aspirin 2D deprotonated -ISIS- 2D Used JOELib chemistry kernel (expert systems) ID is -1358605869 13 13 0 0 0 0 0 0 0 0 1 V2000 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9273 -4.2312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 6 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 7 3 1 0 0 0 0 5 4 1 0 0 0 0 8 4 1 0 0 0 0 6 5 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 M END > 1.3544430395506427E-25 > 5.855544604080578E-24 > 2.2340198738882074E-22 > 7.521768485521141E-21 > 2.234941103278331E-19 > 5.860374833385919E-18 > 1.3561193032633864E-16 > 2.769386639577121E-15 > 4.990941506121276E-14 > 7.937697808375019E-13 > joelib2.feature.types.atomlabel.AtomENAllredRochow 197 3.4837442566388086E-10 4.254998228035684E-9 4.586334169085712E-8 4.362598043642416E-7 3.662164928135901E-6 2.7129625060996005E-5 1.773629395433297E-4 1.0232815833834832E-3 5.210034889090417E-3 2.3409886004701147E-2 9.282632560833137E-2 3.2483006167760886E-1 1.0031236346395556 2.73379474921425 6.574921027028588 1.3954952745520076E1 2.6138423687951338E1 4.3205955115830115E1 6.302618510656547E1 8.113563226875486E1 9.217548323031338E1 9.241286148021305E1 8.176409514526557E1 6.384197485228281E1 4.399118936942183E1 2.6752356631477273E1 1.4364664867549084E1 6.839847870248934 3.004365468144348 1.6149557893158901 2.081235680565491 4.811068547812028 1.1290550439789577E1 2.3772030903607167E1 4.425736153332667E1 7.2762091894648E1 1.0568521305696191E2 1.3579868814847092E2 1.54835768048346E2 1.577066016755326E2 1.4553494634652645E2 1.2504247996491821E2 1.0448364481183236E2 8.904687810018439E1 7.889684325551721E1 7.073576029057378E1 6.110811833553059E1 4.883692677611858E1 3.524067877600525E1 2.2686819450774397E1 1.298523241911226E1 6.702510117475378 3.4733795715499087 2.751548655252604 4.437086632231609 9.084070574101458 1.758080815178935E1 3.0330881761607234E1 4.625176352465879E1 6.228751622891377E1 7.414566513819238E1 7.825426467070967E1 7.387956655481536E1 6.39387429911331E1 5.3817778767069996E1 4.8825650300676074E1 5.16731927970276E1 6.1185650518885524E1 7.28011052536595E1 8.067903695640081E1 8.048615166164436E1 7.140519120286848E1 5.623589910824292E1 3.9695104593011045E1 2.620869846883982E1 1.855491071132714E1 1.772620113851789E1 2.3398400870544137E1 3.4283036164595316E1 4.822821316941002E1 6.2426460931344494E1 7.397763065517756E1 8.059929135132627E1 8.109378374665764E1 7.545436215435966E1 6.478307699411026E1 5.111569040612193E1 3.7029368797766686E1 2.4977421711866285E1 1.6596054853837984E1 1.2333281090789296E1 1.1522638996941916E1 1.2764458276710528E1 1.4432515533348631E1 1.5191496052411551E1 1.440317318310674E1 1.2256431507645916E1 9.540829133268018 7.189919373932527 5.858421839918689 5.742253852891787 6.67856382442344 8.413844330867443 1.0851489670528611E1 1.408649189054109E1 1.8147496619477806E1 2.2605720528816356E1 2.6412410829627863E1 2.8237784828870915E1 2.717894254950999E1 2.3330619128775417E1 1.777039946289458E1 1.1978083204901022E1 7.135133751966394 3.7535236072180327 1.7431924140090245 7.145676099368476E-1 2.5852000045969536E-1 8.254259736852687E-2 2.3258696208053466E-2 5.783767971261475E-3 1.2692644092496966E-3 2.458146828042353E-4 4.201238889725483E-5 6.336660666281263E-6 8.434452173371757E-7 9.907557066224986E-8 1.0270451058164616E-8 9.395624764021524E-10 7.585339293134366E-11 5.404276430602825E-12 3.397921114388206E-13 1.8853944355042627E-14 9.232181652962145E-16 3.989510864834441E-17 1.5214166121596945E-18 5.120234439697995E-20 1.5207041444257474E-21 3.985775224431317E-23 9.219217639961908E-25 1.881865248759859E-26 3.389972444032659E-28 5.3891094510682536E-30 7.5605089307836E-32 9.36048276568745E-34 1.0227244905250755E-35 9.861256476037225E-38 8.391102830902136E-40 6.301138461149314E-42 4.175727917336513E-44 2.442072504413702E-46 1.2603701390889503E-48 5.740514882370187E-51 2.3073675455593426E-53 8.184570667737432E-56 2.562053631412013E-58 7.077725594167082E-61 1.7254898771191198E-63 3.7123105642589266E-66 7.048381089270773E-69 1.180993871547286E-71 1.7463009939845704E-74 2.2787870828800987E-77 2.6242281354988256E-80 2.6669361390470542E-83 2.3918659482436047E-86 1.893103010875175E-89 1.3222843169080313E-92 8.150582324079452E-96 4.433693021227734E-99 2.12841246055437E-102 9.016939503289159E-106 3.3711316237101337E-109 1.112257784280447E-112 3.238533462256961E-116 8.321555504216891E-120 1.8870083863991902E-123 3.7762117299240556E-127 6.668866661894272E-131 1.0393478499596997E-134 1.4294961841258656E-138 1.7350750684556138E-142 1.8585178173686281E-146 1.7568244993222293E-150 1.4655587067374655E-154 1.0789249873679823E-158 7.009587690888218E-163 4.018897091501064E-167 2.0334546387730821E-171 9.079779094757348E-176 3.5779088042757E-180 1.2442178904455148E-184 3.818359431521138E-189 1.0341186325764468E-193 2.471593872708911E-198 5.213111899079286E-203 0.0 > 1.114088878941096E-11 > 1.3799340134456123E-10 > 1.5083773906015027E-9 > 1.455040042930678E-8 > 1.2386629816069557E-7 > 9.305607774970806E-7 > 6.1694987088901155E-6 > 3.609681758011896E-5 > 1.8638139394029873E-4 > 8.49282531974944E-4 > 3.415234942158526E-3 > 1.2120295782622127E-2 > 3.796129081317265E-2 > 1.0493622426770015E-1 > 2.560409500780714E-1 > 5.515410631199034E-1 > 1.0492977814067077 > 1.7644280489235706 > 2.6263051635029955 > 3.470479505981779 > 4.094028296298843 > 4.355640433140024 > 4.252205102540508 > 3.908205760992766 > 3.4832878217709995 > 3.074865485504351 > 2.6938376510188773 > 2.3217653241190015 > 1.9883935429945747 > 1.8005329616098265 > 1.998567709962155E-3 > 4.448131635053003E-4 > 8.736743565300825E-5 > 1.5143795622233188E-5 > 2.3165041582459392E-6 > 3.12712053624504E-7 > 3.7253694808186434E-8 > 3.916582475709332E-9 > 3.633778019847506E-10 > 2.97524479485325E-11 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.9784515910708633 > 1.995222106713766 > 2.752086537773052 > 2.894058127572454 > 3.070957835943985 > joelib2.feature.types.ElectrotopologicalState 197 1.401457033160701E-10 1.7116926208907236E-9 1.8449515360590896E-8 1.754920064355868E-7 1.4731362256193854E-6 1.0912937606662866E-5 7.134337132525408E-5 4.116032325432463E-4 2.0956421197577462E-3 9.41604777543997E-3 3.7336480847469086E-2 1.3065056788173926E-1 4.034617940974365E-1 1.0995290852189323 2.644382178103594 5.6124813914808565 1.0512325495326595E1 1.7376242865473472E1 2.534697575680857E1 3.262943951618107E1 3.706860747833714E1 3.716345868244769E1 3.288055984345236E1 2.5672949484225363E1 1.769001798730017E1 1.0757712363050109E1 5.776561294128592 2.751884122666279 1.2141178920367532 6.704537440356824E-1 9.015803551896208E-1 2.1098317927512467 4.959009403676318 1.0443066523997937E1 1.9443565685740804E1 3.1970034081923323E1 4.644695932513195E1 5.971384466414632E1 6.816779599486685E1 6.961750822333636E1 6.460766495744141E1 5.612068640574547E1 4.7751518874352094E1 4.166232072287645E1 3.774356298417509E1 3.4373868535129375E1 2.9960156213690382E1 2.4049800899632384E1 1.7389856864575204E1 1.1204687992432406E1 6.412961461339726 3.30025910433453 1.6773567476163258 1.2478699242514035 1.9112292339381305 3.864584477538299 7.465177306318506 1.2875835302518178E1 1.9634271604881135E1 2.644357160207513E1 3.148519405180206E1 3.325264945496397E1 3.145561629203638E1 2.7369693311055038E1 2.3332168744021317E1 2.1642947842700135E1 2.3458256150324758E1 2.8206640027728877E1 3.379434280070025E1 3.7550100362239405E1 3.749910988702992E1 3.329471238908434E1 2.627619638694191E1 1.8696513644202074E1 1.2715503830042588E1 9.778037883980348 1.0525009672879019E1 1.493534724039995E1 2.2380585177459604E1 3.159616020917252E1 4.081094424932855E1 4.815900965393554E1 5.2192825410793226E1 5.220900276378607E1 4.829843052553707E1 4.1249425787100165E1 3.239879115091287E1 2.3374455369110873E1 1.5691912762935807E1 1.0342103195731296E1 7.5774461644223345 6.9687323679275615 7.6467883282518585 8.614635268996738 9.059634020681255 8.59484830078575 7.334544613667148 5.757641318311016 4.4344829709835345 3.775284672644287 3.9286948710660665 4.856832329027726 6.514500792845149 8.994392550225987 1.2486854448030938E1 1.699933945056528E1 2.1996496819944205E1 2.6298904246966977E1 2.8479090555191885E1 2.7598355876719683E1 2.3774169399933548E1 1.8140756780099025E1 1.223880726633397E1 7.293754100725466 3.8378317699242257 1.7825415248310184 7.307349129594399E-1 2.6437482953777375E-1 8.441256046390448E-2 2.3785596708529474E-2 5.914767168365686E-3 1.2980044368064191E-3 2.5137886592866446E-4 4.296303743782964E-5 6.479994016303682E-6 8.625167417330586E-7 1.0131499070959273E-7 1.0502509980417924E-8 9.60783865902673E-10 7.756601817129487E-11 5.526249488884653E-12 3.474582836608252E-13 1.9279157158798626E-14 9.440317654656515E-16 4.079419457293869E-17 1.555690889710121E-18 5.235539545936327E-20 1.5549369026024018E-21 4.075466121000501E-23 9.426598160267529E-25 1.9241808655493173E-26 3.4661709598919233E-28 5.510198668045875E-30 7.730324517660542E-32 9.570648907224327E-34 1.0456786329942751E-35 1.008250099258798E-37 8.57929306373203E-40 6.442403523138356E-42 4.269308462328734E-44 2.49678033541302E-46 1.2885946577341966E-48 5.86901890181222E-51 2.3589996707167833E-53 8.367648773440417E-56 2.6193419320854447E-58 7.235926363270873E-61 1.7640434260059885E-63 3.795225592440145E-66 7.205748668551036E-69 1.2073517466779991E-71 1.7852609670832805E-74 2.329607710087718E-77 2.6827306473223446E-80 2.7263683826610957E-83 2.4451482353062878E-86 1.9352587502091893E-89 1.351717937184865E-92 8.331943271096618E-96 4.532311202012793E-99 2.175736664626074E-102 9.217351063831952E-106 3.4460305066680146E-109 1.136960291286572E-112 3.310431964110046E-116 8.506232061752686E-120 1.9288700823732396E-123 3.859952121498642E-127 6.816697920596239E-131 1.0623787378491263E-134 1.4611603613029593E-138 1.7734934311072866E-142 1.8996538700612437E-146 1.795694943053641E-150 1.4979724733037694E-154 1.1027785153297658E-158 7.164501046050661E-163 4.1076818092265685E-167 2.078360258581143E-171 9.280215354776319E-176 3.656861143979922E-180 1.2716631180735428E-184 3.902553556578769E-189 1.0569120717053665E-193 2.5260505382377677E-198 5.327928675963318E-203 0.0 > 3.236986653949459 > 3.84893841348425 > 4.024166453093652 > 4.031401023234582 > 4.202924432217659 > atom label versionID -589954686 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.153967806269854E-3 > 1.210108379414788E-3 > 4.096169040222265E-2 > 3.1119288358518403E-4 > 9.11650562956879E-3 > 7.127978537693052E-5 > 1.7905734140671284E-3 > 1.8457371869261722E-5 > 3.103623653284721E-4 > 2.605416393069938E-5 > 4.7474365369781556E-5 > 1.1358540328280844E-4 > 6.408589831778485E-6 > 4.8006191928980167E-4 > 7.634471506897163E-7 > 1.796308494939022E-3 > 8.026175919706941E-8 > 5.9323006478676586E-3 > 7.446489201750741E-9 > 6.096880001603457E-10 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.7289404895085386E-2 > 4.446826427728974E-2 > 1.0093307768478652E-1 > 2.0217623330679518E-1 > 3.573881204591476E-1 > 5.575249352281781E-1 > 7.675483527057391E-1 > 9.325610810144359E-1 > 1.0000740171655165 > 9.470892899418087E-1 > 6.146232358899085E-1 > 6.099061844140355E-1 > 7.029475974606365E-1 > 8.470874830426255E-1 > 9.712053875726029E-1 > 1.0132183116483924 > 9.516615161825032E-1 > 8.186978044298052E-1 > 6.883771539429374E-1 > 0.0 > 6.484284139594013E-1 > 0.0 > 0.0 > atom label versionID 1803105124 32-bit integer int 13 4 4 4 4 4 4 4 2 4 2 4 1 2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomFreeElectronsCount 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 7.937170404127832E-1 > 5.937263333254466E-1 > 4.0996519507792695E-1 > 2.920929984443239E-1 > 2.67317608276294E-1 > 3.408512130433963E-1 > 4.9669947142172477E-1 > 6.96036166493327E-1 > 8.805204241043662E-1 > 9.885350519992304E-1 > 7.696069915416579E-1 > 1.0817534409062095 > 1.5604942464371492 > 2.1289180016170883 > 2.6774395588908786 > 3.0957483668738113 > 3.3017089828869155 > 3.2563994497440905 > 2.967843773923931 > 0.0 > 2.4905825401542514 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.456125588312695E-4 > 9.99999999999946E-4 > 9.807253574607553E-1 > 9.53996150605844E-3 > 8.589308693966695E-1 > 6.639211669690069E-1 > 4.5289369869370877E-1 > 0.0 > 2.726410367648814E-1 > 1.0716E4 > 1.4484377701812995E-1 > 0.0 > 6.790812874389213E-2 > -3.7912E4 > 2.8096802789948253E-2 > -2.2842E4 > 1.025900495392376E-2 > 1.4396E4 > 3.305725343629662E-3 > 1.9200121049086873 > 7.1284E4 > 1.375960759740522 > 9.792092798160834E-1 > 8.333245676994364E-1 > 1.0152518004577864 > 1.560317521845458 > 2.427966247180832 > 3.4641657103322183 > 4.407417178378544 > 0.0 > 4.974335706532502 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsHeteroatom 7 8.0 0.0 4.0 0.0 4.0 0.0 4.0 > 0.0 > 9.400295158544641E-4 > 2.3590092206749518E-4 > 5.2244725833175075E-5 > 1.0224152209279783E-5 > 1.8762170965535177E-6 > 1.1220988277082825E-6 > 5.625347247076046E-6 > 3.228556257116446E-5 > 1.6453397055851468E-4 > 7.400670632724596E-4 > 4.999616927281176 > 4.5446718242239355 > 3.8932913115647385 > 3.424991196498169 > 3.433525377751688 > 3.982342797003866 > 4.863645653343704 > 5.683895688123498 > 6.04535223277782 > 0.0 > 5.73621894750361 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.670908207658192E-204 > 3.636760001483587E-199 > 2.9376557348074804E-3 > 1.521583144844677E-194 > 1.0290676827078847E-2 > 5.618105968762466E-190 > 3.181267397422019E-2 > 1.8306164278091255E-185 > 8.678998314639445E-2 > 5.264025386450236E-181 > 2.089547401462006E-1 > 4.439642961829059E-1 > 8.32447890988866E-1 > 1.3774608479269945 > 2.0114751149546417 > 2.5921686788447715 > 4.821259334722355 > 3.580710291068541 > 2.348370213942313 > 1.361416215506504 > 7.040840695049679E-1 > 3.4590186044779647E-1 > 2.1978574050310948E-1 > 2.860590494450432E-1 > 5.573980638457973E-1 > 0.0 > 1.081655127654888 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3358318241768402E-176 > 0.0 > 2.9915673673227036E-172 > 0.0 > 5.912334263858677E-168 > 1.0311749707615896E-163 > 1.5871535226563365E-159 > 2.1558508062424926E-155 > 2.947983494742576 > 2.5842329448728246E-151 > 2.9586938623172143 > 2.733743766923578E-147 > 2.6205244020734804 > 2.552096805100617E-143 > 2.0482812041717002 > 2.1025661718581147E-139 > 1.412876317498653 > 8.600662497133714E-1 > 4.6203285576818265E-1 > 2.1904180440962578E-1 > 9.164195620373511E-2 > 3.3835678372158125E-2 > 1.8903575888924145 > 2.936866637067045 > 4.070939873857867 > 5.096250751077939 > 5.9045173355841625 > 6.595971178855057 > 7.460520713479634 > 8.773201057715553 > 1.0517161768438434E1 > 0.0 > 1.2253257945512447E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.528675807715801E-135 > 0.0 > 9.808312705339511E-132 > 0.0 > 5.553751008823492E-128 > 2.775183455605783E-124 > 1.223799246138601E-120 > 4.76257530605042E-117 > 1.1024746679043053E-2 > 1.6356362279167733E-113 > 3.170118850928124E-3 > 4.9572951573695455E-110 > 8.044437174570601E-4 > 1.325916041222141E-106 > 1.8014780635612255E-4 > 3.1296838082429776E-103 > 3.5602089382521095E-5 > 6.209193418600392E-6 > 9.556702904028434E-7 > 1.298058232038892E-7 > 1.555942203124595E-8 > 1.645909454271805E-9 > 1.3285300639250032E1 > 1.304716640514017E1 > 1.1444802605778557E1 > 8.907773532407086 > atom label versionID -588748388 64-bit floating point IEEE 754 double 13 2.5 2.5 2.5 2.5 2.5 2.5 2.5 3.5 2.5 3.5 2.5 3.5 3.5 > 6.133253715440163 > 3.730767271721558 > 2.00407867126798 > 9.521468912495021E-1 > 4.0676300895492884E-1 > 0.0 > 1.7945387851770794E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.51925685198038E-100 > 0.0 > 1.1984196246246523E-96 > 0.0 > 1.944164116722146E-93 > 2.783364764198345E-90 > 3.5165801298845702E-87 > 3.920884972805748E-84 > 1.53649663431115E-10 > 3.8579880334371186E-81 > 1.2658157085640694E-11 > 3.350046550586673E-78 > 9.202854224254402E-13 > 2.567166272385497E-75 > 5.904563517140822E-14 > 1.736082445740254E-72 > 3.3432299526432888E-15 > 1.67054390266232E-16 > 7.366526106531346E-18 > 2.8666902229696003E-19 > 9.844915488887919E-21 > 2.9837086529715335E-22 > 1.4838563903653298E-1 > 2.864515546096576E-1 > 6.560105707839494E-1 > 1.378664263966855 > 2.5678462142184597 > 4.222692316315094 > 6.128355229282195 > 7.848991003608371 > 8.871502093208571 > 8.848990022780773 > 1.03609573062088E-69 > 5.4568575078941025E-67 > 2.536287805637065E-64 > 1.0403216695168852E-61 > 3.7657366647285628E-59 > 1.2029440816957708E-56 > 3.3912056235745694E-54 > 8.43676589878982E-52 > 1.8522988809319325E-49 > 3.588883171598354E-47 > 7.78938997493678 > 6.050989266302963 > 4.148226971944076 > 2.509642338937771 > 1.3399060473206077 > 6.313207372503895E-1 > 2.6250583171723746E-1 > 9.632545076555601E-2 > 3.1192941965531833E-2 > 8.914250161000456E-3 > 6.13650042527711E-45 > 9.259667821038404E-43 > 1.2330572375050106E-40 > 1.4490529556215786E-38 > 1.5027905947684334E-36 > 1.375390025956976E-34 > 1.1108782500374176E-32 > 7.918086609994233E-31 > 4.9806637482847024E-29 > 2.764823351468105E-27 > atom label versionID 492823885 64-bit floating point IEEE 754 double 13 2.4700000286102295 2.4700000286102295 2.4700000286102295 2.4700000286102295 2.4700000286102295 2.4700000286102295 2.4700000286102295 3.4600000381469727 2.4700000286102295 3.4600000381469727 2.4700000286102295 3.4600000381469727 3.4600000381469727 > 1.3544430395506427E-25 > 5.855544604080578E-24 > 2.2340198738882074E-22 > 7.521768485521141E-21 > 2.234941103278331E-19 > 5.860374833385919E-18 > 1.3561193032633864E-16 > 2.769386639577121E-15 > 4.990941506121276E-14 > 7.937697808375019E-13 > 1.114088878941096E-11 > 1.3799340134456123E-10 > 1.5083773906015027E-9 > 1.455040042930678E-8 > 1.2386629816069557E-7 > 9.305607774970806E-7 > 6.1694987088901155E-6 > 3.609681758011895E-5 > 1.8638139394029873E-4 > 8.49282531974943E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.4152349421584984E-3 > 1.2120295782621533E-2 > 3.7961290813161574E-2 > 1.0493622426751761E-1 > 2.560409500754163E-1 > 5.515410630858222E-1 > 1.0492977810206467 > 1.764428045064254 > 2.6263051294560515 > 3.47047924091271 > 4.09402647511765 > 4.355629390816918 > 4.252146017037802 > 13 13 0.0 1.2260458539108152 2.1235008239746094 2.4520055745982337 2.1235205015423433 1.2259998321533203 3.2437485217858333 3.678050483227021 4.420517113793736 4.2470781314069805 5.618387158696329 4.247099876403809 3.678050721642318 1.2260458539108152 0.0 1.2259599596069377 2.1234711168371607 2.4519999027252197 2.123520708016316 2.123499870300293 3.2436946869472547 4.247077861056301 4.4204916030987365 5.344125060577715 3.2437485217858333 2.4520048679004827 2.1235008239746094 1.2259599596069377 0.0 1.2259998321533203 2.123470910358366 2.4520055745982337 1.2260450279944963 2.1235200246874926 3.2438023200290034 3.6780996322631836 4.247127245601756 2.123599052429199 2.1235204376355377 2.4520055745982337 2.1234711168371607 1.2259998321533203 0.0 1.225959840393742 2.1235008239746094 2.123520231161512 1.2260449087895724 2.123606744364356 2.4520998001098633 3.243835132243472 2.4520906434954974 3.2437081514865445 2.1235205015423433 2.4519999027252197 2.123470910358366 1.225959840393742 0.0 1.2260457347059714 3.2436946869472547 2.123499870300293 2.452054818022712 2.12355763204091 3.678100551456897 3.678050483227021 4.246991347146704 1.2259998321533203 2.123520708016316 2.4520055745982337 2.1235008239746094 1.2260457347059714 0.0 3.6780506024346638 3.2437484767297513 3.678100551456897 3.2437708271577503 4.904146285526981 4.420512747248809 4.420448012807979 3.2437485217858333 2.123499870300293 1.2260450279944963 2.123520231161512 3.2436946869472547 3.6780506024346638 0.0 2.4519999027252197 3.6780998706817627 4.42051519635178 4.420515425422571 1.2260458539108152 1.2260000705718994 3.678050483227021 3.2436946869472547 2.1235200246874926 1.2260449087895724 2.123499870300293 3.2437484767297513 2.4519999027252197 0.0 1.226099967956543 2.123606744364356 2.1236072211997334 2.1235205015423433 3.677999973297119 4.420517113793736 4.247077861056301 3.2438023200290034 2.123606744364356 2.452054818022712 3.678100551456897 3.6780998706817627 1.226099967956543 0.0 1.2260449087895724 1.2260457347059714 3.243802632196882 4.904099941253662 4.2470781314069805 4.4204916030987365 3.6780996322631836 2.4520998001098633 2.12355763204091 3.2437708271577503 4.42051519635178 2.123606744364356 1.2260449087895724 0.0 2.123599052429199 4.247127245601756 5.618345669057138 5.618387158696329 5.344125060577715 4.247127245601756 3.243835132243472 3.678100551456897 4.904146285526981 4.420515425422571 2.1236072211997334 1.2260457347059714 2.123599052429199 0.0 3.6780996322631836 5.618345849290072 4.247099876403809 3.2437485217858333 2.123599052429199 2.4520906434954974 3.678050483227021 4.420512747248809 1.2260458539108152 2.1235205015423433 3.243802632196882 4.247127245601756 3.6780996322631836 0.0 2.123520914490295 3.678050721642318 2.4520048679004827 2.1235204376355377 3.2437081514865445 4.246991347146704 4.420448012807979 1.2260000705718994 3.677999973297119 4.904099941253662 5.618345669057138 5.618345849290072 2.123520914490295 0.0 > 3.907926754307079 > 3.4821251383500784 > 3.070589644433958 > 2.6799606739619337 > 2.2820204113750173 > 1.8879361296045045 > 1.5764558198284804 > 0.0 > 5.213111899079286E-203 > 2.471593872708911E-198 > 1.0341186325764468E-193 > 3.818359431521138E-189 > 1.2442178904455148E-184 > 3.5779088042757E-180 > 9.949779831215528E-1 > 9.079779094757348E-176 > 9.968584539957996E-1 > 2.0334546387730821E-171 > 1.9729703878289222 > 4.018897091501064E-167 > 7.009587690888218E-163 > 1.0789249873679823E-158 > 1.4655587067374655E-154 > 1.7568244993222293E-150 > 1.8585178173686281E-146 > 1.7350750684556138E-142 > 1.4294961841258656E-138 > 1.0393478499596997E-134 > 6.668866661894272E-131 > 3.7762117299240556E-127 > 1.8870083863991902E-123 > 8.321555504216891E-120 > joelib2.feature.types.atomlabel.AtomPartialCharge 6.502964221586742E-1 > 3.238533462256961E-116 > 1.112257784280447E-112 > 3.3711316237101337E-109 > 9.016939503289159E-106 > 2.12841246055437E-102 > 4.433693021227734E-99 > 8.150582324079452E-96 > 1.3222843169080313E-92 > 1.893103010875175E-89 > 2.3918659482436047E-86 > 2.6669361390470542E-83 > 2.6242281354988256E-80 > 2.2787870828800987E-77 > 1.7463009939845704E-74 > 1.180993871547286E-71 > 7.048381089270773E-69 > 3.7123105642589266E-66 > 1.7254898771191198E-63 > 7.077725594167082E-61 > 2.562053631412013E-58 > 8.184570667737432E-56 > 2.3073675455593426E-53 > 5.740514882370187E-51 > 1.2603701390889503E-48 > 2.442072504413702E-46 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.175727917336513E-44 > 6.301138461149314E-42 > 8.391102830902136E-40 > 9.861256476037225E-38 > 1.0227244905250755E-35 > 9.36048276568745E-34 > 7.5605089307836E-32 > 0.0 > 5.3891094510682536E-30 > 0.0 > 3.389972444032659E-28 > 0.0 > 1.881865248759859E-26 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.219217639961908E-25 > 3.985775224431317E-23 > 1.5207041444257474E-21 > 1.3847590466042647E-1 > 5.120234439697995E-20 > 1.4013947087376244E-1 > 1.5214166121596945E-18 > 1.6189150020817084E-1 > 3.989510864834441E-17 > 1.636891426159846E-1 > 9.232181652962145E-16 > 0.0 > 2.4274938339637614E-1 > 1.8853944355042627E-14 > 0.0 > 2.442711882137435E-1 > 3.397921114388206E-13 > 0.0 > 2.578778972600737E-1 > 5.404276430602825E-12 > 0.0 > 2.5869202887213205E-1 > 0.0 > 3.2065191471810545E-1 > 0.0 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 7.585339293134366E-11 > 9.395624764021524E-10 > 1.0270451058164616E-8 > 9.907557066224986E-8 > 8.434452173371757E-7 > 6.336660666281263E-6 > 4.201238889725483E-5 > 0.0 > 2.458146828042353E-4 > 0.0 > 1.2692644092496966E-3 > 0.0 > 5.783767971261475E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.3258696208053466E-2 > 8.254259736852687E-2 > 2.5852000045969536E-1 > 7.145676099368476E-1 > 1.7431924140090245 > 3.7535236072180327 > 7.135133751966394 > 0.0 > 1.1978083204901022E1 > 0.0 > 1.777039946289458E1 > 0.0 > atom label versionID -552484882 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 2.3330619128775417E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.717894254950999E1 > 2.8237784828870915E1 > 2.6412410829627863E1 > 2.2605720528816356E1 > 1.8147496619477806E1 > 1.408649189054109E1 > 1.0851489670528611E1 > 0.0 > 8.413844330867443 > 0.0 > 6.67856382442344 > 0.0 > 5.742253852891787 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen 7 4.0 0.0 2.