CNC3NOH6', pbc=False) [0.04997253]
Atoms(symbols='N2C4OH8', pbc=False) [0.05006409]
Atoms(symbols='C3N2OCH10', pbc=False) [0.05006409]
Atoms(symbols='C6OH10', pbc=False) [0.05011749]
Atoms(symbols='C3NC3H11', pbc=False) [0.05017853]
Atoms(symbols='C4OCNH13', pbc=False) [0.05022812]
Atoms(symbols='C7H12', pbc=False) [0.05024719]
Atoms(symbols='OC3NC2H5', pbc=False) [0.05030823]
Atoms(symbols='C3OC3H12', pbc=False) [0.05039597]
Atoms(symbols='C3OC2H10', pbc=False) [0.05046082]
Atoms(symbols='COC4OH10', pbc=False) [0.05056]
Atoms(symbols='C5NCH13', pbc=False) [0.05062103]
Atoms(symbols='CNCNOC2H10', pbc=False) [0.05062866]
Atoms(symbols='C4ONCH9', pbc=False) [0.05095291]
Atoms(symbols='C7H10', pbc=False) [0.05096436]
Atoms(symbols='C6NH11', pbc=False) [0.05110168]
Atoms(symbols='C3OC2OH10', pbc=False) [0.05110931]
Atoms(symbols='N2C5H8', pbc=False) [0.05111694]
Atoms(symbols='COC3OCH8', pbc=False) [0.05112457]
Atoms(symbols='CNC3NOH8', pbc=False) [0.05115509]
Atoms(symbols='NC3OCOH7', pbc=False) [0.05123901]
Atoms(symbols='C3OC2OH10', pbc=False) [0.05126572]
Atoms(symbols='C2OC2OCH10', pbc=False) [0.05128098]
Atoms(symbols='NC5NH14', pbc=False) [0.05128479]
Atoms(symbols='CNC5H15', pbc=False) [0.05130386]
Atoms(symbols='C7H8', pbc=False) [0.05135345]
Atoms(symbols='OC3NC2H9', pbc=False) [0.05150604]
Atoms(symbols='C2OC2H6', pbc=False) [0.05156708]
Atoms(symbols='OCNC4H9', pbc=False) [0.05158997]
Atoms(symbols='NC5NH10', pbc=False) [0.05162048]
Atoms(symbols='COC2NC2H11', pbc=False) [0.05162048]
Atoms(symbols='C5OH10', pbc=False) [0.05164337]
Atoms(symbols='C3NC2OH11', pbc=False) [0.05164719]
Atoms(symbols='C2N2C2H8', pbc=False) [0.051651]
Atoms(symbols='C4N2CH10', pbc=False) [0.05175018]
Atoms(symbols='NC2NOC2H6', pbc=False) [0.05178452]