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 13 13 0 1 2 3 2 1 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 1 0 1 2 3 2 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2 1 0 1 2 3 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 3 2 1 0 1 2 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2 3 2 1 0 1 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 1 2 3 2 1 0 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 3 2 1 2 3 4 0 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 4 3 2 1 2 3 2147483647 0 1 2 2 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 0 1 1 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 1 0 2 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 1 2 0 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 0 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 2147483647 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.337707768872241E-4 > 0.0 > 1.0000000000000185E-3 > 0.0 > 9.36599566826956E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID 603545047 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen 5.450694444444446E-1 > 0 > 6<1,6,5,4,3,2> > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.61506744694426E1 > 1.0710212943839058E2 > 1.232284480164854E2 > 1.0410781838003206E2 > 1.148956326535897E2 > 7.540296102502732E1 > 1.2761356092295364E2 > joelib2.feature.types.atomlabel.AtomIsSulfur 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 5.618387158696329 > 1.6042711436770176 > 1.6141782654539296 > 1.6993569185672366 > 1.7245183161796769 > 1.8796565251965063 > 1.9568558898324844 > 2.006242028916409 > 2.0471431504369946 > 2.071818959616573 > 2.1708260664458225 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 3.775284672644287 > 4.4344829709835345 > 5.757641318311016 > 7.334544613667148 > 8.59484830078575 > 9.059634020681255 > 8.614635268996738 > 7.6467883282518585 > 6.9687323679275615 > 7.5774461644223345 > 1.0342103195731296E1 > 1.5691912762935807E1 > 2.3374455369110873E1 > 3.239879115091287E1 > 4.1249425787100165E1 > 4.829843052553707E1 > 5.220900276378607E1 > 5.2192825410793226E1 > 4.815900965393554E1 > 4.081094424932855E1 > 3.159616020917252E1 > 2.2380585177459604E1 > 1.493534724039995E1 > 1.0525009672879019E1 > 9.778037883980348 > 1.2715503830042588E1 > 1.8696513644202074E1 > 2.627619638694191E1 > 3.329471238908434E1 > 3.749910988702992E1 > 3.7550100362239405E1 > 3.379434280070025E1 > 2.8206640027728877E1 > 2.3458256150324758E1 > 2.1642947842700135E1 > 2.3332168744021317E1 > 2.7369693311055038E1 > 3.145561629203638E1 > 3.325264945496397E1 > 3.148519405180206E1 > 1.9952408652631475 > 3.6965536810723565 > 3.833315839368168 > 3.851261761756895 > 3.903188215597471 > 4.018977202134499 > 4.123362400512138 > 4.149255516554644 > 4.170482016225992 > 4.311203554281301 > 2.644357160207513E1 > 1.9634271604881135E1 > 1.2875835302518178E1 > 7.465177306318506 > 3.864584477538299 > 1.9112292339381305 > 1.2478699242514035 > 1.6773567476163258 > 3.30025910433453 > 6.412961461339726 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInAromaticSystem 197 2.232679825334586E-11 2.7267813955728867E-10 2.938917462952756E-9 2.7953593783254658E-8 2.3463948849678491E-7 1.7381119672428103E-6 1.1362334995803113E-5 6.554968698854356E-5 3.3372354484999375E-4 1.499395720713851E-3 5.945096098719593E-3 2.0802459458117158E-2 6.423676811610583E-2 1.7505151508120373E-1 4.2097980097263354E-1 8.934491418986071E-1 1.6733685667627998 2.7658369265526335 4.034360727125659 5.193212305899856 5.899437722811377 5.914232032454793 5.2323803714316055 4.085202718559921 2.8147682513746073 1.7115883903206668 9.187673493797436E-1 4.365237269205896E-1 1.8810203283683086E-1 8.910783490455598E-2 8.956426593276656E-2 1.8974118106581525E-1 4.4011254955932505E-1 9.254257213412206E-1 1.7226757240097623 2.8325455150458327 4.116028054523488 5.294832574561337 6.053212769405957 6.202366911292462 5.79652698512311 5.103266360126112 4.437344224662844 3.9767974028606394 3.691167519400617 3.417254386333094 3.0055179043360716 2.4232451494542895 1.755611669410733 1.1317290564110563 6.461960733596551E-1 3.2614116148627537E-1 1.4536896801865512E-1 5.7198974243174425E-2 1.986453354856315E-2 6.088471410879278E-3 1.646884162289492E-3 3.931299836908304E-4 8.281799954953599E-5 1.5396694360757778E-5 2.526061204444923E-6 3.657409861689708E-7 4.673224756111017E-8 5.2695427582193124E-9 5.243755131145667E-10 4.604951605448399E-11 3.5687894856053786E-12 2.440787565555407E-13 1.4731678215793208E-14 7.84671097013419E-16 3.688385259056766E-17 1.5300234576408829E-18 5.601096959268742E-20 1.8095112266387012E-21 5.1589659672362864E-23 1.2980075951719298E-24 2.882073115572236E-26 5.647366127355401E-28 9.765625930790149E-30 1.4902784267828983E-31 2.0070025965807868E-33 2.385292506566211E-35 2.501776697932903E-37 2.3156271459568563E-39 1.8914806855780268E-41 1.363478768090071E-43 8.673772717020935E-46 4.869460935266719E-48 2.4124977892977256E-50 1.0547903594302858E-52 4.069851558372476E-55 1.3858115498426348E-57 4.16430925027144E-60 1.104320058205512E-62 2.5844024086997273E-65 5.33750756478184E-68 9.728145549386918E-71 1.5647134140902548E-73 2.2210213918521378E-76 2.782171304978676E-79 3.075588174267089E-82 3.0004451186538106E-85 2.583190187795119E-88 1.962638288107861E-91 1.3159437975974373E-94 7.786595343258265E-98 4.0660345041307065E-101 1.8737329909458346E-104 7.620045017942263E-108 2.7347684467213642E-111 8.661573071782103E-115 2.420951987144833E-118 5.971573322618122E-122 1.2998838609450135E-125 2.4970861390307814E-129 4.233267242748408E-133 6.333314252838369E-137 8.36179622015025E-141 9.742744440488277E-145 1.0017889384785954E-148 9.09042824249578E-153 7.279568611184132E-157 5.1444640207288586E-161 3.208394879188253E-165 1.7658291613259644E-169 8.576749866659079E-174 3.6762919570427296E-178 1.3906262835459549E-182 4.642202303268691E-187 1.3675741455153104E-191 3.5554198312620615E-196 8.157255943607827E-201 1.6516213086571722E-205 2.9511416502918853E-210 4.653533271706114E-215 6.475730717510313E-220 7.952577836653644E-225 8.618670265904414E-230 8.243009355681419E-235 6.957360538153589E-240 5.182226802345229E-245 3.406446029401075E-250 1.9760585054395855E-255 1.0116057159085606E-260 4.570207727459131E-266 1.8221066611243102E-271 6.410986185520672E-277 1.9906232678640737E-282 5.454645124638615E-288 1.3190374177890227E-293 2.8148867058698325E-299 5.301245467446092E-305 8.8106530171326E-311 1.2922647E-316 1.63E-322 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 1.1204687992432406E1 > 1.7389856864575204E1 > 2.4049800899632384E1 > 2.9960156213690382E1 > 3.4373868535129375E1 > 3.774356298417509E1 > 4.166232072287645E1 > 4.7751518874352094E1 > 5.612068640574547E1 > 0.0 > 6.460766495744141E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.961750822333636E1 > 6.816779599486685E1 > 5.971384466414632E1 > 4.644695932513195E1 > 3.1970034081923323E1 > 1.9443565685740804E1 > 1.0443066523997937E1 > 4.959009403676318 > 2.1098317927512467 > 0.0 > 9.015803551896208E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.704537440356824E-1 > 1.2141178920367532 > 2.751884122666279 > 5.776561294128592 > 1.0757712363050109E1 > 1.769001798730017E1 > 2.5672949484225363E1 > 3.288055984345236E1 > 3.716345868244769E1 > 0.0 > 3.706860747833714E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.262943951618107E1 > 0.0 > 2.534697575680857E1 > 0.0 > 1.7376242865473472E1 > 0.0 > 1.0512325495326595E1 > 0.0 > 5.6124813914808565 > 2.644382178103594 > 1.0995290852189323 > 4.034617940974365E-1 > 1.3065056788173926E-1 > 0.0 > 3.7336480847469086E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated 197 3.3465340102992245E-11 4.087284152470355E-10 4.405422980063138E-9 4.1903817293997315E-8 3.517489059057351E-7 2.6057042189587864E-6 1.7034550189250374E-5 9.8276440284501E-5 5.003585872102249E-4 2.2481562447542788E-3 8.914250161000456E-3 3.1192941965531833E-2 9.632545076555601E-2 2.6250583171723746E-1 6.313207372503895E-1 1.3399060473206077 2.509642338937771 4.148226971944076 6.050989266302963 7.78938997493678 8.848990022780773 8.871502093208571 7.848991003608371 6.128355229282195 4.222692316315094 2.5678462142184597 1.378664263966855 6.560105707839494E-1 2.864515546096576E-1 1.4838563903653298E-1 1.7945387851770794E-1 4.0676300895492884E-1 9.521468912495021E-1 2.00407867126798 3.730767271721558 6.133253715440163 8.907773532407086 1.1444802605778557E1 1.304716640514017E1 1.3285300639250032E1 1.2253257945512447E1 1.0517161768438434E1 8.773201057715553 7.460520713479634 6.595971178855057 5.9045173355841625 5.096250751077939 4.070939873857867 2.936866637067045 1.8903575888924145 1.081655127654888 5.573980638457973E-1 2.860590494450432E-1 2.1978574050310948E-1 3.4590186044779647E-1 7.040840695049679E-1 1.361416215506504 2.348370213942313 3.580710291068541 4.821259334722355 5.73621894750361 6.04535223277782 5.683895688123498 4.863645653343704 3.982342797003866 3.433525377751688 3.424991196498169 3.8932913115647385 4.5446718242239355 4.999616927281176 4.974335706532502 4.407417178378544 3.4641657103322183 2.427966247180832 1.560317521845458 1.0152518004577864 8.333245676994364E-1 9.792092798160834E-1 1.375960759740522 1.9200121049086873 2.4905825401542514 2.967843773923931 3.2563994497440905 3.3017089828869155 3.0957483668738113 2.6774395588908786 2.1289180016170883 1.5604942464371492 1.0817534409062095 7.696069915416579E-1 6.484284139594013E-1 6.883771539429374E-1 8.186978044298052E-1 9.516615161825032E-1 1.0132183116483924 9.712053875726029E-1 8.470874830426255E-1 7.029475974606365E-1 6.099061844140355E-1 6.146232358899085E-1 7.196243750084155E-1 8.852111718755108E-1 1.0517012545483342 1.1712512367308028 1.2305734955844831 1.2483933079555303 1.24930627630952 1.2362760412539384 1.1861908067504705 1.0717514141587692 8.887736663635784E-1 6.648002047775822E-1 4.4396000063766744E-1 2.632197961586448E-1 1.3814623348165275E-1 6.408387982183435E-2 2.6255090650856103E-2 9.496507696042466E-3 3.0318973116472744E-3 8.543229512038267E-4 2.1245401139667567E-4 4.6626424628933676E-5 9.03063083704228E-6 1.5435477805415901E-6 2.328287886108832E-7 3.099325474968102E-8 3.6409209026688136E-9 3.7745803444201616E-10 3.453340367371534E-11 2.788196209590428E-12 1.9866460250368865E-13 1.2491967748212947E-14 6.931933880895065E-16 3.394619969151556E-17 1.467037120593602E-18 5.595053386554517E-20 1.883131104150894E-21 5.593325179983997E-23 1.466130979352685E-24 3.3914753282845917E-26 6.9233732136210455E-28 1.2472686732472206E-29 1.9829669483431396E-31 2.7821729654240113E-33 3.444815500654939E-35 3.764098649512653E-37 3.629687341680151E-39 3.088805960028434E-41 2.3196647670026504E-43 1.5373509316670133E-45 8.991538214716967E-48 4.640963610886069E-50 2.113953946414704E-52 8.497595812406628E-55 3.01446196228524E-57 9.437060428149567E-60 2.6072150449652082E-62 6.356677243205748E-65 1.3677183007912545E-67 2.597026283237412E-70 4.351802943350241E-73 6.43539617423262E-76 8.398361106237367E-79 9.672238348327226E-82 9.83043250690536E-85 8.817215414964699E-88 6.979165008330854E-91 4.87515773111911E-94 3.0052947050742373E-97 1.634928071595456E-100 7.849164391536474E-104 3.325533974050014E-107 1.2434048092107842E-110 4.102767308617687E-114 1.1946877749781515E-117 3.070047837707615E-121 6.962241050338051E-125 1.3933690454315828E-128 2.460914077015513E-132 3.835658490925734E-136 5.275900598607553E-140 6.404223298345326E-144 6.860401253678336E-148 6.485534274242102E-152 5.410721614405236E-156 3.983619140815266E-160 2.5882940912674325E-164 1.4840981411389198E-168 7.50973844129079E-173 3.3535145182437857E-177 1.32156570593131E-181 4.59611111548225E-186 1.410605161651387E-190 3.8206179123033746E-195 9.132189945092155E-200 1.9263245270144215E-204 0.0 > 4.113467055299613E-2 > 0.0 > 8.395808395748199E-2 > 0.0 > 1.354360692739616E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.980204659668411E-24 > 1.8835833342118002E-25 > 3.9234565120845944E-27 > 7.212171435141122E-29 > 1.1699746014974385E-30 > 1.6749429554979555E-32 > 2.1161029932271595E-34 > 2.3593196054516106E-36 > 0.0 > 2.321399817383495E-38 > 0.0 > 2.0157019199902687E-40 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.6E1 > 0.0 > 6.0E1 > 0.0 > 1.06E2 > 0.0 > 1.46E2 > 0.0 > 1.56E2 > 0.0 > 1.32E2 > 1.2E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > bond label versionID 553154319 boolean 0,1 boolean 13 0 0 0 1 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.0721521542978497E-2 > 6.837440621073701E-3 > 1.3429430880912718E-3 > 2.3277420001476405E-4 > 3.56061708288279E-5 > 4.806499411039413E-6 > 5.7259257179331E-7 > 6.019712081810803E-8 > 5.584945299110605E-9 > 4.572727503554508E-10 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.ConjElectroTopolState 13 7.754517925093809 4.016012465403372 2.3520792884999175 2.2268967657571515 2.0405728268450263 2.036060878770259 1.8598822830810693 1.8530849190391627 1.2501719422903181 9.522019125691314E-1 5.551135501058224E-1 2.684567702990944E-1 4.080861442182282E-3 > 2.6656424443103704E-24 > 6.292213997173622E-26 > 1.3107451632225934E-27 > 2.4096070927133086E-29 > 3.9091955138907757E-31 > 5.596825162288679E-33 > 7.071463086518923E-35 > 7.884787744780656E-37 > 7.75861005054554E-39 > 6.737379834263836E-41 > 1.499395720713851E-3 > 3.3372354484999375E-4 > 0.0 > 6.554968698854356E-5 > 0.0 > 1.1362334995803113E-5 > 0.0 > 1.7381119672428103E-6 > 0.0 > 2.3463948849678491E-7 > 0.0 > 2.7953593783254658E-8 > 0.0 > 2.938917462952756E-9 > 0.0 > 2.7267813955728867E-10 > 2.232679825334586E-11 > 2.4980690190942885E-3 > 5.559824377102483E-4 > 1.0920207892205515E-4 > 1.89284011783421E-5 > 2.895410537730213E-6 > joelib2.feature.types.atomlabel.AtomIsPositive 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 3.908585010290446E-7 > 4.656313003542916E-8 > 4.8952848024554575E-9 > 4.5417889955946463E-10 > 3.7186828134320703E-11 > 1.980326650469551 > 2.6978333931624534 > 2.8337176787058405 > 2.8527257216079307 > 3.0177745929974455 > 3.02215922460427 > 3.15024533388158 > 3.170869443259174 > 3.311840273683322 > 4.012233232517959 > joelib2.feature.types.atomlabel.AtomIsClockwise 5.450694444444446E-1 > 0.0 > 9.363511295786866E-203 > 4.4394143262220205E-198 > 1.857487114667044E-193 > 6.8586577262233046E-189 > 2.234938830618035E-184 > 6.426956227128623E-180 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 1.631016043373757E-175 > 3.652786709751412E-171 > 7.219441226701313E-167 > 1.2592038602825158E-162 > 1.938213872991932E-158 > 2.6328161857398975E-154 > 3.1561131936859766E-150 > 3.3388567950667928E-146 > 3.1171392532358523E-142 > 2.5681938755449035E-138 > joelib2.feature.types.atomlabel.AtomHeavyValence 7 1.2E2 1.32E2 1.56E2 1.46E2 1.06E2 6.0E1 1.6E1 > 1.8672935535509886E-134 > 1.1981483111597047E-130 > 6.784561007867553E-127 > 3.3903623324039955E-123 > 1.4951462180263547E-119 > 5.818813115443817E-116 > 1.9984732595186965E-112 > 6.057249520133049E-109 > 1.6201893642781102E-105 > 3.824452574160533E-102 > 2.3975811107811856E-2 > 5.336064493912667E-3 > 1.0480500558867057E-3 > 1.8165868864029094E-4 > 2.7787118805143407E-5 > 3.7509740093056737E-6 > 4.4684590853097784E-7 > 4.697693851595175E-8 > 4.358377350161956E-9 > 3.568437883423551E-10 > 7.966837751879676E-99 > 1.4645892957246069E-95 > 2.376068346615637E-92 > 3.401850250128362E-89 > 4.298180458291068E-86 > 4.792557020744438E-83 > 4.715884090370619E-80 > 4.095171987582842E-77 > 3.138299296969151E-74 > 2.122412346327751E-71 > 2.6966251850033245E-2 > 5.8979895362470516E-2 > 1.4689652008032172E-1 > 1.513669716549285E-1 > 1.665068584733568E-1 > 1.7091266956773415E-1 > 3.0594439343048385E-1 > 3.081121594158628E-1 > 1.0625372561652764 > 2.0326768465651868 > 1.2667133779468333E-68 > 6.671755790276192E-66 > 3.101095318046695E-63 > 1.27204735568592E-60 > 4.6047349145765E-58 > 1.4710220347606833E-55 > 4.147122964718309E-53 > 1.0317817389771823E-50 > 2.265384641941674E-48 > 4.389441412215108E-46 > 7.505674935512026E-44 > 1.1326179405496566E-41 > 1.5083089622270523E-39 > 1.7725984971175669E-37 > 1.8384153266356955E-35 > 1.68263561630283E-33 > 1.3590946810852374E-31 > 9.687741421172688E-30 > 6.094085653771648E-28 > 3.3830448842275583E-26 > 1.6573726034592043E-24 > 7.165487481121971E-23 > 2.7339119142312475E-21 > 9.205268992150801E-20 > 2.7352790556339464E-18 > 7.172655732927529E-17 > 1.6598602435932962E-15 > 3.3898169718692284E-14 > 6.109338192020854E-13 > 9.716844987960788E-12 > 1.363859311844541E-10 > 1.6893788931960716E-9 > 1.8467059493995016E-8 > 1.7814827858246646E-7 > 1.5166267673219261E-6 > 1.1394336005406763E-5 > 7.554619145705913E-5 > 4.42027644977827E-4 > 2.2824417557107774E-3 > 1.0400725012208876E-2 > joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated 9.617361111111113E-1 > 4.182554448774944E-2 > 1.4843439513139306E-1 > 4.6488355431709566E-1 > 1.2849136998244215 > 3.1342289804907097 > 6.747269436421107 > 1.2820143961527005E1 > 2.15019929332859E1 > 3.1841344469099283E1 > 4.165244156528044E1 > 1.4581055490528183 > 1.6054055611312636 > 1.9941457472269961 > 2.4902731787492396 > 2.8965850501820425 > 3.0453377338919094 > 2.893258144656054 > 2.56772154226857 > joelib2.feature.types.atomlabel.AtomIsUnsaturated 13 1.3061703236869633 1.1524668228980393 1.1495488069122026 1.0620673045223759 8.559278701715411E-1 8.518813667718664E-1 7.055775244904758E-1 2.4074814573567782E-1 2.3048983465692152E-1 6.238194192955014E-2 9.36599566826956E-3 1.0000000000000185E-3 6.337707768872241E-4 > 2.3408309319189864 > 2.548115649227619 > 4.8176923938310225E1 > 4.936246123587401E1 > 4.496565364770941E1 > 3.66653419935966E1 > 2.709533661642766E1 > 1.8528976504726554E1 > 1.2101516431135927E1 > 7.884648391970185 > 5.462710254592718 > 4.459320169245988 > 3.4841746097907778 > 5.298778295850992 > 7.916095788360361 > 1.101368687416198E1 > 1.4088802459409909E1 > 1.6588827184147807E1 > 1.8041646428648377E1 > 1.814628658803765E1 > 1.683828639978701E1 > 1.4341891716704161E1 > 2.465384052950212E3 > 3.844408612652911E3 > 5.445337018108417E3 > 5.382849477106327E3 > 5.926593739890293E3 > 4.2298656030065795E3 > 4.644497943936221E3 > 1.116644433476293E1 > 7.999111403323149 > 5.52866157958929 > 4.302285736604259 > 4.6669645342083665 > 6.732280661652597 > 1.026749152927016E1 > 1.4573144456892548E1 > 1.851646004825571E1 > 2.0887588579021504E1 > 2.09796373363619E1 > 1.9037791605021102E1 > 1.6237273167994477E1 > 1.4153147088593832E1 > 1.4007150940701381E1 > 1.607469983459733E1 > 1.9522947817596208E1 > 2.27639759943227E1 > 2.419170429543151E1 > 2.2947947719189973E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.9285569702898265E1 > 0.0 > 1.4322699573970356E1 > 9.39362636490372 > 5.44755878067039 > 2.8242694071569745 > 1.4100116783194427 > 9.554128089912604E-1 > 1.3381564525894836 > 2.664658759924061 > 5.188573688479069 > joelib2.feature.types.atomlabel.AtomHeteroValence 13 3.049240645337208 2.2561677339196837 2.165672328794767 2.043104094185834 1.9369838683720524 1.8342901124829858 1.730403973448595 1.235761971774888 1.229556875171963 9.993504533859282E-1 9.990000000000006E-1 7.61117588164862E-1 7.593503549612397E-1 > -2.4600000000000177E-2 > 9.070909508652518 > 1.4088883902400296E1 > 1.9515345654164616E1 > 2.4392845304157994E1 > 2.8174772830991444E1 > 3.130579496670833E1 > 3.5144995844982894E1 > 4.101003726120267E1 > 4.8873922780509E1 > joelib2.feature.types.ConjElectroTopolState 197 9.17794627064275E-11 1.120993540808622E-9 1.2082975690610549E-8 1.1493647817978031E-7 9.648394706613693E-7 7.1476854174404505E-6 4.672926938963641E-5 2.6960363533209725E-4 1.3727001756135354E-3 6.167921345241612E-3 2.445767427237507E-2 8.558638419924097E-2 2.643062259719043E-1 7.203163957356458E-1 1.7324168506344704 3.677008981524909 6.887318614276782 1.1384628156569596E1 1.660736453266816E1 2.137941311062936E1 2.428868667513716E1 2.4351486794015063E1 2.15456780205246E1 1.6823192903622797E1 1.1592403729024246E1 7.0499479034735195 3.7864592729621633 1.8072301612945274 8.105184209624414E-1 4.9092918406872355E-1 7.490106634998228E-1 1.8110536931452177 4.27391492730668 9.004496031992398 1.6766855814593033E1 2.757220674466066E1 4.006781967503217E1 5.154140754731062E1 5.891125435004888E1 6.0326719037032E1 5.630188765140665E1 4.94341698147534E1 4.2796053679010875E1 3.81495717587251E1 3.524144978714073E1 3.252294533866796E1 2.855506703331979E1 2.3004057600569805E1 1.6660772425963906E1 1.0741719845107598E1 6.146090309178205 3.149680990881272 1.5578488308789966 1.0514857927484587 1.467550701095165 2.8955860909368387 5.572147777153831 9.606101744866727 1.4649366045402664E1 1.9738238105168676E1 2.3531422640849065E1 2.4945138840580714E1 2.384904647271168E1 2.1346579311221472E1 1.938883498908621E1 1.9879736110992397E1 2.370376793330865E1 3.013776403527345E1 3.697881974299955E1 4.1450547154629E1 4.152131355083529E1 3.690839297432336E1 2.9153912546279802E1 2.079261042873503E1 1.4255816059029277E1 1.1190923804463925E1 1.235411386146635E1 1.7738561863146135E1 2.659566760745736E1 3.738375141710447E1 4.7945031712319654E1 5.6050567387999635E1 6.006501471847855E1 5.934125449106201E1 5.421554785125669E1 4.5785721066899015E1 3.5657280590197736E1 2.564710458342828E1 1.738910267163411E1 1.1935830351336767E1 9.534426268796796 9.653127337757917 1.1205312170950252E1 1.2898468798636385E1 1.3648353110941793E1 1.2939849553784681E1 1.0959386713238821E1 8.41000385085655 6.122840712377621 4.711301486400577 4.459320169245988 5.462710254592718 7.884648391970185 1.2101516431135927E1 1.8528976504726554E1 2.709533661642766E1 3.66653419935966E1 4.496565364770941E1 4.936246123587401E1 4.8176923938310225E1 4.165244156528044E1 3.1841344469099283E1 2.15019929332859E1 1.2820143961527005E1 6.747269436421107 3.1342289804907097 1.2849136998244215 4.6488355431709566E-1 1.4843439513139306E-1 4.182554448774944E-2 1.0400725012208876E-2 2.2824417557107774E-3 4.42027644977827E-4 7.554619145705913E-5 1.1394336005406763E-5 1.5166267673219261E-6 1.7814827858246646E-7 1.8467059493995016E-8 1.6893788931960716E-9 1.363859311844541E-10 9.716844987960788E-12 6.109338192020854E-13 3.3898169718692284E-14 1.6598602435932962E-15 7.172655732927529E-17 2.7352790556339464E-18 9.205268992150801E-20 2.7339119142312475E-21 7.165487481121971E-23 1.6573726034592043E-24 3.3830448842275583E-26 6.094085653771648E-28 9.687741421172688E-30 1.3590946810852374E-31 1.68263561630283E-33 1.8384153266356955E-35 1.7725984971175669E-37 1.5083089622270523E-39 1.1326179405496566E-41 7.505674935512026E-44 4.389441412215108E-46 2.265384641941674E-48 1.0317817389771823E-50 4.147122964718309E-53 1.4710220347606833E-55 4.6047349145765E-58 1.27204735568592E-60 3.101095318046695E-63 6.671755790276192E-66 1.2667133779468333E-68 2.122412346327751E-71 3.138299296969151E-74 4.095171987582842E-77 4.715884090370619E-80 4.792557020744438E-83 4.298180458291068E-86 3.401850250128362E-89 2.376068346615637E-92 1.4645892957246069E-95 7.966837751879676E-99 3.824452574160533E-102 1.6201893642781102E-105 6.057249520133049E-109 1.9984732595186965E-112 5.818813115443817E-116 1.4951462180263547E-119 3.3903623324039955E-123 6.784561007867553E-127 1.1981483111597047E-130 1.8672935535509886E-134 2.5681938755449035E-138 3.1171392532358523E-142 3.3388567950667928E-146 3.1561131936859766E-150 2.6328161857398975E-154 1.938213872991932E-158 1.2592038602825158E-162 7.219441226701313E-167 3.652786709751412E-171 1.631016043373757E-175 6.426956227128623E-180 2.234938830618035E-184 6.8586577262233046E-189 1.857487114667044E-193 4.4394143262220205E-198 9.363511295786866E-203 0.0 > 5.6742486895595256E1 > 1.6482954384749633E-2 > 3.6684437977892344E-3 > 7.205130931146998E-4 > 1.2488638043881773E-4 > 6.141125000950011E1 > 1.9102995545463464E-5 > 6.025912328614093E1 > 2.57870144913905E-6 > 5.283787160187424E1 > 3.071947918382453E-7 > 4.1117709901158285E1 > 3.229533744443143E-8 > 2.8308371090472477E1 > 2.996256569141998E-9 > 1.721886766645043E1 > 2.4531910179400535E-10 > 9.249337132674528 > 4.394217412132933 > 1.8767179631552482 > 8.26248541250467E-1 > joelib2.feature.types.atomlabel.AtomENPauling 13 3.5576947141836666 3.5521713524150003 3.507176296389558 3.499161821626497 2.805329880123952 2.6618741154972185 2.6453295907162286 2.5839580839574814 2.4588653294470038 2.3645639307260375 2.347213377713061 2.3240304223050585 2.192631084899241 > 6.788129995845341E-1 > 1.3057336603825882 > 2.9886368851899716 > 6.280515119114678 > 1.1697803073673157E1 > 1.923649097887623E1 > 2.7917835230672654E1 > 3.575634039363945E1 > 4.041455657924275E1 > 4.031213433001961E1 > 3.548517599753832E1 > 2.7565846209053262E1 > 1.8897697298407046E1 > 1.1432985206971283E1 > 6.104127395050731 > 2.8760784648178297 > 1.1958895352760437 > 4.38828267147945E-1 > 1.4210564109529847E-1 > 4.061077108092855E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.GraphPotentials 197 8.076227088992277E-11 9.864034213801436E-10 1.063197170030141E-8 1.0113145323672757E-7 8.489299939344858E-7 6.288842268846124E-6 4.111333628037777E-5 2.3719631231719707E-4 1.2076646083774873E-3 5.426226768888919E-3 2.151605937007574E-2 7.529059382642393E-2 2.3250479028161616E-1 6.336308030383475E-1 1.523890818328399 3.234332145152524 6.0579903321903705 1.0013496002364544E1 1.4606833393163543E1 1.8803539930856363E1 2.136172658077216E1 2.1416390836379676E1 1.8948264265407506E1 1.4794694302977689E1 1.0194309707434272E1 6.199295926884174 3.328312766841153 1.5832499244516045 6.894391364243384E-1 3.507931626076004E-1 4.103725629672571E-1 9.200882062714729E-1 2.150733777385513 4.52635383098729 8.426653779096984 1.3854961620760788E1 2.012817983051909E1 2.587653937315791E1 2.9538709238989004E1 3.0165168755665302E1 2.799202458430306E1 2.4311711948580076E1 2.0682156377775332E1 1.804064503505207E1 1.6340352444972723E1 1.4879375924805196E1 1.296773722859891E1 1.040906558344028E1 7.526365766001193 4.849383494986134 2.7757306992688373 1.4293243968498919 7.292520019731826E-1 5.49533613515986E-1 8.509821625214158E-1 1.7254043382937683 3.334305140764972 5.75115714949266 8.76936119219883 1.1808273411846564E1 1.4051306876604013E1 1.4814508233760705E1 1.3944426743718777E1 1.196896297138538E1 9.874880152788123 8.637542020364712 8.76729597051761 1.0090698609094161E1 1.1849221453473394E1 1.3065590299348386E1 1.301088889495979E1 1.1534057401921348E1 9.075467455583857 6.386921471559657 4.169985364147546 2.8544926311494674 2.579292069670369 3.278285779377028 4.751805880603488 6.6920538269706835 8.709900778573848 1.0402076239006819E1 1.1438331825518725E1 1.1623204128916909E1 1.092014513808203E1 9.457035774670542 7.514747968288892 5.472409221949804 3.7025516205355724 2.459495192157304 1.8187406824663466 1.6868957943761582 1.8597542599024413 2.0989633354822397 2.209110363079243 2.0975406008735136 1.793466050404201 1.4147489602498067 1.100089287799147 9.443105634266532E-1 9.674828834998862E-1 1.1255316985474948 1.3497658944201183 1.5911230098075086 1.8413198321936937 2.114239740901794 2.400209321744741 2.6339757562725725 2.712653808101373 2.557582968007591 2.171633772862905 1.6448090905551966 1.10551420366563 6.575888534476328E-1 3.456849541753002E-1 1.6048500347274697E-1 6.577493948286636E-2 2.3794672611878325E-2 7.597182582891697E-3 2.1407153517998727E-3 5.323395357677667E-4 1.1682529147739813E-4 2.262563709388388E-5 3.867045320784306E-6 5.832725766787398E-7 7.763854316503401E-8 9.120036061495565E-9 9.454291942698865E-10 8.649175226259012E-11 6.982864178777304E-12 4.975144460497396E-13 3.1281746536974786E-14 1.7357592311492327E-15 8.499652428357859E-17 3.673043243525041E-18 1.4007612121361372E-19 4.7142799022055444E-21 1.4001669186630904E-22 3.669927218709771E-24 8.488838699655933E-26 1.7328154131568145E-27 3.121544381773474E-29 4.962493109516136E-31 6.962152154428053E-33 8.619861639282835E-35 9.41825121458142E-37 9.081413205819897E-39 7.727691815121241E-41 5.8030904797033876E-43 3.845759141402477E-45 2.249147880265126E-47 1.1608260135790295E-49 5.2872451032978585E-52 2.1252251482049268E-54 7.538651030264932E-57 2.359910455917971E-59 6.51944461065755E-62 1.5894207052586697E-64 3.419639488507944E-67 6.492844047730279E-70 1.0879346543361832E-72 1.6087325186907258E-75 2.0993171880686642E-78 2.4176057134406776E-81 2.457005202437086E-84 2.2036360557852767E-87 1.7441621361034237E-90 1.2182797615161838E-93 7.509662095816245E-97 4.085140080707427E-100 1.961131436464484E-103 8.308442917939552E-107 3.106316978378852E-110 1.0249084914809153E-113 2.9842664956661817E-117 7.668374349890701E-121 1.738930398300634E-124 3.479960256147136E-128 6.145816080569806E-132 9.578511517614829E-136 1.3174364742518943E-139 1.5990959789975938E-143 1.7129022124098999E-147 1.6192123227551763E-151 1.3507911954267048E-155 9.944565967716458E-160 6.460953802616072E-164 3.704423489531562E-168 1.8743807436815126E-172 8.36966719474627E-177 3.298160269350086E-181 1.1469606358896666E-185 3.5199659402469655E-190 9.533263569715326E-195 2.2785466800363722E-199 4.8060407763709275E-204 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen 6.284027777777779E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID 2884365 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > joelib2.feature.types.atomlabel.AtomIsNegative 7 2.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -1218192986 64-bit floating point IEEE 754 double 13 2.5 2.5 2.5 2.5 2.5 2.5 2.5 3.5 2.5 3.5 2.5 3.5 3.5 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 0.0 > 0.0 > 9.999999999999807E-4 > 0.0 > 0.0 > 1.000000000000013E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 0.0 > joelib2.feature.types.atomlabel.AtomValence 1.6284027777777776 > 9.999999999999807E-4 > 0.0 > 1.000000000000013E-3 > 0.0 > 0.0 > 0.0 > 1.3836706636982063 > 0.0 > 1.4784152906337875 > 0.0 > 4.0 > 1.603072982873937 > 0.0 > 0.0 > 0.0 > 4.0 > 0.0 > 0.0 > 0.0 > 4.0 > 0.0 > 0.0 > 0.0 > 8.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsHeteroatom 13 1.0576947141836663 1.0521713524150003 1.007176296389558 9.991618216264953E-1 3.0736891510075914E-1 3.05329880123951E-1 1.75969577694941E-1 1.6187411549721797E-1 1.5278662228693965E-1 1.4532959071622797E-1 1.354360692739616E-1 8.395808395748199E-2 4.113467055299613E-2 > 9.522019125691314E-1 > 1.2501719422903181 > 1.8530849190391627 > 1.8598822830810693 > 2.036060878770259 > 2.0405728268450263 > 2.2268967657571515 > 2.3520792884999175 > 4.016012465403372 > 7.754517925093809 > atom label versionID -1686946953 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 7.980204659668411E-24 > 1.8835833342118002E-25 > 3.9234565120845944E-27 > 7.212171435141122E-29 > 1.1699746014974385E-30 > 1.6749429554979555E-32 > 2.1161029932271595E-34 > 2.3593196054516106E-36 > 2.321399817383495E-38 > 2.0157019199902687E-40 > 8.0E1 > 1.76E2 > 2.36E2 > 2.76E2 > 2.88E2 > 2.52E2 > 2.72E2 > joelib2.feature.types.ElectrotopologicalState 13 3.9791913990779095 3.9372754690768783 2.3322111396332126 2.215109648108169 2.0644959662290012 2.0518270279796886 2.0314269263703246 1.834450708820238 1.4331290991488883 1.2096955865933576 1.1687035520306854 1.0257387424382256 8.834114011600895E-1 > 9.88047971836837 > 2.5112381895792957E1 > 3.949524277070988E1 > 5.085369030842089E1 > 5.445433250331274E1 > 4.345287602008273E1 > 3.9089422305199435E1 > atom label versionID 375558304 32-bit integer int 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.6E1 > 3.6E1 > 6.6E1 > 9.0E1 > 1.12E2 > 8.2E1 > 7.8E1 > joelib2.feature.types.atomlabel.AtomElectronAffinity 13 1.6383790293442464 1.6271449630968076 1.5669587714601236 1.4883272573893918 1.461823838357577 1.414813660004981 1.3829233533100804 1.2969662990119366 1.1525318225136005 1.110204384899753 1.0651658147932637 1.061810562292755 9.439502091932143E-1 > joelib2.feature.types.atomlabel.AtomInRing 13 1.3060391062202523 1.1522952847024863 1.1494871426042759 8.56111800745939E-1 8.519533004122977E-1 7.056957428016035E-1 2.574068954932454E-1 2.5709739111883334E-1 2.407478197607539E-1 2.3004151196437547E-1 9.53996150605844E-3 9.99999999999946E-4 6.456125588312695E-4 > joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount 197 1.114700322128601E-11 1.3614858384057598E-10 1.4675108508027807E-9 1.3959269918288938E-8 1.1718102155072068E-7 8.680905841411923E-7 5.675263135231155E-6 3.274312683954498E-5 1.6671224099154496E-4 7.490796854835663E-4 2.970309748121279E-3 1.0394142166526088E-2 3.209879696622157E-2 8.747864550307517E-2 2.1039166720884186E-1 4.465480645391765E-1 8.36413586220612E-1 1.3825700252494724 2.01681650259637 2.596323634060382 2.949609057884151 2.9572175988597165 2.616467282163146 2.0429636254491554 1.4077326145922997 8.560567059805838E-1 4.5950356479292087E-1 2.180938227164396E-1 9.304024298554184E-2 4.089074740376396E-2 3.3487155614287355E-2 6.426736345775981E-2 1.4691489394755872E-1 3.084371583692601E-1 5.740887671926868E-1 9.439950250994802E-1 1.3718151395149336 1.7647970817282064 2.0176870035880596 2.0675216889943577 1.9323382220140997 1.70129862647575 1.4793181869059744 1.3257592549149977 1.230492918046804 1.139137718539399 1.0018558984319506 8.077442573806048E-1 5.851914823948348E-1 3.772301611302324E-1 2.153889434616311E-1 1.0870768247568179E-1 4.845316559451233E-2 1.9065001075054468E-2 6.621751919062925E-3 2.034563322536454E-3 5.79431595651356E-4 2.8726413786713776E-4 7.332507077395133E-4 2.8177412126085574E-3 9.894204968471435E-3 3.071095658153214E-2 8.413032439881335E-2 2.0338856843019643E-1 4.3392410695299444E-1 8.169852397501091E-1 1.3574624725828839 1.9904654514318942 2.5756962482084345 2.9413576599679474 2.964245829747146 2.636293678640858 2.0691241458492797 1.4331528083469134 8.760151944912614E-1 4.7254586713663826E-1 2.2495181216187565E-1 9.450360223118744E-2 3.5036735973821606E-2 1.1465187070626711E-2 3.3222239260671813E-3 9.111553879479878E-4 5.164298777975566E-4 1.4277883447178527E-3 5.225459895085609E-3 1.729133695519848E-2 5.055267702384128E-2 1.3043580345275108E-1 2.970062924066476E-1 5.968338255547191E-1 1.0584529005268093 1.6567398261653068 2.289311289675606 2.7946814839264977 3.020372393716087 2.908167312417939 2.5399024100934358 2.1085430373261667 1.8296602274260074 1.8438596897840553 2.158871606316753 2.655633312422973 3.1551037396494475 3.5137537076917025 3.6917204865234536 3.7451799238479233 3.7479188289272214 3.708828123761731 3.5585724202514064 3.2152542424763078 2.6663209990907353 1.9944006143327464 1.3318800019130024 7.896593884759345E-1 4.144387004449583E-1 1.9225163946550303E-1 7.876527195256831E-2 2.8489523088127397E-2 9.095691934941821E-3 2.5629688536114798E-3 6.37362034190027E-4 1.3987927388680102E-4 2.7091892511126842E-5 4.630643341624771E-6 6.984863658326496E-7 9.297976424904307E-8 1.092276270800644E-8 1.1323741033260483E-9 1.0360021102114603E-10 8.364588628771285E-12 5.959938075110659E-13 3.7475903244638844E-14 2.0795801642685194E-15 1.0183859907454668E-16 4.401111361780807E-18 1.6785160159663553E-19 5.6493933124526816E-21 1.6779975539951991E-22 4.3983929380580546E-24 1.0174425984853775E-25 2.0770119640863134E-27 3.741806019741662E-29 5.9489008450294185E-31 8.346518896272034E-33 1.0334446501964815E-34 1.129229594853796E-36 1.0889062025040453E-38 9.266417880085302E-41 6.958994301007951E-43 4.6120527950010394E-45 2.69746146441509E-47 1.3922890832658208E-49 6.3418618392441126E-52 2.5492787437219885E-54 9.04338588685572E-57 2.83111812844487E-59 7.821645134895626E-62 1.9070031729617242E-64 4.1031549023737635E-67 7.791078849712236E-70 1.3055408830050722E-72 1.9306188522697863E-75 2.51950833187121E-78 2.9016715044981677E-81 2.949129752071608E-84 2.6451646244894096E-87 2.0937495024992563E-90 1.462547319335733E-93 9.015884115222712E-97 4.904784214786367E-100 2.3547493174609423E-103 9.976601922150043E-107 3.7302144276323527E-110 1.2308301925853063E-113 3.5840633249344545E-117 9.210143513122845E-121 2.0886723151014152E-124 4.180107136294748E-128 7.382742231046539E-132 1.1506975472777202E-135 1.582770179582266E-139 1.9212669895035977E-143 2.058120376103501E-147 1.9456602822726308E-151 1.6232164843215708E-155 1.1950857422445796E-159 7.764882273802298E-164 4.452294423416759E-168 2.252921532387237E-172 1.0060543554731357E-176 3.96469711779393E-181 1.378833334644675E-185 4.231815484954161E-190 1.1461853736910124E-194 2.7396569835276465E-199 5.778973581043264E-204 0.0 > joelib2.feature.types.atomlabel.AtomInDonor 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount 8.367361111111113E-1 > 8.0 > 1.8E1 > 2.0E1 > 2.2E1 > 2.2E1 > 2.0E1 > 2.2E1 > joelib2.feature.types.atomlabel.AtomIsPhosphorus 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 6 > joelib2.feature.types.atomlabel.AtomBondOrderSum 197 4.572727503554508E-10 5.584945299110605E-9 6.019712081810803E-8 5.7259257179331E-7 4.806499411039413E-6 3.56061708288279E-5 2.3277420001476405E-4 1.3429430880912718E-3 6.837440621073701E-3 3.0721521542978497E-2 1.2181620581127E-1 4.2626591760472465E-1 1.3163438382469101 3.5873295414692348 8.62752838722314 1.831111178237749E1 3.429700720507671E1 5.6690583806799786E1 8.269491937527587E1 1.064534940942525E2 1.209356122264878E2 1.2124440051708757E2 1.0727101477357883E2 8.375610736184906E1 5.7711942633192635E1 3.509507576657459E1 1.884127887644844E1 8.95965697602778 3.890048157493193 1.940947095828783 2.185307313084683 4.835342848747191 1.1283042170016548E1 2.3741420616276372E1 4.4198868571856195E1 7.267408644544042E1 1.0559088161542829E2 1.35781357856859E2 1.550887429819782E2 1.5858315262683158E2 1.4756020860406323E2 1.288316889759719E2 1.1053374599031866E2 9.745149598054945E1 8.913642314651379E1 8.171462783667825E1 7.148361013028268E1 5.748525209358299E1 4.160071605686146E1 2.6813931177183107E1 1.5348334120296613E1 7.895726139596006 4.0023872567650915 2.9508494618961705 4.483931423562483 9.048746948767736 1.7473859024354393E1 3.0136639530451642E1 4.595194565199787E1 6.187724872611048E1 7.363621978600108E1 7.765210470583828E1 7.313626286785909E1 6.288202143670239E1 5.209705345236984E1 4.592587599503049E1 4.704671340306666E1 5.449785753862519E1 6.419020059615224E1 7.086245134559384E1 7.059362504261142E1 6.25827531395088E1 4.9221113200821875E1 3.457067757701607E1 2.2397069513560343E1 1.496760101174048E1 1.2964246982137224E1 1.5994305555780976E1 2.3035553659123455E1 3.260549837261675E1 4.2865559112141575E1 5.186837428425637E1 5.790114792046602E1 5.977041254350303E1 5.700228813610938E1 5.001156081688283E1 4.0152894483109776E1 2.945078048813788E1 1.9983490278540348E1 1.3211535189657502E1 9.609766659373399 8.718296150961214 9.471668037918871 1.0621408720793973E1 1.1142183336335455E1 1.0533173199787619E1 8.905932684603338 6.810986096200025 4.902217368127211 3.6331777452922096 3.1306859703555876 3.259318348955992 3.7903199600455197 4.5608211518889705 5.530738646515759 6.704102946694408 7.976559702141257 9.047758189132109 9.508343521947362 9.066829457629655 7.745116763457314 5.884514089933598 3.961403425504538 2.358233409795397 1.240184139584053 5.758710196768313E-1 2.3604331069512663E-1 8.539431245889068E-2 2.726518226880917E-2 7.68273188466163E-3 1.9104844495208286E-3 4.192646428788563E-4 8.119850483457856E-5 1.3877842623272472E-5 2.0931943292714175E-6 2.7861889835171065E-7 3.2728409704995986E-8 3.392754905546217E-9 3.1037968813914377E-10 2.5058051873168676E-11 1.7853136028519898E-12 1.1225221484312949E-13 6.2285723909217474E-15 3.0499681608704826E-16 1.3179996239261458E-17 5.0263005980642855E-19 1.6915888764244258E-20 5.024054872759531E-22 1.316822135813751E-23 3.0458818538236545E-25 6.2174482544748755E-27 1.1200166947246E-28 1.780532903855579E-30 2.4979785344228387E-32 3.092719917163154E-34 3.3791359998591426E-36 3.258246533497189E-38 2.772524569158767E-40 2.0819967907180972E-42 1.379742045228396E-44 8.069171255558161E-47 4.1645986836220705E-49 1.8968394483425715E-51 7.62432111635042E-54 2.7044874874317777E-56 8.466072132021293E-59 2.338794926811647E-61 5.7018463843668946E-64 1.2267387190664083E-66 2.329173412906682E-69 3.9026963837252894E-72 5.770864785910192E-75 7.530611136655117E-78 8.67226892020243E-81 8.813500665600262E-84 7.904553397004867E-87 6.256326774071286E-90 4.369932229058401E-93 2.69366243692603E-96 1.465294195402125E-99 7.034280448130124E-103 2.980078606983105E-106 1.1141635627664957E-109 3.676066622530408E-113 1.0703627501769912E-116 2.7503742330351254E-120 6.2368569827901065E-124 1.2481103105438432E-127 2.204211922717581E-131 3.435317757410565E-135 4.724911432960416E-139 5.735002623546264E-143 6.143088336189667E-147 5.8070169103828345E-151 4.844317639020882E-155 3.566361179147747E-159 2.3170277034822478E-163 1.3284656211755618E-167 6.721753844864502E-172 3.0014290343774468E-176 1.182733084013755E-180 4.112998981808787E-185 1.2622449722798064E-189 3.4185496182960685E-194 8.170588095507326E-199 1.7233676518413914E-203 0.0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 5.327928675963318E-203 > 2.5260505382377677E-198 > 1.0569120717053665E-193 > 3.902553556578769E-189 > 1.2716631180735428E-184 > 3.656861143979922E-180 > 9.280215354776319E-176 > 2.078360258581143E-171 > 4.1076818092265685E-167 > 7.164501046050661E-163 > 1.1027785153297658E-158 > 1.4979724733037694E-154 > 1.795694943053641E-150 > 1.8996538700612437E-146 > 1.7734934311072866E-142 > 1.4611603613029593E-138 > 1.0623787378491263E-134 > 6.816697920596239E-131 > 3.859952121498642E-127 > 1.9288700823732396E-123 > 8.506232061752686E-120 > 3.310431964110046E-116 > atom label ? 64-bit floating point IEEE 754 double 13 2.0785698275632507 2.1336364831698527 3.628966904818991E-1 4.7476281551801414E-1 2.1476054212921 2.092990242521588 4.900300352140907E-2 9.674537037037036E-1 1.25 4.0 1.8333333333333333 2.0300925925925926 7.748788275498572 > 1.136960291286572E-112 > 3.4460305066680146E-109 > 9.217351063831952E-106 > 2.175736664626074E-102 > 1 > 0 > 4.532311202012793E-99 > 8.331943271096618E-96 > 1.351717937184865E-92 > 1.9352587502091893E-89 > 2.4451482353062878E-86 > 2.7263683826610957E-83 > 2.6827306473223446E-80 > 2.329607710087718E-77 > 1.7852609670832805E-74 > 1.2073517466779991E-71 > 4.113467055299613E-2 > 8.395808395748199E-2 > 1.354360692739616E-1 > 7.205748668551036E-69 > 3.795225592440145E-66 > 0.0 > 1.7640434260059885E-63 > 0.0 > 7.235926363270873E-61 > 0.0 > 2.6193419320854447E-58 > 0.0 > 8.367648773440417E-56 > 0.0 > 2.3589996707167833E-53 > 0.0 > 5.86901890181222E-51 > 0.0 > 1.2885946577341966E-48 > 0.0 > 2.49678033541302E-46 > 0.0 > 0.0 > 4.269308462328734E-44 > 6.442403523138356E-42 > 8.57929306373203E-40 > 1.008250099258798E-37 > 1.0456786329942751E-35 > 9.570648907224327E-34 > 7.730324517660542E-32 > 6.012329834614992E-4 > 5.510198668045875E-30 > 9.999999999999807E-4 > 3.4661709598919233E-28 > 1.000000000000013E-3 > 1.9241808655493173E-26 > 1 > 4 > 3 > 9.443105634266532E-1 > 1.100089287799147 > 1.4147489602498067 > 1.793466050404201 > 2.0975406008735136 > 2.209110363079243 > 2.0989633354822397 > 1.8597542599024413 > 1.6868957943761582 > 1.8187406824663466 > 9.426598160267529E-25 > 4.075466121000501E-23 > 1.5549369026024018E-21 > 5.235539545936327E-20 > 1.555690889710121E-18 > 4.079419457293869E-17 > 9.440317654656515E-16 > 1.9279157158798626E-14 > 3.474582836608252E-13 > 5.526249488884653E-12 > 0 > 2.459495192157304 > 3.7025516205355724 > 5.472409221949804 > 7.514747968288892 > 9.457035774670542 > 1.092014513808203E1 > 1.1623204128916909E1 > 1.1438331825518725E1 > 1.0402076239006819E1 > 8.709900778573848 > 7.756601817129487E-11 > 9.60783865902673E-10 > 1.0502509980417924E-8 > 1.0131499070959273E-7 > 8.625167417330586E-7 > 6.479994016303682E-6 > 4.296303743782964E-5 > 2.5137886592866446E-4 > 1.2980044368064191E-3 > 5.914767168365686E-3 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 6.6920538269706835 > 2.442711882137435E-1 > 4.751805880603488 > 2.578778972600737E-1 > 3.278285779377028 > 2.5869202887213205E-1 > 2.579292069670369 > 3.2065191471810545E-1 > 2.8544926311494674 > 3.290502927521424E-1 > 4.169985364147546 > 6.386921471559657 > 9.075467455583857 > 1.1534057401921348E1 > 1.301088889495979E1 > 2.3785596708529474E-2 > 8.441256046390448E-2 > 2.6437482953777375E-1 > 7.307349129594399E-1 > 1.7825415248310184 > 3.8378317699242257 > 7.293754100725466 > 1.223880726633397E1 > 1.8140756780099025E1 > joelib2.feature.types.atomlabel.AtomValence 13 9.714977609541137E-1 9.744704230559359E-1 9.990000000000003E-1 9.99401155755095E-1 1.751934258516733 1.893481252102945 1.9803831711376056 2.0721517476876 2.2370471289433125 2.8511225469931523 3.0256828540424574 3.0390826676131795 3.204745033197864 > 2.3774169399933548E1 > 1.3065590299348386E1 > 1.1849221453473394E1 > 1.0090698609094161E1 > 8.76729597051761 > 8.637542020364712 > 9.874880152788123 > 1.196896297138538E1 > 1.3944426743718777E1 > 1.4814508233760705E1 > 1.4051306876604013E1 > 2.7598355876719683E1 > 2.8479090555191885E1 > 2.6298904246966977E1 > 2.1996496819944205E1 > 1.699933945056528E1 > 1.2486854448030938E1 > 8.994392550225987 > 6.514500792845149 > 4.856832329027726 > 3.9286948710660665 > 1.1808273411846564E1 > 8.76936119219883 > 5.75115714949266 > 3.334305140764972 > 1.7254043382937683 > 8.509821625214158E-1 > 5.49533613515986E-1 > 7.292520019731826E-1 > 1.4293243968498919 > 2.7757306992688373 > 4.849383494986134 > 7.526365766001193 > 1.040906558344028E1 > 1.296773722859891E1 > 1.4879375924805196E1 > 0.0 > 1.6340352444972723E1 > 0.0 > 1.804064503505207E1 > 0.0 > 2.0682156377775332E1 > 0.0 > 2.4311711948580076E1 > 0.0 > 2.799202458430306E1 > 0.0 > 0.0 > 3.0165168755665302E1 > 2.9538709238989004E1 > 2.587653937315791E1 > 2.012817983051909E1 > 1.3854961620760788E1 > 8.426653779096984 > 4.52635383098729 > 2.150733777385513 > 9.200882062714729E-1 > 4.103725629672571E-1 > 8.597564997437442E-1 > 3.507931626076004E-1 > 1.030075268717719 > 6.894391364243384E-1 > 1.1763745654985425 > 1.5832499244516045 > 1.2028243998693653 > 3.328312766841153 > 1.2910324296103595 > 6.199295926884174 > 1.423030831175457 > 1.0194309707434272E1 > 1.433137701924396 > 1.4794694302977689E1 > 1.509304209737904 > 1.8948264265407506E1 > 1.57427137937165 > 2.1416390836379676E1 > 1.7920411269010987 > 2.136172658077216E1 > 8.24212487499402E-4 > 6.722835924577608E-3 > 1.355096328806473E-1 > 1.8803539930856363E1 > 1.4606833393163543E1 > 1.0013496002364544E1 > 6.0579903321903705 > 3.234332145152524 > 1.523890818328399 > 6.336308030383475E-1 > 2.3250479028161616E-1 > 7.529059382642393E-2 > 2.151605937007574E-2 > 2.3409886004701147E-2 > 5.210034889090417E-3 > 1.0232815833834832E-3 > 1.773629395433297E-4 > 2.7129625060996005E-5 > 3.662164928135901E-6 > 4.362598043642416E-7 > 4.586334169085712E-8 > 4.254998228035684E-9 > 3.4837442566388086E-10 > 1.14E2 > 1.725E2 > 2.465E2 > 2.4E2 > 2.665E2 > 1.875E2 > 2.105E2 > joelib2.feature.types.atomlabel.AtomIsNegative 5.867361111111112E-1 > atom label versionID 71999962 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 54 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 1 0 0 0 0 0 0 0 > 3.5577130036233E-100 > 6.456325568400945E-97 > 1.0339823437926852E-93 > 1.461349224132619E-90 > 1.822670202088028E-87 > 2.0062052546734744E-84 > 1.9487486321401374E-81 > 1.6705115122076213E-78 > 0 > 1.2637358684532562E-75 > 8.436772555549705E-73 > 1.8992012051088971 > 2.3717127078739435 > 3.169202412175243 > 4.081277358772891 > 4.801218600442048 > 5.070114493162735 > 4.832098229156761 > 4.313540423563014 > 3.9827759877709172 > 4.41275798350789 > 4.970608521938981E-70 > 2.5843776029774813E-67 > 1.1858112520247367E-64 > 4.801626280677534E-62 > 1.7158303006796655E-59 > 5.410949747861355E-57 > 1.505864371227112E-54 > joelib2.feature.types.atomlabel.AtomPartialCharge 13 6.256265605222116E-1 5.453136076780826E-1 4.6120053350444074E-1 4.3854902099953935E-1 3.739579650201986E-1 3.149982946783811E-1 2.6878990715692863E-1 2.1601782762588875E-1 2.0101417043593614E-1 1.34482347280229E-1 1.1982542323323006E-1 8.939006245594815E-2 8.834321895046664E-2 > 3.698378920919214E-52 > 8.0158603433043875E-50 > 1.5332115024408543E-47 > 6.095800019362605 > 9.250051611430418 > 1.3667392243037911E1 > 1.868681648018317E1 > 2.335719882386521E1 > 2.673785320937957E1 > 2.8176962691671253E1 > 2.7441134000245473E1 > 2.4709237361546705E1 > 2.0515996912977847E1 > 2.5880173600719448E-45 > 3.8551873779749745E-43 > 5.068004447880836E-41 > 5.879517306942674E-39 > 6.019487938608106E-37 > 5.438643773571981E-35 > 4.336455247988677E-33 > 3.0513520242295716E-31 > 1.8947981331457184E-29 > 1.0383571851939011E-27 > atom label versionID -1843770119 32-bit integer int 13 3 3 4 4 3 3 4 2 4 2 1 1 2 > 1.5671923768111819E1 > atom label versionID 83830674 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.1128404212511187E1 > 7.805953815070901 > 6.467436355139572 > 7.658813364595976 > 1.1610083040904629E1 > 1.799196586048669E1 > 2.5643042667239445E1 > 3.2614157364540034E1 > 3.679786883224326E1 > 5.021619319943976E-26 > 2.1431570162400133E-24 > 8.071929942584421E-23 > 2.682958575580374E-21 > 7.869800813492098E-20 > 2.037167332277786E-18 > 4.6537479285054663E-17 > 9.381930216520378E-16 > 1.669147554413125E-14 > 2.620658626725126E-13 > 3.6958438529213645E1 > 3.352972804137035E1 > 2.85800496066453E1 > 2.4880415018568627E1 > 2.458044350689667E1 > 2.816725117902552E1 > 3.418270817038104E1 > 3.984442010094683E1 > 4.2338044711260025E1 > 4.01592020311037E1 > 3.631109653409585E-12 > 4.4399846178410216E-11 > 4.791116781411672E-10 > 4.562524795611034E-9 > 3.834307229598148E-8 > 2.843686844971145E-7 > 1.86118618045624E-6 > 1.0750064232404064E-5 > 5.479557505035433E-5 > 2.4648648322979046E-4 > 3.3749039933158485E1 > 2.5063586823383055E1 > 1.6437163476805605E1 > 9.529275060453536 > 4.929888491590547 > 2.4275773176023225 > 1.5574659824664792 > 2.0509008110385682 > 4.010296559635161 > 7.784966042372633 > 9.784844264645151E-4 > 3.4278982071971214E-3 > 1.0597785026855752E-2 > 2.891448652378837E-2 > 6.961920388018608E-2 > 1.4792984792373823E-1 > 2.773931668257728E-1 > 4.590382722641573E-1 > 6.703710078582161E-1 > 8.639621983801755E-1 > 1.359996687137377E1 > 2.1106731182763465E1 > 2.9188898844247426E1 > 3.63584663505558E1 > 4.170557846534724E1 > 4.5775602095046715E1 > 5.049885518109101E1 > 5.784351810927212E1 > 6.79488377688051E1 > 7.820278838872873E1 > joelib2.feature.types.atomlabel.AtomIsSulfur 5.450694444444446E-1 > 9.826241820951859E-1 > 9.862643711090546E-1 > 8.735996088930951E-1 > 6.828804933098485E-1 > 4.710751261703351E-1 > 2.8677997915993036E-1 > 1.5407091946142512E-1 > 7.304755929194832E-2 > 3.0563559702930183E-2 > 1.1285358230465455E-2 > 1.110204384899753 > 1.1525318225136005 > 8.425610334029994E1 > 1.2969662990119366 > 8.249806199601997E1 > 1.3829233533100804 > 7.226686818387779E1 > 1.414813660004981 > 5.621206872368454E1 > 1.461823838357577 > 3.869256859951811E1 > 1.4883272573893918 > 2.3533022860067998E1 > 1.5669587714601236 > 1.264098910513932E1 > 1.6271449630968076 > 6.007739875506698 > 1.6383790293442464 > 2.575091430552449 > 1.1654258109796438 > joelib2.feature.types.atomlabel.AtomInAcceptor 7 8.0 0.0 4.0 0.0 4.0 0.0 4.0 > 3.6773922287478746E-3 > 1.057493601430533E-3 > 2.683667657964631E-4 > 6.01025510739338E-5 > 1.1878737076221877E-5 > 2.0718619906349134E-6 > 3.1890737754436E-7 > 4.331930687429664E-8 > 5.192919876705734E-9 > 5.493573433516584E-10 > 1.039194735710402 > 2.0868065892544863 > 4.807737581428489 > atom label versionID 457164873 32-bit integer int 13 3 3 3 3 3 3 3 2 3 1 4 1 1 > 1.0110430842184588E1 > 1.8832280618680617E1 > 3.096838414719207E1 > 4.494333710870313E1 > 5.756084818187614E1 > 6.5058260846516E1 > 6.4891965656143E1 > 1.6698295638809762E-6 > 9.721948695028088E-6 > 4.996378346499396E-5 > 2.2669205363540904E-4 > 9.082087367625225E-4 > 3.213960998331421E-3 > 1.0051035125213426E-2 > 5.128748894291613E-11 > 2.7798116483987518E-2 > 4.225529405145176E-12 > 6.806696654662826E-2 > 3.072302752638424E-13 > 1.478065998412489E-1 > 1.9713334057340073E-14 > 1.1162702300363823E-15 > 5.578170615859446E-17 > 2.4599565391792257E-18 > 9.573621753858347E-20 > 3.288049031431286E-21 > 9.965830472025346E-23 > 1.3484906465343383E-2 > 3.0011765260728887E-3 > 5.894518526470947E-4 > 1.0216880805024027E-4 > 1.562793189797307E-5 > 2.1095891684246652E-6 > 5.7120579705489874E1 > 2.513086617129946E-7 > 4.437184400413142E1 > 2.641984233364178E-8 > 3.0418342307769603E1 > 2.4511290620075574E-9 > 1.8402498982838857E1 > 2.0068519304232597E-10 > 9.82497052467302 > 4.6291249565302115 > 1.9247740118847723 > 7.062749166667273E-1 > 2.2870781936895448E-1 > 6.53584038946847E-2 > 2.853280759974387E-1 > 4.9135981609131746E-1 > 7.584661579063756E-1 > 1.055952547615341 > 1.3357125182788896 > 1.5468458790607833 > 1.6504536281642421 > 1.6279498501926717 > 1.4834718570851824 > 1.2437061048013127 > 9.544112818887204E-1 > 6.706298252154449E-1 > 4.425282820663137E-1 > 3.0437132025651764E-1 > 2.7156502396125964E-1 > 3.423839876709317E-1 > 4.975262257828933E-1 > 6.96970197201184E-1 > 8.825057952150459E-1 > 9.941477278798152E-1 > 9.967524861141257E-1 > 9.005169459926547E-1 > 7.594440361868944E-1 > 6.462878394633317E-1 > 6.177682743843566E-1 > 6.880232916040849E-1 > 8.221085920153182E-1 > 9.521254857122E-1 > 1.0092776128117082 > 9.564672743559518E-1 > joelib2.feature.types.atomlabel.AtomInTerminalCarbon 7 2.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 8.034994388908858E-1 > 1.1334391150377568E-201 > 5.966657824251432E-1 > 5.373751965484084E-197 > 3.9160156965069953E-1 > 2.2483826662900383E-192 > 2.2848516327212498E-1 > 8.301871953325336E-188 > 1.236788342448433E-1 > 2.7051728706169348E-183 > 7.857223098677045E-2 > 7.779061531826936E-179 > 9.699562083524661E-2 > 2.0112760461283702E-1 > 4.371348993351619E-1 > 8.621010439071667E-1 > 1.9741156013879874E-174 > 4.421108216532768E-170 > 8.737816110089079E-166 > 1.5240101045379665E-161 > 1.5083354955026593 > 2.3457729987037645E-157 > 0.0 > 2.3376489545940493 > 3.186378111700124E-153 > 0.0 > 3.2206287304075953 > 3.8196346801467564E-149 > 0.0 > 3.978631743265319 > 4.0407272476223115E-145 > 0.0 > 4.486865780717564 > 3.7723365821134836E-141 > 0.0 > 4.773773964124441 > 3.1079535884945146E-137 > 0.0 > 5.025219173372523 > 0.0 > 5.457740120264226 > 6.134360492933749 > 6.865047094553044 > joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume 197 1.5830871728977827E-10 1.933542779344543E-9 2.0840874296791845E-8 1.9823999438305044E-7 1.664101503668403E-6 1.2327685407634682E-5 8.059284122750583E-5 4.649696264478182E-4 2.367368666382156E-3 1.0637030387480593E-2 4.217820549354455E-2 1.4759409775859555E-1 4.5578819888497496E-1 1.242139452437451 2.9873824764565255 6.340514441924582 1.1876031933708488E1 1.963050223995327E1 2.8635492639666094E1 3.6863036032679815E1 4.187846323148616E1 4.198590980030669E1 3.7147502306877655E1 2.900474760622131E1 1.9985909350412026E1 1.2153804963520354E1 6.525374880556414 3.1046587676573423 1.354206582273339 6.965439966427096E-1 8.315555485708721E-1 1.8770274160293248 4.391524353822003 9.24323090231428 1.72083031335403E1 2.8293539029813346E1 4.110310704126643E1 5.283734886378804E1 6.03029849621331E1 6.155350257008736E1 5.7062712785897574E1 4.946526811338744E1 4.1947868289583035E1 3.6443431515087916E1 3.2885277468047235E1 2.9867305908799956E1 2.5992226408687696E1 2.084874231556022E1 1.5069971921571936E1 9.708789303994983 5.558161830311376 2.866761324679362 1.4775837277942727 1.1506498887656205 1.8306941560720564 3.736152524696238 7.227311922891783 1.2467953928148242E1 1.9012179037747064E1 2.560294325882056E1 3.0473760372130943E1 3.2151353808021106E1 3.03235163138518E1 2.6170874206763475E1 2.1882215791113854E1 1.961710207121199E1 2.0487336595596243E1 2.4046212071908574E1 2.849640221943403E1 3.15321898533265E1 3.1439894106439844E1 2.7885987034530935E1 2.1954347463213455E1 1.5478046386373688E1 1.0172971711204116E1 7.1065521480498095 6.6481912002878145 8.664583542697805 1.2673256048221736E1 1.7889908086787813E1 2.3296235169775958E1 2.782419623532821E1 3.0594878328298464E1 3.1087548377002378E1 2.920608383208451E1 2.5294653024113686E1 2.0108095222329165E1 1.466683974458661E1 9.977225652905581 6.731116202201004 5.137595956118655 4.940297741723185 5.566522524865649 6.336817827228823 6.688520043678757 6.357422591566593 5.440338555028522 4.298852595607831 3.3564893381157765 2.9039979384554813 3.007200791236161 3.5416843006857617 4.315580024907402 5.203236736855258 6.19996010578588 7.346261514939242 8.570024278865954 9.588879996467353 9.994216704452446 9.486614101935478 8.08409081722801 6.134380574665853 4.12698692519024 2.4560203224110753 1.2914045967380265 5.996084272358907E-1 2.4576408220646642E-1 8.890964594084522E-2 2.8387431637057675E-2 7.998958131153644E-3 1.989126745671415E-3 4.3652485201544624E-4 8.454167422486774E-5 1.4449306215601786E-5 2.179399693318267E-6 2.900949999300709E-7 3.40766529679191E-8 3.532538311847403E-9 3.2316926911334865E-10 2.6090742590618233E-11 1.8588999853652077E-12 1.168796233206534E-13 6.4853702604548366E-15 3.1757326943962896E-16 1.3723544536051583E-17 5.233615862455676E-19 1.7613699434052266E-20 5.231334737387786E-22 1.3711584044874211E-23 3.171581973620364E-25 6.474070768970639E-27 1.166251284122429E-28 1.8540439221288966E-30 2.601124217596334E-32 3.2204410786460415E-34 3.518704639803598E-36 3.3928406320456927E-38 2.8870698956092742E-40 2.168025204438286E-42 1.436761050989292E-44 8.402682553106217E-47 4.3367517030732016E-49 1.9752603665815422E-51 7.939576409099441E-54 2.8163297732369517E-56 8.816229175710996E-59 2.4355408969516743E-61 5.937739944841947E-64 1.277497650584743E-66 2.425561207212789E-69 4.064223261081846E-72 6.00974530662911E-75 7.842377933761793E-78 9.031349708673783E-81 9.178479486230132E-84 8.23193656083464E-87 6.515480945554198E-90 4.550971691282145E-93 2.8052720191395297E-96 1.5260157523354758E-99 7.325820011660353E-103 3.1036065712965753E-106 1.1603533811154602E-109 3.828486079023253E-113 1.1147489278832877E-116 2.864443400293253E-120 6.495560289068835E-124 1.299888739816853E-127 2.2956672375070414E-131 3.57787267739772E-135 4.9210073977664155E-139 5.97305267950168E-143 6.398112365595135E-147 6.048122402590287E-151 5.045479797983518E-155 3.7144760476068904E-159 2.4132696085246268E-163 1.3836534043482478E-167 7.001030652990391E-172 3.1261501479398066E-176 1.2318870168643258E-180 4.2839571077975604E-185 1.3147177928911145E-189 3.5606817454112524E-194 8.510341084435843E-199 1.7950393180679253E-203 0.0 > 2.2597053041964156E-133 > 1.4499141087339906E-129 > 0.0 > 8.210052558513562E-126 > 0.0 > 4.102634137971138E-122 > 0.0 > 7.287291927725417 > 1.8092260496396876E-118 > 0.0 > 7.084491310698453 > 7.0410279052680695E-115 > 0.0 > 6.1857327671268125 > 2.4182015182596332E-111 > 0.0 > 4.8045896255802365 > 7.329293345128396E-108 > 2.3409886004701147E-2 > 0.0 > 3.305103488832605 > 1.960400972621377E-104 > 5.210034889090417E-3 > 0.0 > 2.009671668984879 > 4.62744115931406E-101 > 1.0232815833834832E-3 > 0.0 > 1.079431887822909 > 1.773629395433297E-4 > 0.0 > 5.130829418894682E-1 > 2.7129625060996005E-5 > 2.2026023474143577E-1 > 3.662164928135901E-6 > 1.0082985229888868E-1 > 4.362598043642416E-7 > 5.0 > 4.586334169085712E-8 > 4.254998228035684E-9 > 3.4837442566388086E-10 > 9.639401982507884E-98 > 1.7720357065741846E-94 > 0.0 > 2.8748026491516155E-91 > 0.0 > 4.1158239946794846E-88 > 0.0 > 9.277786481675418E-2 > 5.200184394650105E-85 > 0.0 > 1.8915716616344092E-1 > 5.798209233962928E-82 > 0.0 > 4.367914353918125E-1 > 5.70534897083212E-79 > 0.0 > 9.188272914543256E-1 > 4.954316349146275E-76 > 0.0 > 1.7116002347832353 > 3.796631491245152E-73 > 0.0 > 2.8147703168140548 > 2.5675939739577875E-70 > 0.0 > 4.0852030364104275 > 0.0 > 5.232380414598082 > joelib2.feature.types.atomlabel.AtomIsUnsaturated 197 2.232679825334586E-11 2.7267813955728867E-10 2.938917462952756E-9 2.7953593783254658E-8 2.3463948849678491E-7 1.7381119672428103E-6 1.1362334995803113E-5 6.554968698854356E-5 3.3372354484999375E-4 1.499395720713851E-3 5.945096098719593E-3 2.0802459458117158E-2 6.423676811610583E-2 1.7505151508120373E-1 4.2097980097263366E-1 8.934491418986082E-1 1.6733685667628193 2.7658369265529394 4.034360727129865 5.193212305950929 5.899437723358561 5.914232037628281 5.232380414598082 4.0852030364104275 2.8147703168140548 1.7116002347832353 9.188272914543256E-1 4.367914353918125E-1 1.8915716616344092E-1 9.277786481675418E-2 1.0082985229888868E-1 2.2026023474143577E-1 5.130829418894682E-1 1.079431887822909 2.009671668984879 3.305103488832605 4.8045896255802365 6.1857327671268125 7.084491310698453 7.287291927725417 6.865047094553044 6.134360492933749 5.457740120264226 5.025219173372523 4.773773964124441 4.486865780717564 3.978631743265319 3.2206287304075953 2.3376489545940493 1.5083354955026593 8.621010439071667E-1 4.371348993351619E-1 2.0112760461283702E-1 9.699562083524661E-2 7.857223098677045E-2 1.236788342448433E-1 2.2848516327212498E-1 3.9160156965069953E-1 5.966657824251432E-1 8.034994388908858E-1 9.564672743559518E-1 1.0092776128117082 9.521254857122E-1 8.221085920153182E-1 6.880232916040849E-1 6.177682743843566E-1 6.462878394633317E-1 7.594440361868944E-1 9.005169459926547E-1 9.967524861141257E-1 9.941477278798152E-1 8.825057952150459E-1 6.96970197201184E-1 4.975262257828933E-1 3.423839876709317E-1 2.7156502396125964E-1 3.0437132025651764E-1 4.425282820663137E-1 6.706298252154449E-1 9.544112818887204E-1 1.2437061048013127 1.4834718570851824 1.6279498501926717 1.6504536281642421 1.5468458790607833 1.3357125182788896 1.055952547615341 7.584661579063756E-1 4.9135981609131746E-1 2.853280759974387E-1 1.478065998412489E-1 6.806696654662826E-2 2.7798116483987518E-2 1.0051035125213426E-2 3.213960998331421E-3 9.082087367625225E-4 2.2669205363540904E-4 4.996378346499396E-5 9.721948695028088E-6 1.6698295638809762E-6 2.5314769790496325E-7 3.3871489548481474E-8 3.999789765765496E-9 4.1684275992310025E-10 3.833830367103424E-11 3.1118217660104565E-12 2.229024857147293E-13 1.4090670539613258E-14 7.860746273486683E-16 3.869995844138483E-17 1.6814010880034524E-18 6.446825762698342E-20 2.1813940079217236E-21 6.513819770481101E-23 1.7165272865155625E-24 3.991893806503607E-26 8.192576496905527E-28 1.4837996513100252E-29 2.371609833610145E-31 3.3452180265382396E-33 4.164077618397891E-35 4.5743185117246234E-37 4.434525754437813E-39 3.7938587242268817E-41 2.864364743860318E-43 1.908484669353226E-45 1.1221792200937162E-47 5.823029087218346E-50 2.666544813313346E-52 1.0776109703385759E-54 3.8431586331850217E-57 1.209561091187106E-59 3.3595452496029094E-62 8.234673258902817E-65 1.781252299668239E-67 3.40030359222326E-70 5.728265517426975E-73 8.516120070372237E-76 1.1173097833435115E-78 1.2936554331663336E-81 1.3218337058359942E-84 1.1919230451743088E-87 9.484900979123394E-91 6.660864141175841E-94 4.1280175950119465E-97 2.2576971960093736E-100 1.0896901801674268E-103 4.641448869802905E-107 1.744686070862644E-110 5.7875426796923856E-114 1.6942765868512886E-117 4.3771114204228785E-121 9.979392036022533E-125 2.0078615167716983E-128 3.565140236647749E-132 5.586408234759475E-136 7.725060875542205E-140 9.427235179513212E-144 1.015266280095305E-147 9.649143669132408E-152 8.093022971286466E-156 5.990264004625917E-160 3.912860302979524E-164 2.2555679376726276E-168 1.1474418138306085E-172 5.151321090568694E-177 2.0408907621795115E-181 7.1356590133674355E-186 2.2017175638197284E-190 5.995181217021786E-195 1.440642468126612E-199 3.055085019819627E-204 5.717465835204115E-209 9.442718551730538E-214 1.3762701873670635E-218 1.7702049428223814E-223 2.009354600524081E-228 2.01281014086014E-233 1.779353462755464E-238 1.3881450015529047E-243 9.556978943757387E-249 5.80656931147201E-254 3.113377550422987E-259 1.4731845459607806E-264 6.15170794480924E-270 2.2669787714467022E-275 7.372459363345157E-281 2.1158774558891902E-286 5.358976158713128E-292 1.1978055701157433E-297 2.3626751934034125E-303 4.112774559382033E-309 6.317990626E-315 8.567E-321 0.0 0.0 0.0 > 5.914232037628281 > 5.899437723358561 > 1.5323834060360735E-67 > 8.07089549109001E-65 > 0.0 > 3.7513639245592658E-62 > 0.0 > 1.5387563643443956E-59 > 0.0 > 5.193212305950929 > 5.570109301609197E-57 > 0.0 > 4.034360727129865 > 1.77938843328325E-54 > 0.0 > 2.7658369265529394 > 5.016386605785823E-52 > 0.0 > 1.6733685667628193 > 1.2480282804194018E-49 > 0.0 > 8.934491418986082E-1 > 2.740129222159345E-47 > 0.0 > 4.2097980097263366E-1 > 5.309221599176271E-45 > 0.0 > 1.7505151508120373E-1 > 0.0 > 6.423676811610583E-2 > 2.0802459458117158E-2 > 5.945096098719593E-3 > 9.07828581004977E-43 > 1.3699037072228162E-40 > 0.0 > 1.8242712805483395E-38 > 0.0 > 2.1438874987536452E-36 > 0.0 > 2.22345197406878E-34 > 0.0 > 2.0350107383576574E-32 > 0.0 > 1.643685968931E-30 > 0.0 > 1.171612997964456E-28 > 0.0 > 7.369918835148294E-27 > 0.0 > 4.091234938442029E-25 > 0.0 > 0.0 > 0 > 7.374463730630631E-4 > 1.0000000000000466E-3 > 1.3838974243570104E-1 > 0.0 > 2.0042843002493585E-23 > 0.0 > 8.665176642191354E-22 > 0.0 > 0.0 > 3.306044589653668E-20 > 0.0 > 0.0 > 1.1131487008001254E-18 > 0.0 > 0.0 > 3.307583764150506E-17 > 0.0 > 0.0 > 8.673246905903949E-16 > 0.0 > 0.0 > 2.0070849714769014E-14 > 0.0 > 0.0 > 4.0988591919476755E-13 > 0.0 > 0.0 > 7.38709068985158E-12 > 0.0 > 0.0 > 1.174889586234924E-10 > 0.0 > 0.0 > 6.0E1 > 1.6490501807981679E-9 > 2.042602621019388E-8 > 0.0 > 2.2327859985302364E-7 > 0.0 > 2.1538900414508257E-6 > 0.0 > 1.8336362724929088E-5 > 0.0 > 1.377577793244285E-4 > 0.0 > 9.133399206960153E-4 > 0.0 > 5.343948755825925E-3 > 0.0 > 2.7593450309590282E-2 > 0.0 > 1.2573734587849927E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomHeteroValence 197 1.5246356786513645E-10 1.8621052363427857E-9 2.0070378282790845E-8 1.9090622448341488E-7 1.6024991707617213E-6 1.1871039010149588E-5 7.760556137932493E-5 4.477237694839497E-4 2.2795055409380862E-3 1.024198998633813E-2 4.061077108092855E-2 1.4210564109529847E-1 4.38828267147945E-1 1.1958895352760437 2.8760784648178297 6.104127395050731 1.1432985206971283E1 1.8897697298407046E1 2.7565846209053262E1 3.548517599753832E1 4.031213433001961E1 4.041455657924275E1 3.575634039363945E1 2.7917835230672654E1 1.923649097887623E1 1.1697803073673157E1 6.280515119114678 2.9886368851899716 1.3057336603825882 6.788129995845341E-1 8.26248541250467E-1 1.8767179631552482 4.394217412132933 9.249337132674528 1.721886766645043E1 2.8308371090472477E1 4.1117709901158285E1 5.283787160187424E1 6.025912328614093E1 6.141125000950011E1 5.6742486895595256E1 4.8873922780509E1 4.101003726120267E1 3.5144995844982894E1 3.130579496670833E1 2.8174772830991444E1 2.4392845304157994E1 1.9515345654164616E1 1.4088883902400296E1 9.070909508652518 5.188573688479069 2.664658759924061 1.3381564525894836 9.554128089912604E-1 1.4100116783194427 2.8242694071569745 5.44755878067039 9.39362636490372 1.4322699573970356E1 1.9285569702898265E1 2.2947947719189973E1 2.419170429543151E1 2.27639759943227E1 1.9522947817596208E1 1.607469983459733E1 1.4007150940701381E1 1.4153147088593832E1 1.6237273167994477E1 1.9037791605021102E1 2.09796373363619E1 2.0887588579021504E1 1.851646004825571E1 1.4573144456892548E1 1.026749152927016E1 6.732280661652597 4.6669645342083665 4.302285736604259 5.52866157958929 7.999111403323149 1.116644433476293E1 1.4341891716704161E1 1.683828639978701E1 1.814628658803765E1 1.8041646428648377E1 1.6588827184147807E1 1.4088802459409909E1 1.101368687416198E1 7.916095788360361 5.298778295850992 3.4841746097907778 2.548115649227619 2.3408309319189864 2.56772154226857 2.893258144656054 3.0453377338919094 2.8965850501820425 2.4902731787492396 1.9941457472269961 1.6054055611312636 1.4581055490528183 1.5764558198284804 1.8879361296045045 2.2820204113750173 2.6799606739619337 3.070589644433958 3.4821251383500784 3.907926754307079 4.252146017037802 4.355629390816918 4.09402647511765 3.47047924091271 2.6263051294560515 1.764428045064254 1.0492977810206467 5.515410630858222E-1 2.560409500754163E-1 1.0493622426751761E-1 3.7961290813161574E-2 1.2120295782621533E-2 3.4152349421584984E-3 8.49282531974943E-4 1.8638139394029873E-4 3.609681758011895E-5 6.1694987088901155E-6 9.305607774970806E-7 1.2386629816069557E-7 1.455040042930678E-8 1.5083773906015027E-9 1.3799340134456123E-10 1.114088878941096E-11 7.937697808375019E-13 4.990941506121276E-14 2.769386639577121E-15 1.3561193032633864E-16 5.860374833385919E-18 2.234941103278331E-19 7.521768485521141E-21 2.2340198738882074E-22 5.855544604080578E-24 1.3544430395506427E-25 2.764823351468105E-27 4.9806637482847024E-29 7.918086609994233E-31 1.1108782500374176E-32 1.375390025956976E-34 1.5027905947684334E-36 1.4490529556215786E-38 1.2330572375050106E-40 9.259667821038404E-43 6.13650042527711E-45 3.588883171598354E-47 1.8522988809319325E-49 8.43676589878982E-52 3.3912056235745694E-54 1.2029440816957708E-56 3.7657366647285628E-59 1.0403216695168852E-61 2.536287805637065E-64 5.4568575078941025E-67 1.03609573062088E-69 1.736082445740254E-72 2.567166272385497E-75 3.350046550586673E-78 3.8579880334371186E-81 3.920884972805748E-84 3.5165801298845702E-87 2.783364764198345E-90 1.944164116722146E-93 1.1984196246246523E-96 6.51925685198038E-100 3.1296838082429776E-103 1.325916041222141E-106 4.9572951573695455E-110 1.6356362279167733E-113 4.76257530605042E-117 1.223799246138601E-120 2.775183455605783E-124 5.553751008823492E-128 9.808312705339511E-132 1.528675807715801E-135 2.1025661718581147E-139 2.552096805100617E-143 2.733743766923578E-147 2.5842329448728246E-151 2.1558508062424926E-155 1.5871535226563365E-159 1.0311749707615896E-163 5.912334263858677E-168 2.9915673673227036E-172 1.3358318241768402E-176 5.264025386450236E-181 1.8306164278091255E-185 5.618105968762466E-190 1.521583144844677E-194 3.636760001483587E-199 7.670908207658192E-204 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 5.056365642961931E-1 > 1.7944494470350971 > 0.0 > 5.620149373557424 > 0.0 > 1.5534557376475451E1 > 0.0 > 3.7897030185626335E1 > 0.0 > 8.16033801428821E1 > 0.0 > 1.5512788738286898E2 > 0.0 > 2.6044310979637197E2 > 0.0 > 3.864542054070988E2 > 0.0 > 5.075465738780198E2 > 0.0 > 0.0 > 5.916612288558604E2 > 6.155029578631805E2 > 0.0 > 5.770958071391842E2 > 0.0 > 4.960050084476884E2 > 0.0 > 4.008606766368609E2 > 0.0 > 3.140147768016974E2 > 0.0 > 2.4436108559030606E2 > 0.0 > 1.9111097918075808E2 > 0.0 > 1.5243263878601493E2 > 0.0 > 1.3098504266231984E2 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsNitroOxygen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -9.671449145384608E-199 > -4.5849665558023863E-194 > -1.918200418479467E-189 > -7.082147708158504E-185 > -2.307539632937392E-180 > -6.635085861361291E-176 > -1.68367054882394E-171 > -3.770343101192182E-167 > -7.451055873869593E-163 > -1.2994750847624294E-158 > -2.0000059315833105E-154 > -2.716488056937374E-150 > -3.2560982881550976E-146 > -3.444295479093102E-142 > -3.215262882177938E-138 > -2.6487792277055277E-134 > joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount 5.450694444444446E-1 > -1.9256982094430385E-130 > -1.23550321803731E-126 > -6.995402774311064E-123 > -3.4953829107196494E-119 > -1.5413099496872889E-115 > -5.997888595794951E-112 > -2.0597760194153457E-108 > -6.242445939676158E-105 > -1.6695628480483566E-101 > -3.940614433520378E-98 > atom label versionID -1084322484 32-bit integer int 13 4 3 3 3 4 5 4 1 1 2 2 1 5 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -8.208018093130503E-95 > -1.5087797832157417E-91 > -2.4475219583999462E-88 > -3.50380983416069E-85 > -4.426573169005961E-82 > -4.935236361420454E-79 > -4.855807442285115E-76 > -4.216267390170337E-73 > -3.2307847496462E-70 > -2.1847467029194245E-67 > -1.3037891143453059E-64 > -6.866363618942679E-62 > -3.191239771752366E-59 > -1.3088963690358241E-56 > -4.737664249157838E-54 > 0.0 > -1.513339912239677E-51 > 4.8060407763709275E-204 > -4.2660101286106195E-49 > 2.2785466800363722E-199 > -1.0612567560476247E-46 > 9.533263569715326E-195 > -2.3298729727646764E-44 > 3.5199659402469655E-190 > -4.513954826722459E-42 > 1.1469606358896666E-185 > 3.298160269350086E-181 > joelib2.feature.types.atomlabel.AtomInDonAcc 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > -7.717832757813649E-40 > -1.1645193460254113E-37 > 8.36966719474627E-177 > -1.5506409254315195E-35 > 1.8743807436815126E-172 > -1.8221703086061535E-33 > 3.704423489531562E-168 > -1.8896435055249813E-31 > 6.460953802616072E-164 > -1.7293543168888984E-29 > 9.944565967716458E-160 > -1.396694024676392E-27 > 1.3507911954267048E-155 > -9.954782086975249E-26 > 1.6192123227551763E-151 > -6.261457394202244E-24 > 1.7129022124098999E-147 > -3.4756200317715247E-22 > 1.5990959789975938E-143 > 1.3174364742518943E-139 > -1.7025596756994044E-20 > -7.360131679157028E-19 > 9.578511517614829E-136 > -2.8079024461615025E-17 > 6.145816080569806E-132 > -9.453478390815023E-16 > 3.479960256147136E-128 > -2.808758800619466E-14 > 1.738930398300634E-124 > -7.364621754237862E-13 > 7.668374349890701E-121 > -1.7041178941875445E-11 > 2.9842664956661817E-117 > -3.4798619684537177E-10 > 1.0249084914809153E-113 > -6.271011392916367E-9 > 3.106316978378852E-110 > -9.973012303667584E-8 > 8.308442917939552E-107 > 1.961131436464484E-103 > 0.0 > -1.3996785785183405E-6 > 0.0 > -1.733578369574327E-5 > 0.0 > 4.085140080707427E-100 > -1.8948370066831748E-4 > 0.0 > 7.509662095816245E-97 > -1.8277360439066977E-3 > 0.0 > 1.2182797615161838E-93 > -1.5558523644341925E-2 > 0.0 > 1.7441621361034237E-90 > -1.1687905176422825E-1 > 0.0 > 2.2036360557852767E-87 > -7.748516413678496E-1 > 0.0 > 2.457005202437086E-84 > -4.533299418695042 > 0.0 > 2.4176057134406776E-81 > -2.340588082692297E1 > 0.0 > 2.0993171880686642E-78 > 0.0 > -1.0664778420180971E2 > 1.6087325186907258E-75 > 0.0 > 1.0879346543361832E-72 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -4.288426517116091E2 > joelib2.feature.types.atomlabel.AtomIsCarbon 197 2.97524479485325E-11 3.633778019847506E-10 3.916582475709332E-9 3.7253694808186434E-8 3.12712053624504E-7 2.3165041582459392E-6 1.5143795622233188E-5 8.736743565300825E-5 4.448131635053003E-4 1.998567709962155E-3 7.924526007885164E-3 2.7729428376125714E-2 8.562916953991898E-2 2.3335426371894002E-1 5.612068225641496E-1 1.191086594974828 2.2308836726911125 3.687429334659164 5.378778755256307 6.923996643373706 7.865805620261434 7.885745675773984 6.976788147137661 5.447304855397485 3.753381804341525 2.282407900954431 1.2252656458811826 5.824014118962602E-1 2.519064667908107E-1 1.2249880910935933E-1 1.3068537696384197E-1 2.834908607970092E-1 6.597338346511807E-1 1.3877381032348381 2.5833246830986707 4.247346624885993 6.170442873442344 7.933001838533959 9.057045254053854 9.252512016080148 8.59289970231154 7.475010395681379 6.375728660243454 5.579937267994132 5.069589288259716 4.626079932256795 4.036451850771248 3.2418372335548744 2.3445979382454865 1.5107379263827931 8.644426137458027E-1 4.4400706322782546E-1 2.229795891541687E-1 1.591901561830764E-1 2.349246891454186E-1 4.7057237442874716E-1 9.077057990896065E-1 1.5653207238373672 2.3868835415159513 3.2144213444183216 3.826131144732814 4.037079880312631 3.8081943380163357 3.2879753848238784 2.751649205787259 2.47077220459637 2.5850345057951984 3.0377918750724477 3.6020845269763977 3.986767159727027 3.9753887176692793 3.5256763651148466 2.7740100988451246 1.9504651213813027 1.2686141581234425 8.579793288515338E-1 7.585185071077923E-1 9.478462256000099E-1 1.3643955435549364 1.916275041955947 2.4895169202997387 2.967542258657995 3.2562638260371948 3.3015959546186657 3.0956479313822074 2.6773657253397602 2.128876515987807 1.5604791962632771 1.0817536905698524 7.696127593880073E-1 6.484341161744823E-1 6.88380927696969E-1 8.186997759122258E-1 9.516623729713867E-1 1.0132186287116052 9.712054887140597E-1 8.470875110524252E-1 7.029476042246091E-1 6.099061858424398E-1 6.146232361542119E-1 7.196243750513245E-1 8.852111718816289E-1 1.0517012545491007 1.1712512367308872 1.2305734955844914 1.2483933079555312 1.24930627630952 1.2362760412539384 1.1861908067504703 1.0717514141587692 8.887736663635784E-1 6.648002047775822E-1 4.4396000063766744E-1 2.632197961586448E-1 1.3814623348165275E-1 6.408387982183435E-2 2.6255090650856103E-2 9.496507696042466E-3 3.0318973116472744E-3 8.543229512038267E-4 2.1245401139667567E-4 4.6626424628933676E-5 9.03063083704228E-6 1.5435477805415901E-6 2.328287886108832E-7 3.099325474968102E-8 3.6409209026688136E-9 3.7745803444201616E-10 3.453340367371534E-11 2.788196209590428E-12 1.9866460250368865E-13 1.2491967748212947E-14 6.931933880895065E-16 3.394619969151556E-17 1.467037120593602E-18 5.595053386554517E-20 1.883131104150894E-21 5.593325179983997E-23 1.466130979352685E-24 3.3914753282845917E-26 6.9233732136210455E-28 1.2472686732472206E-29 1.9829669483431396E-31 2.7821729654240113E-33 3.444815500654939E-35 3.764098649512653E-37 3.629687341680151E-39 3.088805960028434E-41 2.3196647670026504E-43 1.5373509316670133E-45 8.991538214716967E-48 4.640963610886069E-50 2.113953946414704E-52 8.497595812406628E-55 3.01446196228524E-57 9.437060428149567E-60 2.6072150449652082E-62 6.356677243205748E-65 1.3677183007912545E-67 2.597026283237412E-70 4.351802943350241E-73 6.43539617423262E-76 8.398361106237367E-79 9.672238348327226E-82 9.83043250690536E-85 8.817215414964699E-88 6.979165008330854E-91 4.87515773111911E-94 3.0052947050742373E-97 1.634928071595456E-100 7.849164391536474E-104 3.325533974050014E-107 1.2434048092107842E-110 4.102767308617687E-114 1.1946877749781515E-117 3.070047837707615E-121 6.962241050338051E-125 1.3933690454315828E-128 2.460914077015513E-132 3.835658490925734E-136 5.275900598607553E-140 6.404223298345326E-144 6.860401253678336E-148 6.485534274242102E-152 5.410721614405236E-156 3.983619140815266E-160 2.5882940912674325E-164 1.4840981411389198E-168 7.50973844129079E-173 3.3535145182437857E-177 1.32156570593131E-181 4.59611111548225E-186 1.410605161651387E-190 3.8206179123033746E-195 9.132189945092155E-200 1.9263245270144215E-204 0.0 > -1.5218414382807118E3 > 6.492844047730279E-70 > -4.766263599230172E3 > 3.419639488507944E-67 > -1.317490791043865E4 > 1.5894207052586697E-64 > -3.214585106894955E4 > 6.51944461065755E-62 > -6.924734070021288E4 > 2.359910455917971E-59 > -1.3175473057825872E5 > 7.538651030264932E-57 > -2.2160402074677256E5 > 2.1252251482049268E-54 > -3.30027674819827E5 > 5.2872451032978585E-52 > -4.365839864671103E5 > 1.1608260135790295E-49 > 2.249147880265126E-47 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -5.16125620132779E5 > -5.512981622880269E5 > 3.845759141402477E-45 > -5.419492176895257E5 > 5.8030904797033876E-43 > -5.03479722406062E5 > 7.727691815121241E-41 > -4.549547296887557E5 > 9.081413205819897E-39 > -4.0676800843000994E5 > 9.41825121458142E-37 > -3.575798481982246E5 > 8.619861639282835E-35 > -3.012157373079606E5 > 6.962152154428053E-33 > -2.356588498791236E5 > 4.962493109516136E-31 > -1.6622634981857275E5 > 0.0 > 3.121544381773474E-29 > 0.0 > 1.7328154131568145E-27 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 8.488838699655933E-26 > 3.669927218709771E-24 > 1.4001669186630904E-22 > 4.7142799022055444E-21 > 1.4007612121361372E-19 > 3.673043243525041E-18 > 8.499652428357859E-17 > 1.7357592311492327E-15 > 0.0 > 3.1281746536974786E-14 > 0.0 > 4.975144460497396E-13 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInRingsCount 7.950694444444446E-1 > 6.982864178777304E-12 > 8.649175226259012E-11 > 9.454291942698865E-10 > 9.120036061495565E-9 > 7.763854316503401E-8 > 5.832725766787398E-7 > 3.867045320784306E-6 > 2.262563709388388E-5 > 0.0 > 1.1682529147739813E-4 > 0.0 > 5.323395357677667E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.1407153517998727E-3 > 7.597182582891697E-3 > 2.3794672611878325E-2 > 6.577493948286636E-2 > 1.6048500347274697E-1 > 3.456849541753002E-1 > 6.575888534476328E-1 > 1.10551420366563 > 0.0 > 1.6448090905551966 > 0.0 > 2.171633772862905 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.557582968007591 > 2.712653808101373 > 2.6339757562725725 > 2.400209321744741 > 2.114239740901794 > 1.8413198321936937 > 1.5911230098075086 > 1.3497658944201183 > 0.0 > 1.1255316985474948 > 0.0 > 9.674828834998862E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInDonAcc 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > bond label versionID -1530196485 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 1 0 0 1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.1136540249786378E2 > 0.0 > 1.6845400383567812E2 > 0.0 > 2.4074400545692447E2 > 0.0 > 2.3435360535278323E2 > 0.0 > 2.6025700591850284E2 > 1.8307640419349673E2 > 2.0558900465583804E2 > joelib2.feature.types.atomlabel.AtomIsAromaticNOxide 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -537438803 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 1 1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.714977609541137E-1 > 9.744704230559359E-1 > 9.990000000000003E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.693437354646814E-1 > 7.788827820201278E-1 > 8.527857883303248E-1 > 8.683860440927411E-1 > joelib2.feature.types.atomlabel.AtomIsPolarHydrogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 9.991734401321419E-1 > 1.1333629314591989 > 1.150154783140773 > 1.228260725009529 > 1.2411365207246547 > 1.3192365082420743 > joelib2.feature.types.atomlabel.AtomIsPolarHydrogen 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 6.0 > 1.2E1 > 1.2E1 > 1.2E1 > joelib2.feature.types.atomlabel.AtomIsAntiClockwise 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomIsSulfateOxygen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen 5.450694444444446E-1 > 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAntiClockwise 5.450694444444446E-1 > joelib2.feature.types.atomlabel.AtomInAcceptor 7.117361111111112E-1 > joelib2.feature.types.atomlabel.AtomImplicitValence 197 3.568437883423551E-10 4.358377350161956E-9 4.697693851595175E-8 4.4684590853097784E-7 3.7509740093056737E-6 2.7787118805143407E-5 1.8165868864029094E-4 1.0480500558867057E-3 5.336064493912667E-3 2.3975811107811856E-2 9.506895947520785E-2 3.32672856027513E-1 1.0273281455450876 2.7997174252191126 6.733368887087622 1.4291039162269602E1 2.6767536565473364E1 4.424520317403559E1 6.454122092430453E1 8.308475690287551E1 9.438842175246181E1 9.46300983422532E1 8.372459851434223E1 6.537177106640452E1 4.5044577906178276E1 2.7392135596254295E1 1.4705887888752397E1 6.992900126641219 3.035017095194525 1.510527497777387 1.6920638341807759 3.7372080641956256 8.718501453450578 1.8344584645095633E1 3.415077138244641E1 5.614887688142974E1 8.15682876675329E1 1.0485308060227786E2 1.1966674051792249E2 1.2214733264099443E2 1.1323596316149421E2 9.816131669054974E1 8.324678395615545E1 7.232704404340633E1 6.526856291425476E1 5.928026856938374E1 5.158933567460686E1 4.138021837625382E1 2.9910157216172813E1 1.9269153501325146E1 1.1031006722549138E1 5.6889469804532915 2.9307097262362958 2.278741820444247 3.6211160664498836 7.388081552705514 1.4291240133444228E1 2.4654119244912657E1 3.759469616705614E1 5.062630467451109E1 6.0252824941357154E1 6.35532303239949E1 5.989377571586897E1 5.1580580392526045E1 4.290319812660727E1 3.809720263323133E1 3.935736873218813E1 4.5855941418242566E1 5.4158280065586155E1 5.9850623590231265E1 5.9647280956525634E1 5.289061264513181E1 4.161633951859337E1 2.9275619126632982E1 1.9080546289093892E1 1.2991068145486285E1 1.1631464087766442E1 1.4694331443681294E1 2.127970848847432E1 3.001742578980149E1 3.917997177897936E1 4.6964312711273564E1 5.186339204235621E1 5.294035778036647E1 4.995969128470724E1 4.3451737238050704E1 3.469519787519708E1 2.547926562306442E1 1.7610310213706462E1 1.2364948540208392E1 1.0157858072514726E1 1.052613914878886E1 1.236149584912765E1 1.4298446812798076E1 1.518623094141872E1 1.4508772492523429E1 1.2551230103972356E1 1.0199361755462782E1 8.474356194630198 8.057887058173108 9.03452736511839 1.0941432442249681E1 1.3076895664938585E1 1.4902128983497638E1 1.6291556643912998E1 1.744435555193325E1 1.8515029444450754E1 1.9284311280711904E1 1.9192411638965964E1 1.7737326959500763E1 1.4897614767388223E1 1.1219365419423694E1 7.518791194224406 4.465783844392288 2.345876816065133 1.0886898205778737 4.461263304578038E-1 1.6137883624394544E-1 5.1524040354257526E-2 1.4518354146126719E-2 3.6103860780350512E-3 7.923388548361407E-4 1.5345654290157054E-4 2.6228596478676083E-5 3.956205920099646E-6 5.266188764715056E-7 6.186249070432552E-8 6.413154461996233E-9 5.867177863875014E-10 4.7369634240099773E-11 3.3750795678437495E-12 2.1221750253432744E-13 1.177583136088099E-14 5.7665378738258695E-16 2.4920222276293262E-17 9.503900172490521E-19 3.198637401265884E-20 9.500388103074157E-22 2.490180763973949E-23 5.760147328190166E-25 1.1758434381969683E-26 2.1182567500241964E-28 3.3676030082983784E-30 4.724723189983668E-32 5.849854181117836E-34 6.391854825968483E-36 6.163422724525306E-38 5.244815298804031E-40 3.938688480400399E-42 2.6102749627681363E-44 1.5266309871530476E-46 7.87943504381194E-49 3.588965443242692E-51 1.4426356643598013E-53 5.11749283129404E-56 1.6020313562105393E-58 4.4258630576420285E-61 1.0790414373710549E-63 2.3216217521240729E-66 4.4081665657954895E-69 7.386483280431403E-72 1.0922715771391344E-74 1.425399942568338E-77 1.6415572440837991E-80 1.6683551937966184E-83 1.4963534667425865E-86 1.1843854440364198E-89 8.273039906247197E-93 5.09976739325208E-96 2.7742705211819425E-99 1.3318657083389776E-102 5.642677871592832E-106 2.1097124683116345E-109 6.961045488776225E-113 2.026930532714345E-116 5.208545332844422E-120 1.1811558977639836E-123 2.3638025017185755E-127 4.174729528915164E-131 6.506668640626195E-135 8.949571203218065E-139 1.0863229524971255E-142 1.1636674177600128E-146 1.1000488817096048E-150 9.177159588767436E-155 6.756437675076551E-159 4.389756762924614E-163 2.5169600882224607E-167 1.273577541428487E-171 5.6870578472326576E-176 2.2411095709773608E-180 7.79384430082126E-185 2.3919580101268624E-189 6.478412064544479E-194 1.548448535339716E-198 3.266165399352252E-203 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.6E1 > 1.26E2 > 2.06E2 > 2.76E2 > 2.92E2 > 2.46E2 > 2.28E2 > atom label versionID -24764323 64-bit floating point IEEE 754 double 13 1.852500022053718 1.852500022053718 1.852500022053718 1.852500022053718 1.852500022053718 1.852500022053718 1.852500022053718 1.6150000250339502 1.852500022053718 1.6150000250339502 1.9500000476837158 1.6150000250339502 1.6150000250339502 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.63E-322 > 1.2922647E-316 > 8.8106530171326E-311 > 5.301245467446092E-305 > 2.8148867058698325E-299 > atom label versionID 1660414270 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0 > 1.3190374177890227E-293 > 5.454645124638615E-288 > 1.9906232678640737E-282 > 6.410986185520672E-277 > 1.8221066611243102E-271 > 4.570207727459131E-266 > 1.0116057159085606E-260 > 1.9760585054395855E-255 > 3.406446029401075E-250 > 5.182226802345229E-245 > 6.957360538153589E-240 > 8.243009355681419E-235 > 8.618670265904414E-230 > 7.952577836653644E-225 > 6.475730717510313E-220 > 4.653533271706114E-215 > 2.9511416502918853E-210 > 1.6516213086571722E-205 > 8.157255943607827E-201 > 3.5554198312620615E-196 > 1.3675741455153104E-191 > 4.642202303268691E-187 > 1.3906262835459549E-182 > 3.6762919570427296E-178 > 8.576749866659079E-174 > 1.7658291613259644E-169 > 3.208394879188253E-165 > 5.1444640207288586E-161 > 7.279568611184132E-157 > 9.09042824249578E-153 > 1.0017889384785954E-148 > 9.742744440488277E-145 > 8.36179622015025E-141 > 6.333314252838369E-137 > 4.233267242748408E-133 > 2.4970861390307814E-129 > 1.2998838609450135E-125 > 5.971573322618122E-122 > 2.420951987144833E-118 > 8.661573071782103E-115 > 2.7347684467213642E-111 > 7.620045017942263E-108 > 1.8737329909458346E-104 > 4.0660345041307065E-101 > 7.786595343258265E-98 > 1.3159437975974373E-94 > 1.962638288107861E-91 > 2.583190187795119E-88 > 3.0004451186538106E-85 > 3.075588174267089E-82 > joelib2.feature.types.atomlabel.AtomIsOxygen 7 8.0 0.0 4.0 0.0 4.0 0.0 4.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > joelib2.feature.types.atomlabel.AtomInTerminalCarbon 5.867361111111112E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.ConjugatedTopologicalDistance 197 4.68571284264656E-10 5.722854575428572E-9 6.168263854801574E-8 5.867138878457215E-7 4.924963162093603E-6 3.648318933976354E-5 2.385040732308728E-4 1.375979603835907E-3 7.005536255400033E-3 3.147632104166038E-2 1.2480722874601054E-1 4.367256567631751E-1 1.3486239430743376 3.675244340751497 8.838829610639257 1.8759294395196353E1 3.513592801261235E1 5.807638170254032E1 8.47151074251777E1 1.090524365673E2 1.2388624052755307E2 1.242006787662782E2 1.098849154107523E2 8.579571089816905E1 5.91164205376479E1 3.5948553827747794E1 1.9298934280180717E1 9.176018272451486 3.979492482003728 1.9707042027402928 2.1851087026958878 4.808465919862416 1.1211970030265201E1 2.3589643854610063E1 4.391535087936467E1 7.220715310749776E1 1.0491233042400351E2 1.3491122221916473E2 1.5410417711626567E2 1.5760025555911716E2 1.4669464967675583E2 1.281594924014066E2 1.1007348798416132E2 9.717357384228289E1 8.898806262679352E1 8.164393445025972E1 7.145263669672643E1 5.747185860320363E1 4.1594379074804806E1 2.6810596831200897E1 1.5346931575174212E1 7.8968948661493705 4.009242451844821 2.9717107443369057 4.536798815420858 9.165962515285985 1.770292919567921E1 3.0531778288940902E1 4.655416181374206E1 6.269010422546636E1 7.461462381847846E1 7.872274460224232E1 7.425468195788342E1 6.410821025155465E1 5.365101711547939E1 4.817763006563419E1 5.041006713408644E1 5.924166637781017E1 7.024544609568373E1 7.774438396605206E1 7.752002722301694E1 6.875316084980618E1 5.411358204225591E1 3.810966640993561E1 2.4949992341090546E1 1.7237772734920867E1 1.5869059688166816E1 2.0555520334734044E1 3.0249506080675246E1 4.326858169231259E1 5.738158999006324E1 7.009147340629593E1 7.905233821374777E1 8.245829405533198E1 7.94011146350745E1 7.023537710003895E1 5.674980064050468E1 4.1805189256516336E1 2.8415217263973034E1 1.8732164309560556E1 1.348895876323606E1 1.2069625123714388E1 1.299143164913985E1 1.451486230996853E1 1.5216507654932801E1 1.4406040050014973E1 1.2246107271236768E1 9.513475416928424 7.135211662613481 5.764564892986419 5.603228903879077 6.503570593362164 8.235227854989196 1.0725515776240222E1 1.4082769701974684E1 1.832758071193722E1 2.299767041306523E1 2.6992878798155683E1 2.893278398656392E1 2.7886394510601086E1 2.395517881903809E1 1.8252906485681283E1 1.2305678090567334E1 7.3310096103173965 3.85677246795579 1.791196185372857 7.342584480143922E-1 2.656470309878755E-1 8.481893778296978E-2 2.3900296226119097E-2 5.9433549102112316E-3 1.3042943813538705E-3 2.526003654908844E-4 4.3172393034306286E-5 6.511660739604978E-6 8.667438191921894E-7 1.018129472224677E-7 1.0554277166899129E-8 9.655331543447885E-10 7.795053276826683E-11 5.553722556408269E-12 3.491905369391496E-13 1.937554571928509E-14 9.487649064863143E-16 4.099930287631027E-17 1.5635346966914842E-18 5.2620111602004494E-20 1.5628208522393114E-21 4.096187428790254E-23 9.474660001486723E-25 1.9340185658255384E-26 3.4839413403807395E-28 5.53852627197662E-30 7.770174941861232E-32 9.620121658781258E-34 1.051098756826773E-35 1.0134904746198918E-37 8.62400522301569E-40 6.476070100635112E-42 4.291679307276657E-44 2.5098985858323068E-46 1.2953832476256014E-48 5.900021163092168E-51 2.371494126085773E-53 8.412086462215419E-56 2.6332894133506145E-58 7.274558641210602E-61 1.7734865364523752E-63 3.815595546944597E-66 7.244525766323905E-69 1.213866092538225E-71 1.7949187314775824E-74 2.342243217838189E-77 2.6973194316378514E-80 2.7412330719771048E-83 2.4585142800888064E-86 1.9458649631986423E-89 1.3591451889878528E-92 8.377842600157439E-96 4.557343166065833E-99 2.1877840812586005E-102 9.268519643361391E-106 3.465209386316605E-109 1.1433041508826507E-112 3.328949976076638E-116 8.553935056136871E-120 1.939714529565217E-123 3.881708154305593E-127 6.855215812920895E-131 1.0683967888047132E-134 1.4694581000252082E-138 1.783590009299178E-142 1.9104956164821774E-146 1.8059688319637725E-150 1.5065642125138645E-154 1.1091192257585046E-158 7.205796798094976E-163 4.1314164944919725E-167 2.0903987543678084E-171 9.33410081987586E-176 3.6781465393326644E-180 1.2790830939512554E-184 3.925379774780801E-189 1.063108995368272E-193 2.5408972080725283E-198 5.359318775240886E-203 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.400773711104758E-1 > 1.5949631496955738E-1 > 1.6214351894732285E-1 > 2.2686057737217094E-1 > 2.3789753023415972E-1 > 2.4409764865007433E-1 > 2.4715388248219264E-1 > 3.2037703767929104E-1 > 3.278334747988907E-1 > 1.0127090286001101 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.147632104166038E-2 > 7.005536255400033E-3 > 1.375979603835907E-3 > 2.385040732308728E-4 > 3.648318933976354E-5 > 4.924963162093603E-6 > 5.867138878457215E-7 > 6.168263854801574E-8 > 5.722854575428572E-9 > 4.68571284264656E-10 > 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInDonor 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsSulfateOxygen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 7.490796854835663E-4 > 1.6671224099154496E-4 > 3.274312683954498E-5 > 5.675263135231155E-6 > 8.680905841411923E-7 > 1.1718102155072068E-7 > 1.3959269918288938E-8 > 1.4675108508027807E-9 > 1.3614858384057598E-10 > 1.114700322128601E-11 > 1654356664 > joelib2.feature.types.atomlabel.AtomImplicitValence 13 4.012233232517959 3.311840273683322 3.170869443259174 3.15024533388158 3.02215922460427 3.0177745929974455 2.8527257216079307 2.8337176787058405 2.6978333931624534 1.980326650469551 9.991971216956868E-1 9.782839358472538E-1 9.727933975675152E-1 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsNitrogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsHalogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > bond label versionID 1525261179 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.153967806269854E-3 > 0.0 > 1.210108379414788E-3 > 0.0 > 3.1119288358518403E-4 > 0.0 > 7.127978537693052E-5 > 0.0 > 1.8457371869261722E-5 > 0.0 > 2.605416393069938E-5 > 0.0 > 1.1358540328280844E-4 > 4.8006191928980167E-4 > 1.796308494939022E-3 > 5.9323006478676586E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 1.7289404895085386E-2 > 0.0 > 4.446826427728974E-2 > 0.0 > 1.0093307768478652E-1 > 0.0 > 2.0217623330679518E-1 > 0.0 > 3.573881204591476E-1 > 0.0 > 5.575249352281781E-1 > 0.0 > 7.675483527057391E-1 > 9.325610810144359E-1 > 1.0000740171655165 > 9.470892899418087E-1 > 7.937170404127832E-1 > 5.937263333254466E-1 > 4.0996519507792695E-1 > 2.920929984443239E-1 > 2.67317608276294E-1 > 3.408512130433963E-1 > 4.9669947142172477E-1 > 6.96036166493327E-1 > 8.805204241043662E-1 > 9.885350519992304E-1 > 9.807253574607553E-1 > 8.589308693966695E-1 > 6.639211669690069E-1 > 4.5289369869370877E-1 > 2.726410367648814E-1 > 1.4484377701812995E-1 > 6.790812874389213E-2 > 2.8096802789948253E-2 > 1.025900495392376E-2 > 3.305725343629662E-3 > 9.400295158544641E-4 > 2.3590092206749518E-4 > 5.2244725833175075E-5 > 1.0224152209279783E-5 > 1.8762170965535177E-6 > 1.1220988277082825E-6 > 5.625347247076046E-6 > 3.228556257116446E-5 > 1.6453397055851468E-4 > 7.400670632724596E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.ConjugatedTopologicalDistance 13 5.044828067937015 5.041518629663878 4.020762831179223 3.9831074415914545 3.9700804946109716 3.1926948919061098 2.9797019163796516 2.7764072262204382 2.054638900470515 1.9991718076893656 1.0705703706770808 9.95937031685131E-1 8.705803899891434E-1 > 2.9376557348074804E-3 > 1.0290676827078847E-2 > 3.181267397422019E-2 > 8.678998314639445E-2 > joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum 197 6.096880001603457E-10 7.446489201750741E-9 8.026175919706941E-8 7.634471506897163E-7 6.408589831778485E-6 4.7474365369781556E-5 3.103623653284721E-4 1.7905734140671284E-3 9.11650562956879E-3 4.096169040222265E-2 1.62420383168008E-1 5.683506805383114E-1 1.7551144090734643 4.7830803077493815 1.1503317517035967E1 2.4414719320685997E1 4.5729195177329586E1 7.558725497023761E1 1.1025969410303877E2 1.419378382354534E2 1.6124742337420693E2 1.6165925637768532E2 1.4302817097754837E2 1.116750071803267E2 7.694944518170793E1 4.6793567963125895E1 2.5121722751966715E1 1.1945904807363192E1 5.1853416407720605 2.583019164720042 2.898648909306544 6.40624445724636 1.4946352514882292E1 3.144905778198687E1 5.854748621413766E1 9.626496247032655E1 1.3986038503980143E2 1.7982956493845188E2 2.053496200682374E2 2.098621721234604E2 1.9505156304093396E2 1.6992254851308778E2 1.4527211161821114E2 1.2751170739413455E2 1.1616032879060461E2 1.0619388526198334E2 9.275475793883079E1 7.453397057648465E1 5.391922267829359E1 3.474863613173635E1 1.989084035182921E1 1.0240309078189863E1 5.216620630352243 3.9108587664359837 6.029764729917868 1.2212629978213348E1 2.3597110790421517E1 4.070120327180234E1 6.20629583654146E1 8.357577558802156E1 9.946883589211666E1 1.0492294595564762E2 9.889817833026517E1 8.521227758438442E1 7.096093995183033E1 6.314921839552453E1 6.540156187140666E1 7.633069893187586E1 9.022211825225341E1 9.973525744483668E1 9.940780268822078E1 8.815392081233526E1 6.937580149416462E1 4.883905526401374E1 3.192146359920309E1 2.1928940463187363E1 1.9954241389048363E1 2.5537623296036703E1 3.721047002895596E1 5.267743995847257E1 6.899196788285802E1 8.30247672814914E1 9.209200182329661E1 9.443847412373849E1 8.951078524951733E1 7.813774527068358E1 6.2547363719642E1 4.5943556926410736E1 3.1588562943690096E1 2.1789201062674024E1 1.729997000859758E1 1.7326694971489434E1 1.9975672791284094E1 2.2942725117770642E1 2.4297955862730642E1 2.3154383674878456E1 1.991735907616061E1 1.5950921376433094E1 1.2838209651384231E1 1.164819514765367E1 1.2561305417778518E1 1.4968918113656033E1 1.7938671879840395E1 2.077864516181456E1 2.335010649443331E1 2.588748525134575E1 2.8445063134891715E1 3.04580382566974E1 3.0878550286345963E1 2.8851166884922108E1 2.437797162172515E1 1.8417033168331923E1 1.2362409711642536E1 7.348666962656043 3.8618320111029427 1.7925816019235952 7.346378885193412E-1 2.6575384944813896E-1 8.484939023054908E-2 2.390870963417123E-2 5.945513461864314E-3 1.3047945922680048E-3 2.527035396181857E-4 4.319120369905327E-5 6.514683094200365E-6 8.671712717255636E-7 1.0186614393635177E-7 1.0560102807241566E-8 9.660946325090165E-10 7.799816930741331E-11 5.557280959338665E-12 3.494246155518682E-13 1.9389108116902938E-14 9.49457132358936E-16 4.1030431280920914E-17 1.56476813659005E-18 5.266318208946339E-20 1.564146370514263E-21 4.099783057398654E-23 9.483257701303484E-25 1.9358309065943301E-26 3.4873093738429984E-28 5.544044734613293E-30 7.778147338518532E-32 9.630277377026418E-34 1.0522395407600383E-35 1.0146204932128536E-37 8.633876519736906E-40 6.48367485040936E-42 4.2968462335423377E-44 2.512994790512053E-46 1.2970196481761835E-48 5.907649392579699E-51 2.374630608771267E-53 8.423461613028649E-56 2.6369283627070255E-58 7.284827171586287E-61 1.7760425450269844E-63 3.8212079111818554E-66 7.255396684989713E-69 1.215723599276242E-71 1.7977186461959056E-74 2.345966411248237E-77 2.7016870891175118E-80 2.745753184108738E-83 2.462641168161217E-86 1.9491890620571396E-89 1.3615073396325129E-92 8.392651680628921E-96 4.565534217253115E-99 2.1917811924348184E-102 9.285728485889478E-106 3.4717461014683064E-109 1.1454948028216926E-112 3.3354273119108913E-116 8.570832920051439E-120 1.9436039291621578E-123 3.8896067804141885E-127 6.869368585569148E-131 1.0706342479583337E-134 1.472579107665503E-138 1.787431175444581E-142 1.914666827996793E-146 1.809965466285981E-150 1.5099430073987104E-154 1.111639608541749E-158 7.222385423921093E-163 4.141050246051504E-167 2.095335302988528E-171 9.356420917718433E-176 3.6870511545265122E-180 1.2822176946995482E-184 3.935116185625068E-189 1.0657774919083312E-193 2.5473505837769963E-198 5.373089640104163E-203 0.0 > 2.089547401462006E-1 > 4.439642961829059E-1 > 8.32447890988866E-1 > 1.3774608479269945 > 2.0114751149546417 > 2.5921686788447715 > joelib2.feature.types.atomlabel.AtomIsNitroOxygen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 2.3645639307260375 > 2.4588653294470038 > 2.5839580839574814 > 2.6453295907162286 > 2.6618741154972185 > 2.805329880123952 > 3.499161821626497 > 3.507176296389558 > 3.5521713524150003 > 3.5576947141836666 > 2.947983494742576 > 2.9586938623172143 > 2.6205244020734804 > 2.0482812041717002 > 1.412876317498653 > 8.600662497133714E-1 > 4.6203285576818265E-1 > 2.1904180440962578E-1 > 9.164195620373511E-2 > 3.3835678372158125E-2 > 1.1024746679043053E-2 > 3.170118850928124E-3 > 8.044437174570601E-4 > 1.8014780635612255E-4 > 3.5602089382521095E-5 > 6.209193418600392E-6 > 9.556702904028434E-7 > 1.298058232038892E-7 > 5.719830960939378 > 1.555942203124595E-8 > 7.020312317593605 > 1.645909454271805E-9 > 9.316131558632966 > 1.1967973466569745E1 > 1.4064276184770952E1 > 1.4834089712025591E1 > 1.4093004727906216E1 > 0.0 > 1.2464270574474854E1 > 0.0 > 1.12518439596871E1 > 0.0 > 1.2043774635092683E1 > 0.0 > 0.0 > 0.0 > 0.0 > 1.53649663431115E-10 > 1.2658157085640694E-11 > 9.202854224254402E-13 > 5.904563517140822E-14 > 3.3432299526432888E-15 > 1.67054390266232E-16 > 7.366526106531346E-18 > 2.8666902229696003E-19 > 1.6206913405644173E1 > 9.844915488887919E-21 > 2.4392153108237967E1 > 2.9837086529715335E-22 > 3.6162094916157656E1 > 4.9919021255310426E1 > 6.3267213870341884E1 > 7.368985879835738E1 > 7.919865698903486E1 > 7.87169838615958E1 > 7.225103691914995E1 > 6.097023027578234E1 > 4.710364106195545E1 > 3.3483830253338844E1 > 2.2852911621173668E1 > 1.7312677779714207E1 > 1.8121563141179585E1 > 2.5596143315949746E1 > 3.876710458436714E1 > 5.492111420497043E1 > 6.973571647550487E1 > 7.860432921277481E1 > 7.87926277450822E1 > 7.10986987137335E1 > 5.97544259359351E1 > 5.046366401010214E1 > 4.7681600618596846E1 > 5.2555579941799344E1 > 6.243838781641819E1 > 7.214556449551417E1 > 7.641743866365233E1 > 7.24052304232811E1 > 6.082541656955563E1 > 4.516607425083622E1 > 2.9618909886058137E1 > 1.7168123571727453E1 > 8.87082936009042 > 4.332911703849808 > 2.6868995426664397 > 3.3916931008053126 > 6.544833659239992 > 1.2679742969098788E1 > 2.2153101103883625E1 > 3.441167193957165E1 > 4.768822716289896E1 > 5.967118200241403E1 > 6.907334747162405E1 > 7.704440864746135E1 > 8.69589224110145E1 > 1.02037108596276E2 > 1.221176080469776E2 > 1.4213284991123624E2 > 1.540211450175544E2 > 4.711301486400577 > 1.512179409767989E2 > 6.122840712377621 > 1.3262588757653515E2 > 8.41000385085655 > 1.0321605706435194E2 > 1.0959386713238821E1 > 7.106215047835505E1 > 1.2939849553784681E1 > 4.322338155144654E1 > 1.3648353110941793E1 > 2.321664740468339E1 > 1.2898468798636385E1 > 1.1026765492094437E1 > 1.1205312170950252E1 > 4.6986458395445965 > 9.653127337757917 > 2.0325337847491673 > 9.534426268796796 > 7.848012926289323E-4 > 1.0000000000000163E-3 > 1.3384442516798342E-1 > 3.582847637889892 > 1.5769852433483695 > 1.1935830351336767E1 > 0.0 > 2.9335226388597127 > 1.738910267163411E1 > 0.0 > 6.678488716874047 > 2.564710458342828E1 > 0.0 > 1.4025769432373778E1 > 3.5657280590197736E1 > 0.0 > 2.6121203233259795E1 > 4.5785721066899015E1 > 0.0 > 4.295332867549907E1 > 5.421554785125669E1 > 0.0 > 6.233578428533382E1 > 5.934125449106201E1 > 0.0 > 7.983507629773965E1 > 6.006501471847855E1 > 9.023261056803084E1 > 5.6050567387999635E1 > 9.000083155118904E1 > 4.7945031712319654E1 > 0.0 > 0.0 > 0.0 > 7.922143748306863E1 > 3.738375141710447E1 > 0.0 > 6.15392372225923E1 > 2.659566760745736E1 > 0.0 > 4.218661630691083E1 > 1.7738561863146135E1 > 0.0 > 2.5521751211861204E1 > 1.235411386146635E1 > 0.0 > 1.3625719438409957E1 > 1.1190923804463925E1 > 0.0 > 6.4198016122558235 > 1.4255816059029277E1 > 0.0 > 2.669297418038704 > 2.079261042873503E1 > 0.0 > 9.7945732594922E-1 > 2.9153912546279802E1 > 3.171664674944556E-1 > 3.690839297432336E1 > 9.063630769592158E-2 > 4.152131355083529E1 > 0.0 > 0.0 > 0.0 > 4.1450547154629E1 > 0.0 > 3.697881974299955E1 > 0.0 > 3.013776403527345E1 > 0.0 > 2.370376793330865E1 > 0.0 > 1.9879736110992397E1 > 0.0 > 1.938883498908621E1 > 0.0 > 2.1346579311221472E1 > 0.0 > 2.384904647271168E1 > 2.4945138840580714E1 > 2.3531422640849065E1 > 0.0 > 0.0 > 0.0 > 1.9738238105168676E1 > 0.0 > 1.4649366045402664E1 > 0.0 > 9.606101744866727 > 0.0 > 5.572147777153831 > 0.0 > 2.8955860909368387 > 0.0 > 1.467550701095165 > 0.0 > 1.0514857927484587 > 0.0 > 1.5578488308789966 > 3.149680990881272 > 6.146090309178205 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 1.0741719845107598E1 > 0.0 > 1.6660772425963906E1 > 0.0 > 2.3004057600569805E1 > 0.0 > 2.855506703331979E1 > 0.0 > 3.252294533866796E1 > 0.0 > 3.524144978714073E1 > 0.0 > 3.81495717587251E1 > 0.0 > 4.2796053679010875E1 > 4.94341698147534E1 > 5.630188765140665E1 > 0.0 > 0.0 > 0.0 > 6.0326719037032E1 > 0.0 > 5.891125435004888E1 > 0.0 > 5.154140754731062E1 > 0.0 > 4.006781967503217E1 > 0.0 > 2.757220674466066E1 > 0.0 > 1.6766855814593033E1 > 0.0 > 9.004496031992398 > 0.0 > 4.27391492730668 > 1.8110536931452177 > 7.490106634998228E-1 > 0.0 > 0.0 > 0.0 > 4.9092918406872355E-1 > 0.0 > 8.105184209624414E-1 > 0.0 > 1.8072301612945274 > 0.0 > 3.7864592729621633 > 0.0 > 7.0499479034735195 > 0.0 > 1.1592403729024246E1 > 0.0 > 1.6823192903622797E1 > 0.0 > 2.15456780205246E1 > 2.4351486794015063E1 > 2.428868667513716E1 > 0.0 > 0.0 > 0.0 > 2.137941311062936E1 > 0.0 > 1.660736453266816E1 > 0.0 > 1.1384628156569596E1 > 0.0 > 6.887318614276782 > 0.0 > 3.677008981524909 > 0.0 > 1.7324168506344704 > 0.0 > 7.203163957356458E-1 > 0.0 > 2.643062259719043E-1 > 8.558638419924097E-2 > 2.445767427237507E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInConjEnvironment 197 3.7186828134320703E-11 4.5417889955946463E-10 4.8952848024554575E-9 4.656313003542916E-8 3.908585010290446E-7 2.895410537730213E-6 1.89284011783421E-5 1.0920207892205515E-4 5.559824377102483E-4 2.4980690190942885E-3 9.905148389714284E-3 3.4660173454192054E-2 1.0703200728528973E-1 2.916821158379949E-1 7.014861904699753E-1 1.4888181101476294 2.7885430455253473 4.609207455371236 6.723390734748873 8.654931597231553 9.832232088571695 9.857205214860937 8.721048230953325 6.809213733497745 4.691808483941452 2.853081101822228 1.5316678196382507 7.282249351025758E-1 3.1568357878274056E-1 1.5587466157559285E-1 1.7179124834672857E-1 3.772150408881503E-1 8.793195598980553E-1 1.8500604978709432 3.4443035267384667 5.663776074033756 8.23068943296516 1.0588587755091876E1 1.2105937304080276E1 1.2404919593343932E1 1.1593725828390717E1 1.0207344985436297E1 8.87534785778573 7.954013463627279 7.382626803586 6.834857170463315 6.011551471545646 4.847170058091284 3.512074594237615 2.2649099443586844 1.2964875447814284 6.660482269670926E-1 3.345237168165501E-1 2.3883471915404864E-1 3.5245219733628497E-1 7.059663025406924E-1 1.3617290347912534 2.3482138930506613 3.5805886034398013 4.82186356524015 5.7393267553642335 6.055606350992626 5.712145652319594 4.931745625642819 4.127264636236207 3.7060189627070264 3.8775028417669333 4.5567111202702595 5.403194888660086 5.980301463430911 5.963617100151521 5.2905399813100935 4.167814844493328 2.9456353382611886 1.95443797535859 1.4050983486581985 1.3794798204543945 1.865572676831569 2.782798006093942 3.98612974373036 5.273943244414397 6.418297465178928 7.207974475442738 7.4860272349936965 7.180343091619394 6.332611803721025 5.1110028162304 3.777991539122246 2.6100198273737165 1.807053868127148 1.4386786114423271 1.4429752750979472 1.66424127519659 1.9111250732173153 2.0224143911989736 1.9226444006624843 1.6425041554183968 1.291048110537804 9.954702050149614E-1 8.434773053652946E-1 8.568306859201557E-1 1.0027248562149813 1.230319144841645 1.508709435982298 1.8400161487346305 2.233731830385228 2.658620477996892 3.0158699757838217 3.1694385840664445 3.022275060958881 2.5817055745491317 1.961504924678469 1.3204680444265866 7.860779848620019E-1 4.133948296041695E-1 1.9195707025358194E-1 7.868113361666151E-2 2.8464783117119103E-2 9.088398470974259E-3 2.5609119909546715E-3 6.368285205782672E-4 1.3975496931136502E-4 2.7066186743076675E-5 4.625950928348525E-6 6.977319888861974E-7 9.287304341101454E-8 1.0909479526637968E-8 1.1309193561594865E-9 1.034599976708459E-10 8.35269257982053E-12 5.951051783338132E-13 3.741744731299981E-14 2.0761932514876143E-15 1.0166573063482308E-16 4.393337712792318E-18 1.6754357646228794E-19 5.638637381370247E-21 1.6746873558898078E-22 4.389413624727892E-24 1.0152955067221835E-25 2.0724860301060005E-27 3.7333950750374813E-29 5.935119661651093E-31 8.326609534950166E-33 1.0309084758914822E-34 1.1263807298171681E-36 1.0860842214535636E-38 9.241766415021672E-41 6.940003054035753E-43 4.599149493610098E-45 2.689729350126657E-47 1.3882025198433255E-49 6.322811952375115E-52 2.5414460423339068E-54 9.01497885467247E-57 2.822030621913606E-59 7.796001650203643E-62 1.9006200813164904E-64 4.089139207102848E-67 7.763931022971388E-70 1.3009021514052297E-72 1.9236266549622348E-75 2.5102104399629364E-78 2.8907641986043956E-81 2.9378417221152123E-84 2.6348585883881004E-87 2.0854482633652596E-90 1.456648343610235E-93 8.978901541172287E-97 4.884328780384923E-100 2.34476736908933E-103 9.933626438171394E-107 3.7138903481587615E-110 1.2253594970550045E-113 3.567887531072269E-117 9.167944623678395E-121 2.0789593505719782E-124 4.16038196339191E-128 7.347398628323997E-132 1.1451099586232278E-135 1.5749761119973592E-139 1.9116744752660843E-143 2.0477036415557438E-147 1.9356795174486146E-151 1.614778644801969E-155 1.18879160857481E-159 7.723455616348464E-164 4.428236122719756E-168 2.2405935231936244E-172 1.0004803723524618E-176 3.9424596805189264E-181 1.3710053162609006E-185 4.2075008071110783E-190 1.1395213536143396E-194 2.7235410069743714E-199 5.744583680643771E-204 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.643E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsChiral 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3847590466042647E-1 > 0.0 > 1.4013947087376244E-1 > 0.0 > 1.6189150020817084E-1 > 0.0 > 1.636891426159846E-1 > 0.0 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.6235408993717813 > 4.3735407206445265 > 5.7540820017843535 > 7.366847535217086 > 8.646348777166079 > 9.113997134421648 > 8.651525174077168 > 7.635053561879853 > 6.854796640775047 > 7.270092788933639 > joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum 13 4.311203554281301 4.170482016225992 4.149255516554644 4.123362400512138 4.018977202134499 3.903188215597471 3.851261761756895 3.833315839368168 3.6965536810723565 1.9952408652631475 1.9784510594446554 1.9727872940564875 9.959205937322574E-1 > 9.700572035377418 > 1.4527698195785865E1 > 2.147406588612606E1 > 2.9566517679792142E1 > 3.736307537880704E1 > 4.336981839097487E1 > 4.6436210774095215E1 > 4.5976669193469796E1 > 4.204863010383309E1 > 3.537073873066345E1 > 2.7243460216565364E1 > 1.9280054600721005E1 > 1.3008249117864308E1 > 9.557470146092202 > 9.554638682321297 > 1.3103058853266642E1 > 1.964532114395059E1 > 2.7756415911346032E1 > 3.521882909511419E1 > 3.9687106856588166E1 > 2.2481562447542788E-3 > 5.003585872102249E-4 > 9.8276440284501E-5 > 1.7034550189250374E-5 > 2.6057042189587864E-6 > 3.517489059057351E-7 > 4.1903817293997315E-8 > 4.405422980063138E-9 > joelib2.feature.types.atomlabel.AtomInRing 7.950694444444446E-1 > 4.087284152470355E-10 > 3.3465340102992245E-11 > 3.976857352380303E1 > 8.256004141004651E-4 > 3.585449825277237E1 > 9.331228623930408E-3 > 3.0066461246929734E1 > 5.1492652665977225E-2 > 2.5267218548545234E1 > 2.3695272532539175E1 > 2.5938114999140637E1 > 3.069571588259547E1 > 3.5409924154933805E1 > 3.7484127157193754E1 > 3.5508636132315495E1 > joelib2.feature.types.atomlabel.AtomValence 7 1.2E2 1.32E2 1.56E2 1.46E2 1.06E2 6.0E1 1.6E1 > 2.9827566153626574E1 > 2.2148020183058627E1 > 1.452427597086049E1 > 8.419720597485963 > 4.354161817122681 > 2.138612155228335 > 1.3576574720540542 > 1.7650601623575684 > 3.4377898989834907 > 6.669530783624022 > 0.0 > 3.064931745375067E-203 > 1.453095895479686E-198 > 1.1651379725680323E1 > 6.079683001848984E-194 > 1.8086511498983327E1 > 0.0 > 2.2448161895741948E-189 > 2.50254038164936E1 > 0.0 > 7.314654659826641E-185 > 3.1208499940754784E1 > 0.0 > 2.103391230994517E-180 > 3.58827995653783E1 > 0.0 > 3.955097287962485E1 > 0.0 > 4.3897844430169336E1 > 0.0 > 5.061127025458659E1 > 0.0 > 5.975773607227465E1 > 6.898940798342252E1 > 0.0 > 3.266165399352252E-203 > 1.548448535339716E-198 > 6.478412064544479E-194 > 2.3919580101268624E-189 > 7.79384430082126E-185 > 2.2411095709773608E-180 > 5.337765396266625E-176 > 1.1953968184813571E-171 > 2.362533091114135E-167 > 4.1205661987232665E-163 > 0.0 > 6.342333603532258E-159 > 0.0 > 8.614983680835394E-155 > 7.444825824190967E1 > 0.0 > 1.0326972656630293E-150 > 7.294905811716119E1 > 0.0 > 1.092458092162412E-146 > 6.3922740141255275E1 > 0.0 > 1.0198815508416944E-142 > 4.972804542909986E1 > 0.0 > 8.402487522879213E-139 > 3.423077869830872E1 > 0.0 > 2.0819246472307565E1 > 0.0 > 1.1182424526153081E1 > 0.0 > 5.311464261353857 > 0.0 > 2.2649487805405286 > 9.854892029490546E-1 > 5.6870578472326576E-176 > 1.273577541428487E-171 > 2.5169600882224607E-167 > 4.389756762924614E-163 > 6.756437675076551E-159 > 9.177159588767436E-155 > 1.1000488817096048E-150 > 1.1636674177600128E-146 > 1.0863229524971255E-142 > 8.949571203218065E-139 > 6.109127760667831E-135 > 3.919798387643168E-131 > 2.219532164712843E-127 > 1.1091041926819524E-123 > 0.0 > 4.890986249678352E-120 > 0.0 > 1.9034160521786388E-116 > 7.796187282239687E-1 > 0.0 > 6.537086084771398E-113 > 1.4673526002641284 > 0.0 > 1.981289196681592E-109 > 3.3469475595183913 > 0.0 > 5.299375940959012E-106 > 7.030629140894436 > 0.0 > 1.2508774943738162E-102 > 1.3094090953674147E1 > 0.0 > 2.153202693066611E1 > 0.0 > 3.124859535109471E1 > 0.0 > 4.002134694279782E1 > 0.0 > 4.523414146189666E1 > 4.511845538651705E1 > 6.506668640626195E-135 > 4.174729528915164E-131 > 2.3638025017185755E-127 > 1.1811558977639836E-123 > 5.208545332844422E-120 > 2.026930532714345E-116 > 6.961045488776225E-113 > 2.1097124683116345E-109 > 5.642677871592832E-106 > 1.3318657083389776E-102 > 2.60566163606536E-99 > 4.789988266519222E-96 > 7.770770292935391E-93 > 1.1125175833683876E-89 > 0.0 > 1.4056036851596405E-86 > 0.0 > 1.567227636201197E-83 > 3.9715066215413074E1 > 0.0 > 1.5421068503465458E-80 > 3.0851021771667185E1 > 0.0 > 1.3390908493672112E-77 > 2.1149349146316762E1 > 0.0 > 1.0261688071210949E-74 > 1.2794922356766307E1 > 0.0 > 6.939701121851573E-72 > 6.831113418321403 > 0.0 > 3.2185371819407798 > 0.0 > 1.3382546421787085 > 0.0 > 4.9105730924086216E-1 > 0.0 > 1.5901525657333196E-1 > 4.5442121878437575E-2 > 2.7742705211819425E-99 > 5.09976739325208E-96 > 8.273039906247197E-93 > 1.1843854440364198E-89 > 1.4963534667425865E-86 > 1.6683551937966184E-83 > 1.6415572440837991E-80 > 1.425399942568338E-77 > 1.0922715771391344E-74 > 7.386483280431403E-72 > 4.1416740337941695E-69 > 2.1813444766949954E-66 > 1.0138781990485602E-63 > 4.158727897847789E-61 > 0.0 > 1.5053878886102513E-58 > 0.0 > 4.808941792534721E-56 > 0.0 > 1.3557006803561496E-53 > 0.0 > 3.3728055081989915E-51 > 0.0 > 7.405117836213141E-49 > 0.0 > 1.434781736692679E-46 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsNitrogen 5.450694444444446E-1 > 4.4081665657954895E-69 > 2.3216217521240729E-66 > 1.0790414373710549E-63 > 4.4258630576420285E-61 > 1.6020313562105393E-58 > 5.11749283129404E-56 > 1.4426356643598013E-53 > 3.588965443242692E-51 > 7.87943504381194E-49 > 1.5266309871530476E-46 > 2.4533126428263823E-44 > 3.7019721292107703E-42 > 4.929769158861414E-40 > 5.793395972299336E-38 > 0.0 > 6.008319703629467E-36 > 0.0 > 5.499029440034197E-34 > 0.0 > 4.4415263900796944E-32 > 0.0 > 3.165859520299609E-30 > 0.0 > 1.9914262326301072E-28 > 0.0 > 1.1054777307735233E-26 > 0.0 > 0.0 > 0.0 > 0.0 > 2.6102749627681363E-44 > 3.938688480400399E-42 > 5.244815298804031E-40 > 6.163422724525306E-38 > 6.391854825968483E-36 > 5.849854181117836E-34 > 4.724723189983668E-32 > 3.3676030082983784E-30 > 2.1182567500241964E-28 > 1.1758434381969683E-26 > 5.415629732782273E-25 > 2.3413218619038315E-23 > 8.932776492357332E-22 > 3.007634139086861E-20 > 0.0 > 8.936690857574201E-19 > 0.0 > 2.3433742583670686E-17 > 0.0 > 5.422752286830519E-16 > 0.0 > 1.107416700906867E-14 > 0.0 > 1.9957933140908195E-13 > 0.0 > 3.174192426322204E-12 > 0.0 > 0.0 > 0.0 > 0.0 > 5.760147328190166E-25 > 2.490180763973949E-23 > 9.500388103074157E-22 > 3.198637401265884E-20 > 9.503900172490521E-19 > 2.4920222276293262E-17 > 5.7665378738258695E-16 > 1.177583136088099E-14 > 2.1221750253432744E-13 > joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount 7 2.6E1 6.0 4.0 2.0 6.0 1.2E1 6.0 > 3.3750795678437495E-12 > 4.455168497498601E-11 > 5.518336969013387E-10 > 6.032057978171691E-9 > 5.818834741077656E-8 > 0.0 > 4.953587036860867E-7 > 0.0 > 3.7214903704290445E-6 > 0.0 > 2.4673312584057328E-5 > 0.0 > 1.443616199470771E-4 > 0.0 > 7.454015362409976E-4 > 0.0 > 3.3965977265019874E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 4.7369634240099773E-11 > 5.867177863875014E-10 > 6.413154461996233E-9 > 6.186249070432552E-8 > 5.266188764715056E-7 > 3.956205920099646E-6 > 2.6228596478676083E-5 > 1.5345654290157054E-4 > 7.923388548361407E-4 > 3.6103860780350512E-3 > 1.3658886994179623E-2 > 4.847390281063336E-2 > 1.5182046017412676E-1 > 4.1966084888938665E-1 > 0.0 > 1.0238694221789688 > 0.0 > 2.205120730799118 > 13 Car Car Car Car Car Car Cac O3 C2 O2 C3 Oco2 Oco2 > 0.0 > 4.193610266031385 > 0.0 > 7.046300938264455 > 0.0 > 1.0472325580365625E1 > 0.0 > 1.3797302029437457E1 > 0.0 > 0.0 > 0.0 > 0.0 > 1.4518354146126719E-2 > 5.1524040354257526E-2 > 1.6137883624394544E-1 > 4.461263304578038E-1 > 1.0886898205778737 > 2.345876816065133 > 4.465783844392288 > 7.518791194224406 > 1.1219365419423694E1 > 1.4897614767388223E1 > 1.6183126086562545E1 > 1.7033378041980885E1 > 1.631559582939791E1 > 1.4542268411516325E1 > 0.0 > 1.2416470371206536E1 > 0.0 > 1.0428515721354568E1 > 0.0 > 8.707859529728555 > 0.0 > 7.1834243066947225 > 0.0 > 5.848606736345003 > 0.0 > 4.891739946923515 > 0.0 > 0.0 > 0.0 > 0.0 > 1.7737326959500763E1 > 1.9192411638965964E1 > 1.9284311280711904E1 > 1.8515029444450754E1 > 1.744435555193325E1 > 1.6291556643912998E1 > 1.4902128983497638E1 > 1.3076895664938585E1 > 1.0941432442249681E1 > 9.03452736511839 > 0 > 9.99401155755095E-1 > 1.751934258516733 > 1.893481252102945 > 1.9803831711376056 > 2.0721517476876 > 2.2370471289433125 > 2.8511225469931523 > 3.0256828540424574 > 3.0390826676131795 > 3.204745033197864 > joelib2.feature.types.atomlabel.AtomMass 197 7.859248913615452E-9 9.599170362399122E-8 1.0346645010138106E-6 9.841891931068187E-6 8.261726784512897E-5 6.120350009901845E-4 4.001242595086162E-3 2.3084831095441533E-2 1.1753621818862248E-1 5.281167209797136E-1 2.094118806674904 7.328007577336659 2.2629955297788307E1 6.167294340868709E1 1.4832653444269778E2 3.1481558006711344E2 5.896669384277926E2 9.746990283822444E2 1.4218293721419022E3 1.8303646678343086E3 2.0794139831169186E3 2.084766851245857E3 1.8445364734075263E3 1.4402253713793484E3 9.924058855397138E2 6.03510303973263E2 3.240505542656897E2 1.5428269348216241E2 6.77036439019737E1 3.618100592529507E1 4.6180650170665444E1 1.0644736886336204E2 2.497183532653821E2 5.257567923018904E2 9.788224760841915E2 1.6092663428474816E3 2.3374809010654394E3 3.003691710756437E3 3.4252323149943763E3 3.489789376524784E3 3.2225078753670077E3 2.772215511633212E3 2.32129236622899E3 1.983821214163829E3 1.7624099010845632E3 1.583142681304222E3 1.3691701171656114E3 1.0948276539841515E3 7.902290587209046E2 5.087818314618754E2 2.91221449675218E2 1.5030556348141744E2 7.784232041712903E1 6.154331914928337E1 9.909093914686828E1 2.0279662730984492E2 3.9246018846917906E2 6.770776449261888E2 1.03247757620703E3 1.390435308244582E3 1.655112797080246E3 1.7467308978917893E3 1.6488194046694534E3 1.4263393585241452E3 1.1993054162065528E3 1.0860337666410169E3 1.1470162718907914E3 1.3563398585825644E3 1.612839044229523E3 1.7869545479699118E3 1.7825367757052288E3 1.5813653752397927E3 1.2453683757534002E3 8.789415406191886E2 5.800183694965217E2 4.1001328886059304E2 3.907932605341443E2 5.151503067677197E2 7.54711640722555E2 1.0622232462651039E3 1.376051225622346E3 1.6323894533353055E3 1.7807157696881752E3 1.794048452110486E3 1.6714984962243389E3 1.4368244269367842E3 1.1348524065120755E3 8.228355477470055E2 5.555400004913545E2 3.696405179904364E2 2.753227869300597E2 2.578536066615087E2 2.860559041729768E2 3.2362518027112264E2 3.407258962272696E2 3.231189003949131E2 2.7510299538018114E2 2.1445132074336595E2 1.6215817132080312E2 1.3291094563345166E2 1.3098504266231984E2 1.5243263878601493E2 1.9111097918075808E2 2.4436108559030606E2 3.140147768016974E2 4.008606766368609E2 4.960050084476884E2 5.770958071391842E2 6.155029578631805E2 5.916612288558604E2 5.075465738780198E2 3.864542054070988E2 2.6044310979637197E2 1.5512788738286898E2 8.16033801428821E1 3.7897030185626335E1 1.5534557376475451E1 5.620149373557424 1.7944494470350971 5.056365642961931E-1 1.2573734587849927E-1 2.7593450309590282E-2 5.343948755825925E-3 9.133399206960153E-4 1.377577793244285E-4 1.8336362724929088E-5 2.1538900414508257E-6 2.2327859985302364E-7 2.042602621019388E-8 1.6490501807981679E-9 1.174889586234924E-10 7.38709068985158E-12 4.0988591919476755E-13 2.0070849714769014E-14 8.673246905903949E-16 3.307583764150506E-17 1.1131487008001254E-18 3.306044589653668E-20 8.665176642191354E-22 2.0042843002493585E-23 4.091234938442029E-25 7.369918835148294E-27 1.171612997964456E-28 1.643685968931E-30 2.0350107383576574E-32 2.22345197406878E-34 2.1438874987536452E-36 1.8242712805483395E-38 1.3699037072228162E-40 9.07828581004977E-43 5.309221599176271E-45 2.740129222159345E-47 1.2480282804194018E-49 5.016386605785823E-52 1.77938843328325E-54 5.570109301609197E-57 1.5387563643443956E-59 3.7513639245592658E-62 8.07089549109001E-65 1.5323834060360735E-67 2.5675939739577875E-70 3.796631491245152E-73 4.954316349146275E-76 5.70534897083212E-79 5.798209233962928E-82 5.200184394650105E-85 4.1158239946794846E-88 2.8748026491516155E-91 1.7720357065741846E-94 9.639401982507884E-98 4.62744115931406E-101 1.960400972621377E-104 7.329293345128396E-108 2.4182015182596332E-111 7.0410279052680695E-115 1.8092260496396876E-118 4.102634137971138E-122 8.210052558513562E-126 1.4499141087339906E-129 2.2597053041964156E-133 3.1079535884945146E-137 3.7723365821134836E-141 4.0407272476223115E-145 3.8196346801467564E-149 3.186378111700124E-153 2.3457729987037645E-157 1.5240101045379665E-161 8.737816110089079E-166 4.421108216532768E-170 1.9741156013879874E-174 7.779061531826936E-179 2.7051728706169348E-183 8.301871953325336E-188 2.2483826662900383E-192 5.373751965484084E-197 1.1334391150377568E-201 0.0 > 13 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > joelib2.feature.types.atomlabel.AtomENAllredRochow 13 3.5576947141836666 3.5521713524150003 3.507176296389558 3.499161821626497 2.805329880123952 2.6618741154972185 2.6453295907162286 2.5839580839574814 2.4588653294470038 2.3645639307260375 2.347213377713061 2.3240304223050585 2.192631084899241 > joelib2.feature.types.atomlabel.AtomIsNegative 13 1.012720886385729 3.241846935130252E-1 3.1834483432029204E-1 2.576826645784734E-1 2.568353368002547E-1 2.3014674005794422E-1 2.1928283771095186E-1 1.6344122633003813E-1 1.6149763253587515E-1 1.369655455344431E-1 1.3384442516798342E-1 1.0000000000000163E-3 7.848012926289323E-4 > joelib2.feature.types.atomlabel.AtomIsUnsaturated 7 1.4E1 1.2E1 1.4E1 1.0E1 4.0 2.0 0.0 > 9.959205937322574E-1 > 1.9727872940564875 > 1.9784510594446554 > 8.234341199989802E-4 > 4.792246309734788E-3 > 2.4612889076863865E-2 > 1.1155762172615508E-1 > 4.462200591256701E-1 > 1.5751144711277785 > 4.906686869114199 > 1.3488937893230965E1 > 3.2725052840481325E1 > 7.006419678701144E1 > 1.323808388010646E2 > 2.2073301697665332E2 > 3.2480496532118593E2 > 4.2178507685263537E2 > 4.8336249528356484E2 > 4.888412879382464E2 > 4.362907437193419E2 > 3.4363493442602686E2 > 2.388536087336986E2 > 1.4651412376863348E2 > 7.931225480447812E1 > 3.788898447873685E1 > 1.5972529246356375E1 > 5.935687354822951 > 1.906065010628884 > 3.171865822479555E-1 > -1.0582065262608373 > joelib2.feature.types.atomlabel.AtomHeteroValence 7 7.8E1 8.2E1 1.12E2 9.0E1 6.6E1 3.6E1 1.6E1 > -5.111233714584531 > -1.9407081270662736E1 > -6.465881741228254E1 > joelib2.feature.types.CharacteristicPolynomialCoefficients 7 7.1284E4 1.4396E4 -2.2842E4 -3.7912E4 0.0 1.0716E4 0.0 > -1.900544530459589E2 > -4.929860732879529E2 > -1.1285065346415538E3 > -2.279747121468856E3 > -4.0642691650399256E3 > -6.394276884099272E3 > -8.877968577064761E3 > -1.087799762242171E4 > -1.1762442484981255E4 > -1.1224301191230703E4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -9.45223929758947E3 > 0.0 > -7.024675074950674E3 > 0.0 > -4.607361520039738E3 > -2.6677542568530725E3 > -1.366680265051903E3 > -6.292963715328141E2 > -2.885014214800463E2 > -1.983117322486679E2 > -2.7929022513014417E2 > -5.088237341101242E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -8.836758510655138E2 > 0.0 > -1.381111781540866E3 > 0.0 > -1.9452625599349421E3 > -2.5191262833565484E3 > -3.113082037971686E3 > -3.8558131729467877E3 > -4.954910038640604E3 > -6.543417566694095E3 > -8.49204101624936E3 > -1.0341175419390633E4 > 0.0 > 0.0 > atom label versionID 695821252 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 1 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > -1.1459509588912773E4 > 0.0 > -1.1368396632917194E4 > 0.0 > -1.0017478868981367E4 > -7.812372892989975E3 > -5.383608205367118E3 > -3.275761691026968E3 > -1.7590882250539548E3 > -8.322015294148794E2 > -3.414433140018513E2 > -1.0264766443425937E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.850486317752676E1 > 0.0 > 2.0614635070026782E2 > 0.0 > 5.190504321628243E2 > atom label versionID -1028165330 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 1 1 1 0 0 > 1.1017456579944396E3 > 2.054104794040445E3 > 3.3780102913860233E3 > 4.902184152562207E3 > 6.278111652626496E3 > 7.095473470963357E3 > 7.076962405878911E3 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 > 0.0 > 6.229104021870375E3 > 0.0 > 4.838574893368274E3 > 0.0 > 3.316824873400636E3 > 2.0065075829585471E3 > 0.0 > 1.0712041804153487E3 > 0.0 > 5.0468093864986724E2 > 0.0 > 2.09833456748679E2 > 0.0 > 7.699202776708428E1 > 0.0 > 2.4930441551398463E1 > 0.0 > 7.124056790088725 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID 1168805983 32-bit integer int 13 2 2 3 2 2 2 1 2 1 1 1 1 1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomPartialCharge 7 1.9710046785352529 -6.136612034785573E-1 5.87213298181563E-1 -3.8136084184826335E-1 8.728190215029864E-1 -7.293561494188716E-1 2.7884353579351684E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 0.0 > 9.999999999999807E-4 > 0.0 > 1.000000000000013E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.782171304978676E-79 > 0.0 > 2.2210213918521378E-76 > 1.5647134140902548E-73 > 9.728145549386918E-71 > 5.33750756478184E-68 > 2.5844024086997273E-65 > 1.104320058205512E-62 > 4.16430925027144E-60 > 1.3858115498426348E-57 > 4.069851558372476E-55 > joelib2.feature.types.atomlabel.AtomMass 13 1.60160287964956E1 1.6011893083832703E1 1.6000054402619114E1 1.599813060799105E1 1.2319712264843627E1 1.2177015532244546E1 1.2158379768942451E1 1.2114138424207868E1 1.1999626771302086E1 1.1894309123652894E1 1.1860384615717878E1 1.1839972627427988E1 1.1705349479379459E1 > atom label versionID 1485850274 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 1 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0547903594302858E-52 > 0.0 > 2.4124977892977256E-50 > 4.869460935266719E-48 > 8.673772717020935E-46 > 1.363478768090071E-43 > 1.8914806855780268E-41 > 2.3156271459568563E-39 > 2.501776697932903E-37 > 2.385292506566211E-35 > 2.0070025965807868E-33 > 5.858421839918689 > 7.189919373932527 > 9.540829133268018 > 1.2256431507645916E1 > 1.440317318310674E1 > 1.5191496052411551E1 > 1.4432515533348631E1 > 1.2764458276710528E1 > 1.1522638996941916E1 > 1.2333281090789296E1 > 1.4902784267828983E-31 > 9.765625930790149E-30 > 5.647366127355401E-28 > 2.882073115572236E-26 > 1.2980075951719298E-24 > 5.1589659672362864E-23 > 1.8095112266387012E-21 > 5.601096959268742E-20 > 1.5300234576408829E-18 > 3.688385259056766E-17 > 1.6596054853837984E1 > 2.4977421711866285E1 > 3.7029368797766686E1 > 5.111569040612193E1 > 6.478307699411026E1 > 7.545436215435966E1 > 8.109378374665764E1 > 8.059929135132627E1 > 7.397763065517756E1 > 6.2426460931344494E1 > 7.84671097013419E-16 > joelib2.feature.types.atomlabel.AtomInAromaticSystem 7 1.2E1 1.2E1 1.2E1 6.0 0.0 0.0 0.0 > 1.4731678215793208E-14 > 2.440787565555407E-13 > 3.5687894856053786E-12 > 4.604951605448399E-11 > 5.243755131145667E-10 > 5.2695427582193124E-9 > 4.673224756111017E-8 > 3.657409861689708E-7 > 2.526061204444923E-6 > 4.822821316941002E1 > 3.4283036164595316E1 > 2.3398400870544137E1 > 1.772620113851789E1 > 1.855491071132714E1 > 2.620869846883982E1 > 3.9695104593011045E1 > 5.623589910824292E1 > 7.140519120286848E1 > 8.048615166164436E1 > 1.5396694360757778E-5 > 8.281799954953599E-5 > 3.931299836908304E-4 > 1.646884162289492E-3 > 6.088471410879278E-3 > 1.986453354856315E-2 > 5.7198974243174425E-2 > 1.4536896801865512E-1 > 3.2614116148627537E-1 > 6.461960733596551E-1 > 8.067903695640081E1 > 7.28011052536595E1 > 6.1185650518885524E1 > 5.16731927970276E1 > 4.8825650300676074E1 > 5.3817778767069996E1 > 6.39387429911331E1 > 7.387956655481536E1 > 7.825426467070967E1 > 7.414566513819238E1 > joelib2.feature.types.atomlabel.AtomHybridisation 13 3.012709028600109 2.3278334747988914 2.2440976486500746 2.2268605773721712 2.1594963149695574 2.138389742435702 1.9992625536269373 1.999 1.8599226288895245 1.8378564810526774 1.7621024697658403 1.7528461175178072 1.6796229623207088 > 1.1317290564110563 > 1.755611669410733 > 2.4232451494542895 > 3.0055179043360716 > 3.417254386333094 > 3.691167519400617 > 3.9767974028606394 > 4.437344224662844 > 5.103266360126112 > 5.79652698512311 > 6.228751622891377E1 > joelib2.feature.types.atomlabel.AtomIsOxygen 7.117361111111112E-1 > 4.625176352465879E1 > 3.0330881761607234E1 > 1.758080815178935E1 > 9.084070574101458 > 4.437086632231609 > 2.751548655252604 > 3.4733795715499087 > 6.702510117475378 > 1.298523241911226E1 > 6.202366911292462 > 6.053212769405957 > 5.294832574561337 > 4.116028054523488 > 2.8325455150458327 > 1.7226757240097623 > 9.254257213412206E-1 > 4.4011254955932505E-1 > 1.8974118106581525E-1 > 8.956426593276656E-2 > 2.2686819450774397E1 > 3.524067877600525E1 > 4.883692677611858E1 > 6.110811833553059E1 > 7.073576029057378E1 > 7.889684325551721E1 > 8.904687810018439E1 > 1.0448364481183236E2 > 1.2504247996491821E2 > 1.4553494634652645E2 > joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume 13 2.1708260664458225 2.071818959616573 2.0471431504369946 2.006242028916409 1.9568558898324844 1.8796565251965063 1.7245183161796769 1.6993569185672366 1.6141782654539296 1.6042711436770176 1.5374983929745605 1.462922191126895 1.4547124758251402 > 8.910783490455598E-2 > 1.8810203283683086E-1 > 4.365237269205896E-1 > 9.187673493797436E-1 > 1.7115883903206668 > 2.8147682513746073 > 4.085202718559921 > 5.2323803714316055 > 5.914232032454793 > 5.899437722811377 > 1.577066016755326E2 > 1.54835768048346E2 > 1.3579868814847092E2 > 1.0568521305696191E2 > 7.2762091894648E1 > 4.425736153332667E1 > 2.3772030903607167E1 > 1.1290550439789577E1 > 4.811068547812028 > 2.081235680565491 > 6.167921345241612E-3 > 1.3727001756135354E-3 > 2.6960363533209725E-4 > 4.672926938963641E-5 > 7.1476854174404505E-6 > 9.648394706613693E-7 > 5.193212305899856 > 1.1493647817978031E-7 > 4.034360727125659 > 1.2082975690610549E-8 > 2.7658369265526335 > 1.120993540808622E-9 > 1.6733685667627998 > 61 1 1 joelib2.feature.types.atomlabel.AtomType joelib2.feature.types.atomlabel.AtomValence C Car 2.0 3.0 C Car 2.0 1 C C3 1.0 3.0 C Car 3.0 1 C Car 2.0 5.0 O Oco2 1.0 2 C Car 2.0 3.0 C C2 3.0 1 C Car 2.0 3.0 C Cac 3.0 2 C C3 1.0 6.0 O Oco2 1.0 2 C Car 3.0 0.0 C Car 3.0 2 C C3 1.0 2.0 O O2 1.0 1 C Car 3.0 3.0 O Oco2 1.0 2 C C3 1.0 2.0 O O3 2.0 1 C Car 2.0 3.0 C Car 3.0 2 C Car 2.0 3.0 O Oco2 1.0 2 C C3 1.0 1.0 C C2 3.0 1 C Car 3.0 1.0 O O3 2.0 1 O Oco2 1.0 0.0 O Oco2 1.0 2 C C2 3.0 0.0 C C2 3.0 1 C C2 3.0 5.0 O Oco2 1.0 2 C Car 3.0 2.0 O O3 2.0 1 C Cac 3.0 1.0 C Car 3.0 1 C Cac 3.0 1.0 O Oco2 1.0 2 C Car 2.0 1.0 C Car 2.0 3 C Car 2.0 2.0 O O3 2.0 1 C C3 1.0 4.0 C Car 2.0 1 O O2 1.0 0.0 O O2 1.0 1 C Car 3.0 4.0 O O2 1.0 1 C Car 2.0 4.0 O O2 1.0 1 C Cac 3.0 2.0 C Car 3.0 1 C Car 2.0 2.0 C Car 2.0 2 C Car 2.0 4.0 O O3 2.0 1 C C2 3.0 3.0 C Car 3.0 1 C Cac 3.0 5.0 O O2 1.0 1 C Car 3.0 1.0 C Car 3.0 1 C Car 2.0 2.0 C Cac 3.0 1 C Car 2.0 1.0 C Car 3.0 2 C C2 3.0 1.0 O O2 1.0 1 C C3 1.0 4.0 C Car 3.0 1 O Oco2 1.0 4.0 O O3 2.0 2 C C2 3.0 1.0 O O3 2.0 1 C Car 2.0 4.0 C C2 3.0 2 C Car 3.0 2.0 O Oco2 1.0 2 C Car 2.0 4.0 C Cac 3.0 1 C Car 2.0 2.0 C Car 3.0 4 C C3 1.0 5.0 C Car 2.0 2 C Car 2.0 5.0 O O2 1.0 2 C C3 1.0 5.0 C Cac 3.0 1 C Cac 3.0 3.0 O O3 2.0 1 C Car 2.0 4.0 O Oco2 1.0 4 O Oco2 1.0 2.0 O Oco2 1.0 1 O O3 2.0 0.0 O O3 2.0 1 C Car 3.0 3.0 O O2 1.0 1 C Cac 3.0 0.0 C Cac 3.0 1 C Car 2.0 5.0 C C2 3.0 1 O O2 1.0 6.0 O Oco2 1.0 2 C Car 2.0 3.0 O O3 2.0 2 C C3 1.0 6.0 C Car 2.0 1 C C3 1.0 0.0 C C3 1.0 1 O O2 1.0 2.0 O O3 2.0 1 C C2 3.0 4.0 C Cac 3.0 1 C Car 2.0 0.0 C Car 2.0 4 C C2 3.0 2.0 C Car 3.0 1 C Car 2.0 6.0 O O2 1.0 1 > 9.17794627064275E-11 > 8.934491418986071E-1 > 4.2097980097263354E-1 > 1.7505151508120373E-1 > 6.423676811610583E-2 > 2.0802459458117158E-2 > 5.945096098719593E-3 > 1.6149557893158901 > 3.004365468144348 > 6.839847870248934 > 1.4364664867549084E1 > 2.6752356631477273E1 > 4.399118936942183E1 > 6.384197485228281E1 > 8.176409514526557E1 > 9.241286148021305E1 > 9.217548323031338E1 > ? 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 8.113563226875486E1 > 6.302618510656547E1 > 4.3205955115830115E1 > 2.6138423687951338E1 > 1.3954952745520076E1 > 6.574921027028588 > 2.73379474921425 > 1.0031236346395556 > 3.2483006167760886E-1 > 9.282632560833137E-2 > joelib2.feature.types.atomlabel.AtomIsPhosphorus 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > joelib2.feature.types.ElectrogeometricalState 1.6353472222222223 > joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum 7 3.14E2 3.28E2 3.88E2 3.68E2 3.0E2 2.24E2 8.4E1 > 5.0E1 > 1.32E2 > 1.76E2 > 2.16E2 > 2.28E2 > 1.92E2 > 1.9E2 > 0 > joelib2.feature.types.atomlabel.AtomBondOrderSum 13 4.202924432217659 4.031401023234582 4.024166453093652 3.84893841348425 3.236986653949459 3.070957835943985 2.894058127572454 2.752086537773052 1.995222106713766 1.9784515910708633 1.9729703878289222 9.968584539957996E-1 9.949779831215528E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.024198998633813E-2 > 2.2795055409380862E-3 > 4.477237694839497E-4 > 7.760556137932493E-5 > 1.1871039010149588E-5 > 1.6024991707617213E-6 > 1.9090622448341488E-7 > 2.0070378282790845E-8 > 1.8621052363427857E-9 > 0.0 > 5.426226768888919E-3 > 1.5246356786513645E-10 > 0.0 > 1.2076646083774873E-3 > 0.0 > 2.3719631231719707E-4 > 0.0 > 4.111333628037777E-5 > 0.0 > 6.288842268846124E-6 > 0.0 > 8.489299939344858E-7 > 0.0 > 1.0113145323672757E-7 > 1.063197170030141E-8 > 0.0 > 9.864034213801436E-10 > 0.0 > 8.076227088992277E-11 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInRingsCount 197 2.232679825334586E-11 2.7267813955728867E-10 2.938917462952756E-9 2.7953593783254658E-8 2.3463948849678491E-7 1.7381119672428103E-6 1.1362334995803113E-5 6.554968698854356E-5 3.3372354484999375E-4 1.499395720713851E-3 5.945096098719593E-3 2.0802459458117158E-2 6.423676811610583E-2 1.7505151508120373E-1 4.2097980097263354E-1 8.934491418986071E-1 1.6733685667627998 2.7658369265526335 4.034360727125659 5.193212305899856 5.899437722811377 5.914232032454793 5.2323803714316055 4.085202718559921 2.8147682513746073 1.7115883903206668 9.187673493797436E-1 4.365237269205896E-1 1.8810203283683086E-1 8.910783490455598E-2 8.956426593276656E-2 1.8974118106581525E-1 4.4011254955932505E-1 9.254257213412206E-1 1.7226757240097623 2.8325455150458327 4.116028054523488 5.294832574561337 6.053212769405957 6.202366911292462 5.79652698512311 5.103266360126112 4.437344224662844 3.9767974028606394 3.691167519400617 3.417254386333094 3.0055179043360716 2.4232451494542895 1.755611669410733 1.1317290564110563 6.461960733596551E-1 3.2614116148627537E-1 1.4536896801865512E-1 5.7198974243174425E-2 1.986453354856315E-2 6.088471410879278E-3 1.646884162289492E-3 3.931299836908304E-4 8.281799954953599E-5 1.5396694360757778E-5 2.526061204444923E-6 3.657409861689708E-7 4.673224756111017E-8 5.2695427582193124E-9 5.243755131145667E-10 4.604951605448399E-11 3.5687894856053786E-12 2.440787565555407E-13 1.4731678215793208E-14 7.84671097013419E-16 3.688385259056766E-17 1.5300234576408829E-18 5.601096959268742E-20 1.8095112266387012E-21 5.1589659672362864E-23 1.2980075951719298E-24 2.882073115572236E-26 5.647366127355401E-28 9.765625930790149E-30 1.4902784267828983E-31 2.0070025965807868E-33 2.385292506566211E-35 2.501776697932903E-37 2.3156271459568563E-39 1.8914806855780268E-41 1.363478768090071E-43 8.673772717020935E-46 4.869460935266719E-48 2.4124977892977256E-50 1.0547903594302858E-52 4.069851558372476E-55 1.3858115498426348E-57 4.16430925027144E-60 1.104320058205512E-62 2.5844024086997273E-65 5.33750756478184E-68 9.728145549386918E-71 1.5647134140902548E-73 2.2210213918521378E-76 2.782171304978676E-79 3.075588174267089E-82 3.0004451186538106E-85 2.583190187795119E-88 1.962638288107861E-91 1.3159437975974373E-94 7.786595343258265E-98 4.0660345041307065E-101 1.8737329909458346E-104 7.620045017942263E-108 2.7347684467213642E-111 8.661573071782103E-115 2.420951987144833E-118 5.971573322618122E-122 1.2998838609450135E-125 2.4970861390307814E-129 4.233267242748408E-133 6.333314252838369E-137 8.36179622015025E-141 9.742744440488277E-145 1.0017889384785954E-148 9.09042824249578E-153 7.279568611184132E-157 5.1444640207288586E-161 3.208394879188253E-165 1.7658291613259644E-169 8.576749866659079E-174 3.6762919570427296E-178 1.3906262835459549E-182 4.642202303268691E-187 1.3675741455153104E-191 3.5554198312620615E-196 8.157255943607827E-201 1.6516213086571722E-205 2.9511416502918853E-210 4.653533271706114E-215 6.475730717510313E-220 7.952577836653644E-225 8.618670265904414E-230 8.243009355681419E-235 6.957360538153589E-240 5.182226802345229E-245 3.406446029401075E-250 1.9760585054395855E-255 1.0116057159085606E-260 4.570207727459131E-266 1.8221066611243102E-271 6.410986185520672E-277 1.9906232678640737E-282 5.454645124638615E-288 1.3190374177890227E-293 2.8148867058698325E-299 5.301245467446092E-305 8.8106530171326E-311 1.2922647E-316 1.63E-322 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAmideNitrogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsHalogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomPartialCharge 197 -1.138000284609256E-12 -1.3900678863642652E-11 -1.4984520228542261E-10 -1.4254857061424258E-9 -1.1967297398050502E-8 -8.866301452419801E-8 -5.796983909846524E-7 -3.3448364649157166E-6 -1.703181283219961E-5 -7.653499443858451E-5 -3.035095959330841E-4 -1.062179683958501E-3 -3.28047510980287E-3 -8.941053546702219E-3 -2.1505712574118426E-2 -4.564909487977398E-2 -8.55113370400024E-2 -1.4136061165390662E-1 -2.062273811174711E-1 -2.6550788925240487E-1 -3.016627777153339E-1 -3.024678439872517E-1 -2.6763928383638375E-1 -2.0899381190587765E-1 -1.4402159521089425E-1 -8.758117344266515E-2 -4.697626573906164E-2 -2.2125691168197043E-2 -8.761134972238568E-3 -1.5386477466582693E-3 4.694735886535286E-3 1.5419564063674427E-2 3.75377090989654E-2 7.931989612393703E-2 1.4763669772169447E-1 2.4237907889938198E-1 3.508897758785987E-1 4.4751332896434326E-1 5.016844692575158E-1 4.9179433209861345E-1 4.163242753815849E-1 2.946587325176442E-1 1.5758074588898618E-1 3.450988986172214E-2 -5.521521054481974E-2 -1.0476078144066614E-1 -1.1789739054341966E-1 -1.0520343831480088E-1 -7.962408013862333E-2 -5.234748598187882E-2 -3.0263612263268236E-2 -1.577189485388066E-2 -8.460374497249502E-3 -7.371797014319328E-3 -1.271853649214999E-2 -2.643517684993544E-2 -5.127604209788366E-2 -8.847970333237949E-2 -1.3487107825253353E-1 -1.8139045316553398E-1 -2.150590751052296E-1 -2.2428681730310301E-1 -2.044220884391074E-1 -1.5955878822493194E-1 -9.937803718341243E-2 -3.389929971292798E-2 2.9603340856094878E-2 8.592335999011744E-2 1.2973163177499983E-1 1.5527478416883408E-1 1.589192746900141E-1 1.4221328925872584E-1 1.1240020620016393E-1 7.967074750663E-2 5.324902318900829E-2 3.889694025502416E-2 3.856404838288346E-2 5.100545602147379E-2 7.211477169104327E-2 9.513014706082974E-2 1.1190334540939462E-1 1.1573352705558215E-1 1.0445629234323034E-1 8.153555050954804E-2 5.408010107015877E-2 2.900716491109913E-2 9.80042342543764E-3 -4.504725510942485E-3 -1.8178321222564547E-2 -3.648439079976225E-2 -6.302654040704685E-2 -9.734738833429847E-2 -1.337698232790329E-1 -1.6274772502875967E-1 -1.7493273030664144E-1 -1.6599162082819485E-1 -1.3900085019644545E-1 -1.0268428071235665E-1 -6.683407664235509E-2 -3.8099996659905586E-2 -1.8423165837283907E-2 -6.034872086260232E-3 2.543124684794786E-3 1.0820894335874206E-2 2.1276739879650404E-2 3.46277402822518E-2 4.940062003931686E-2 6.2237501134777905E-2 6.926828214897764E-2 6.807803722643578E-2 5.9066479109923735E-2 4.523394826344251E-2 3.0573117491966444E-2 1.8236758500188056E-2 9.60016267678022E-3 4.4599263110825516E-3 1.8284894580685382E-3 6.615637287100267E-4 2.1123444375381104E-4 5.952114726871012E-5 1.4801004903481812E-5 3.2480625355115186E-6 6.290291801671459E-7 1.0750543309541623E-7 1.6214487785191957E-8 2.1581878817222897E-9 2.5350612554146373E-10 2.627851726486175E-11 2.4039556249079027E-12 1.940730478876456E-13 1.3826657215636717E-14 8.693253732518953E-16 4.823482475987201E-17 2.3618496295002572E-18 1.0206033114252982E-19 3.892018462755007E-21 1.3098030585849912E-22 3.890006244211962E-24 1.0195482568051097E-25 2.3581882124019667E-27 4.8135150241195535E-29 8.670804392888099E-31 1.3783821361045937E-32 1.933717701354687E-34 2.3940306121239913E-36 2.6156493078625907E-38 2.521985131215464E-40 2.145945645943532E-42 1.6114176020122297E-44 1.0678510490756128E-46 6.244913738404035E-49 3.222963585706787E-51 1.4679036263997782E-53 5.900011767379794E-56 2.0927695228699537E-58 6.5509323712274E-61 1.8096643031842047E-63 4.411701431455865E-66 9.491337059687436E-69 1.8020293888933298E-71 3.019322701049806E-74 4.464474891952295E-77 5.8256505114306006E-80 6.708596314131977E-83 6.817608857373757E-86 6.114285203174358E-89 4.839187994527714E-92 3.3799671953177854E-95 2.0833664499239643E-98 1.1332664629324502E-101 5.440159051874932E-105 2.3046466440293475E-108 8.616091201531529E-112 2.8426894456033963E-115 8.276786191827009E-119 2.12670496892541E-122 4.822430138004685E-126 9.65023376147853E-130 1.7042092260035724E-133 2.655957861579792E-137 3.6528567261098806E-141 4.433607940929582E-145 4.748922956107403E-149 4.488964296908665E-153 3.744642554539529E-157 2.7566890124535367E-161 1.790929012275867E-165 1.0267912481528267E-169 5.195162476557481E-174 2.319686528920059E-178 9.140556892615689E-183 3.178551128083955E-187 9.75436352530851E-192 2.641690058595235E-196 6.31361327303933E-201 1.331641376811947E-205 0.0 > atom label versionID -1728210626 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 3.6238226253402225E1 > 7.042278959934113E1 > 9.42214776503562E1 > 1.0313794021847835E2 > 1.0873581545343984E2 > 8.518721472652548E1 > 8.337890232615464E1 > joelib2.feature.types.CharacteristicPolynomial 4.164239142189076E2 > 0.0 > 6 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.310511678877202E-2 > 1.9636789000658003E-1 > joelib2.feature.types.atomlabel.AtomElectronAffinity 197 8.171245368126086E-11 9.980208421777904E-10 1.0757321882617455E-8 1.0232503702285855E-7 8.589598232739682E-7 6.363220675302E-6 4.160009404693727E-5 2.4000751141862493E-4 1.2219925240683032E-3 5.490671457091243E-3 2.177186136954165E-2 7.618664629854961E-2 2.3527476401293726E-1 6.411874748366179E-1 1.5420835608405952 3.2729847252768987 6.130462543032424 1.0133412030947872E1 1.4781937233361171E1 1.9029185501360594E1 2.1618334861305346E1 2.1673920499978973E1 1.91763493304855E1 1.4972965761765272E1 1.03172812575627E1 6.274195097195881 3.368778301173631 1.6034654179919867 7.019654731211373E-1 3.69570805439353E-1 4.5993302514116563E-1 1.0520172732011177 2.4655340817195595 5.19038880678266 9.663133756324344 1.588740374941191E1 2.3078174970322035E1 2.9660291376349058E1 3.3834662832527805E1 3.449905667917836E1 3.1909130911414497E1 2.753839543516027E1 2.3182752016383244E1 1.9951438851837334E1 1.7843871586557395E1 1.6105385701726853E1 1.39664826348045E1 1.1183130196452096E1 8.0768867274477 5.201672821236234 2.977627615304686 1.536435782832492 7.942650440465523E-1 6.24375263792217E-1 1.0008207538703835 2.046106218355197 3.959082650443395 6.830112236751552 1.0415190096073252E1 1.4025914803045419E1 1.6695085948140175E1 1.7616868811113925E1 1.6622872082169987E1 1.4364461683484658E1 1.2046936296909903E1 1.0858972072364336E1 1.1410241415831345E1 1.3447038448270249E1 1.5965425603351417E1 1.7678709122698635E1 1.763137398061563E1 1.5640182953961826E1 1.23156926890424E1 8.688718971676424 5.725620073933517 4.030752368008453 3.817305944544093 5.013053937566666 7.341425530664418 1.0345440228361529E1 1.3429667326356169E1 1.5974333307787784E1 1.7481058556283195E1 1.7671963702866407E1 1.6519881244395076E1 1.4243371444678216E1 1.1278780536472631E1 8.196103046834843 5.547198562359899 3.70538693453226 2.777946307775445 2.619921227496263 2.918509281343399 3.3072909021611574 3.4844473254053736 3.306561885059039 2.819424900150177 2.2066909632528944 1.6847307730785854 1.4039240484453177 1.4047422433007766 1.6386348587042672 2.0301954917644895 2.53884215577005 3.1753825146853183 3.952021691271677 4.797203483475746 5.513246883082596 5.838602990164297 5.5909362621306675 4.786478740888242 3.640757882481939 2.4523386625943076 1.4603060527243996 7.680787520599461E-1 3.5667714450997523E-1 1.4620293031828518E-1 5.2893158250747904E-2 1.688810904467218E-2 4.758699624394642E-3 1.1833550683175503E-3 2.596917989973936E-4 5.029400152303204E-5 8.595836489263203E-6 1.2965035162582255E-6 1.725729202355038E-7 2.0271453594572192E-8 2.1014079827228633E-9 1.9224235624722111E-10 1.552033131173281E-11 1.105773282337868E-12 6.952554322410763E-14 3.857766005054081E-15 1.8890374341285154E-16 8.163162424001313E-18 3.113074416302767E-19 1.0476923136599609E-20 3.1116533136376273E-22 8.15571123917837E-24 1.886451605328907E-25 3.850726615188009E-27 6.936699733426174E-29 1.1027480424507373E-30 1.547080406821628E-32 1.9154140431018087E-34 2.0927899404020546E-36 2.0179100426120356E-38 1.717082472333428E-40 1.2894179124678627E-42 8.544948190410155E-45 4.99733379949469E-47 2.5791730105677787E-49 1.1747238399045713E-51 4.7217640367940326E-54 1.6748887612265993E-56 5.243011948496031E-59 1.448401337579157E-61 3.531101307620908E-64 7.597043775372018E-67 1.4424217778595648E-69 2.416868956363136E-72 3.5737743442890403E-75 4.663525338921508E-78 5.370500304966415E-81 5.457934771640092E-84 4.895027401661614E-87 3.8743165716835314E-90 2.7061276068645233E-93 1.6680713767404138E-96 9.073903979126238E-100 4.3559904504055805E-103 1.8454099142377471E-106 6.899410267782682E-110 2.276377490901588E-113 6.628111188673854E-117 1.7031326652791184E-120 3.862071970226811E-124 7.728681982336919E-128 1.3649090172485102E-131 2.1272334776357953E-135 2.925767464321731E-139 3.551220538112909E-143 3.80389632788092E-147 3.5957781673106894E-151 2.9996480444735385E-155 2.2083143849734786E-159 1.4347118741328028E-163 8.22586683492531E-168 4.1620936438939535E-172 1.858468526538837E-176 7.323383289529987E-181 2.5467218214045115E-185 7.815638166852884E-190 2.116706148376631E-194 5.059060676963739E-199 1.0670687364872285E-203 0.0 > 2.1911011134281974E-1 > joelib2.feature.types.atomlabel.AtomFreeElectronsCount 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > bond label versionID -1284028340 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 1 0 0 1 0 > joelib2.feature.types.atomlabel.AtomIsHydrogen 5.450694444444446E-1 > bond label versionID -1199816788 boolean 0,1 boolean 13 0 0 0 0 0 0 1 1 1 0 0 0 0 > 5.490671457091243E-3 > 1.2219925240683032E-3 > 0.0 > 2.4000751141862493E-4 > 7.670908207658192E-204 > 4.160009404693727E-5 > 3.636760001483587E-199 > 6.363220675302E-6 > 1.521583144844677E-194 > 8.589598232739682E-7 > 5.618105968762466E-190 > 1.0232503702285855E-7 > 1.8306164278091255E-185 > 1.0757321882617455E-8 > 5.264025386450236E-181 > 9.980208421777904E-10 > 8.171245368126086E-11 > atom label versionID -1955417934 32-bit integer int 13 1 1 0 0 1 1 0 0 0 0 3 0 0 > 1.3358318241768402E-176 > 2.9915673673227036E-172 > 5.912334263858677E-168 > 1.0311749707615896E-163 > 1.5871535226563365E-159 > 2.1558508062424926E-155 > 2.5842329448728246E-151 > 2.733743766923578E-147 > 2.552096805100617E-143 > 2.1025661718581147E-139 > joelib2.feature.types.GraphPotentials 13 1.7920411269010987 1.57427137937165 1.509304209737904 1.433137701924396 1.423030831175457 1.2910324296103595 1.2028243998693653 1.1763745654985425 1.030075268717719 8.597564997437442E-1 8.321568497504861E-1 7.396427437422862E-1 7.181912425594218E-1 > 1.528675807715801E-135 > 9.808312705339511E-132 > 5.553751008823492E-128 > 2.775183455605783E-124 > 1.223799246138601E-120 > 4.76257530605042E-117 > 1.6356362279167733E-113 > 4.9572951573695455E-110 > 1.325916041222141E-106 > 3.1296838082429776E-103 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.611466935740499 > 5.204132860702787 > 6.570810134288705 > 8.264788877084094 > 9.634850160550062 > 6.51925685198038E-100 > 1.0122620699045537E1 > 1.1984196246246523E-96 > 9.56837724488438 > 1.944164116722146E-93 > 8.351873140181686 > 2.783364764198345E-90 > 7.291967014832014 > 3.5165801298845702E-87 > 7.370902270146738 > 3.920884972805748E-84 > 3.8579880334371186E-81 > 3.350046550586673E-78 > joelib2.feature.types.atomlabel.AtomIsElectronegative 197 2.0157019199902687E-40 2.321399817383495E-38 2.3593196054516106E-36 2.1161029932271595E-34 1.6749429554979555E-32 1.1699746014974385E-30 7.212171435141122E-29 3.9234565120845944E-27 1.8835833342118002E-25 7.980204659668411E-24 2.9837086529715335E-22 9.844915488887919E-21 2.8666902229696003E-19 7.366526106531346E-18 1.67054390266232E-16 3.3432299526432888E-15 5.904563517140822E-14 9.202854224254402E-13 1.2658157085640694E-11 1.53649663431115E-10 1.645909454271805E-9 1.555942203124595E-8 1.298058232038892E-7 9.556702904028434E-7 6.209193418600392E-6 3.5602089382521095E-5 1.8014780635612255E-4 8.044437174570601E-4 3.170118850928124E-3 1.1024746679043053E-2 3.3835678372158125E-2 9.164195620373511E-2 2.1904180440962578E-1 4.6203285576818265E-1 8.600662497133714E-1 1.412876317498653 2.0482812041717002 2.6205244020734804 2.9586938623172143 2.947983494742576 2.5921686788447715 2.0114751149546417 1.3774608479269945 8.32447890988866E-1 4.439642961829059E-1 2.089547401462006E-1 8.678998314639445E-2 3.181267397422019E-2 1.0290676827078847E-2 2.9376557348074804E-3 7.400670632724596E-4 1.6453397055851468E-4 3.228556257116446E-5 5.625347247076046E-6 1.1220988277082825E-6 1.8762170965535177E-6 1.0224152209279783E-5 5.2244725833175075E-5 2.3590092206749518E-4 9.400295158544641E-4 3.305725343629662E-3 1.025900495392376E-2 2.8096802789948253E-2 6.790812874389213E-2 1.4484377701812995E-1 2.726410367648814E-1 4.5289369869370877E-1 6.639211669690069E-1 8.589308693966695E-1 9.807253574607553E-1 9.885350519992304E-1 8.805204241043662E-1 6.96036166493327E-1 4.9669947142172477E-1 3.408512130433963E-1 2.67317608276294E-1 2.920929984443239E-1 4.0996519507792695E-1 5.937263333254466E-1 7.937170404127832E-1 9.470892899418087E-1 1.0000740171655165 9.325610810144359E-1 7.675483527057391E-1 5.575249352281781E-1 3.573881204591476E-1 2.0217623330679518E-1 1.0093307768478652E-1 4.446826427728974E-2 1.7289404895085386E-2 5.9323006478676586E-3 1.796308494939022E-3 4.8006191928980167E-4 1.1358540328280844E-4 2.605416393069938E-5 1.8457371869261722E-5 7.127978537693052E-5 3.1119288358518403E-4 1.210108379414788E-3 4.153967806269854E-3 1.258402081107439E-2 3.364256166262477E-2 7.937283282179684E-2 1.6526005538958344E-1 3.0365266506825245E-1 4.9237896384819113E-1 7.045877248901161E-1 8.897824699011847E-1 9.916212100473402E-1 9.752612290047724E-1 8.464655763941322E-1 6.483519668291223E-1 4.382536622178739E-1 2.614288213772827E-1 1.3762412339590888E-1 6.393649966993381E-2 2.621297640519993E-2 9.48411926428839E-3 3.028244007605799E-3 8.532924757741887E-4 2.1218669848380747E-4 4.6564139813596244E-5 9.017750255691471E-6 1.5411964930169142E-6 2.3245078144406985E-7 3.0939778390000266E-8 3.63426487452562E-9 3.7672907939261403E-10 3.446314456186832E-11 2.7822352519685927E-12 1.982193218403374E-13 1.246267623445846E-14 6.914962499285065E-16 3.385957756294327E-17 1.4631418465416097E-18 5.579618650815373E-20 1.877741448676435E-21 5.576738214907578E-23 1.4616315646645201E-24 3.3807165377541414E-26 6.900694364503849E-28 1.2430540619619082E-29 1.9760613834552337E-31 2.7721966544520234E-33 3.4321070765734783E-35 3.749823376367707E-37 3.615546782110233E-39 3.076453450757947E-41 2.3101485160534084E-43 1.530885266698377E-45 8.95279366916575E-48 4.62048641423406E-50 2.104408316130391E-52 8.458347252209719E-55 3.0002276013438E-57 9.391524226895621E-60 2.594365461371987E-62 6.324692487066695E-65 1.3606952378335664E-67 2.583422899943317E-70 4.3285589328990276E-73 6.4003592928123E-76 8.351770730527532E-79 9.617583440804577E-82 9.773869853396509E-85 8.765573393660982E-88 6.937568732538409E-91 4.8455988436301E-94 2.986763290920746E-97 1.624678160827972E-100 7.799146353989082E-104 3.3039996097191234E-107 1.235225061068325E-110 4.075354487793149E-114 1.1865823323236115E-117 3.048902622643424E-121 6.913570883061725E-125 1.3834850666115155E-128 2.443203946756151E-132 3.807659955357681E-136 5.236845745524715E-140 6.356156715897808E-144 6.808204638551723E-148 6.435522240306975E-152 5.368440939882099E-156 3.952080239583004E-160 2.5675358554290595E-164 1.4720429125885925E-168 7.447964771740872E-173 3.3255841892407257E-177 1.310422886584193E-181 4.556886188693805E-186 1.3984214734622612E-190 3.78722559918526E-195 9.051435435246838E-200 1.909092315055977E-204 0.0 > 2.567166272385497E-75 > 1.736082445740254E-72 > 9.407231691453807 > 1.376417838244748E1 > 0.0 > 2.015364938743288E1 > 5.213111899079286E-203 > 2.7622540360670445E1 > 2.471593872708911E-198 > 3.478645219847788E1 > 1.03609573062088E-69 > 1.0341186325764468E-193 > 4.023686587167261E1 > 5.4568575078941025E-67 > 3.818359431521138E-189 > 4.291887875931817E1 > 2.536287805637065E-64 > 1.2442178904455148E-184 > 4.233123869252135E1 > 1.0403216695168852E-61 > 3.5779088042757E-180 > 3.857728324121613E1 > 3.7657366647285628E-59 > 3.235704799126777E1 > 1.2029440816957708E-56 > 3.3912056235745694E-54 > 8.43676589878982E-52 > 1.8522988809319325E-49 > 3.588883171598354E-47 > 9.079779094757348E-176 > 2.0334546387730821E-171 > 2.4883358870650415E1 > 4.018897091501064E-167 > 1.7645790404966675E1 > 7.009587690888218E-163 > 1.207141171750136E1 > 1.0789249873679823E-158 > 9.261379714788358 > 1.4655587067374655E-154 > 9.893080059514546 > 6.13650042527711E-45 > 1.7568244993222293E-150 > 1.415429008224162E1 > 9.259667821038404E-43 > 1.8585178173686281E-146 > 2.1531159657257977E1 > 1.2330572375050106E-40 > 1.7350750684556138E-142 > 3.0537813637062055E1 > 1.4490529556215786E-38 > 1.4294961841258656E-138 > 3.8785417413797504E1 > 1.5027905947684334E-36 > 4.371977870951693E1 > 1.375390025956976E-34 > 1.1108782500374176E-32 > 7.918086609994233E-31 > 4.9806637482847024E-29 > 2.764823351468105E-27 > atom label versionID -931931725 64-bit floating point IEEE 754 double 13 2.0 2.0 1.6666666666666667 1.6666666666666667 2.0 2.0 1.6666666666666667 1.5 1.6666666666666667 3.0 2.0 2.0 3.0 > 1.0393478499596997E-134 > 6.668866661894272E-131 > 4.382342398501971E1 > 3.7762117299240556E-127 > 3.954110370568943E1 > 1.8870083863991902E-123 > 3.322604062491801E1 > 8.321555504216891E-120 > 2.804944722921227E1 > 3.238533462256961E-116 > 2.6488244107045944E1 > 1.3544430395506427E-25 > 1.112257784280447E-112 > 2.9181016574031023E1 > 5.855544604080578E-24 > 3.3711316237101337E-109 > 3.465824722214601E1 > 2.2340198738882074E-22 > 9.016939503289159E-106 > 4.004129240548862E1 > 7.521768485521141E-21 > 2.12841246055437E-102 > 4.2409818109961215E1 > 2.234941103278331E-19 > 4.018197984308846E1 > 5.860374833385919E-18 > 1.3561193032633864E-16 > 2.769386639577121E-15 > 4.990941506121276E-14 > 7.937697808375019E-13 > 4.433693021227734E-99 > 8.150582324079452E-96 > 3.375499936451429E1 > 1.3222843169080313E-92 > 2.5064452487899743E1 > 1.893103010875175E-89 > 1.6436410243710284E1 > 2.3918659482436047E-86 > 9.526719050702262 > 2.6669361390470542E-83 > 4.92152090810779 > 1.114088878941096E-11 > 2.6242281354988256E-80 > 2.400966726913265 > 1.3799340134456123E-10 > 2.2787870828800987E-77 > 1.4811797388685728 > 1.5083773906015027E-9 > 1.7463009939845704E-74 > 1.8571851782852355 > 1.455040042930678E-8 > 1.180993871547286E-71 > 3.575897748523619 > 1.2386629816069557E-7 > 6.925074808094755 > 9.305607774970806E-7 > 6.1694987088901155E-6 > 3.609681758011896E-5 > 1.8638139394029873E-4 > 8.49282531974944E-4 > 7.048381089270773E-69 > 3.7123105642589266E-66 > 1.2097193941687063E1 > 1.7254898771191198E-63 > 1.8786901630583166E1 > 7.077725594167082E-61 > 2.6021986187007435E1 > 2.562053631412013E-58 > 3.252520270862729E1 > 8.184570667737432E-56 > 3.7567819548522195E1 > 3.415234942158526E-3 > 2.3073675455593426E-53 > 4.174299408326435E1 > 1.2120295782622127E-2 > 5.740514882370187E-51 > 4.686290488082389E1 > 3.796129081317265E-2 > 1.2603701390889503E-48 > 5.468404703716636E1 > 1.0493622426770015E-1 > 2.442072504413702E-46 > 6.516966362730832E1 > 2.560409500780714E-1 > 7.566018305129761E1 > 5.515410631199034E-1 > 1.0492977814067077 > 1.7644280489235706 > 2.6263051635029955 > 3.470479505981779 > 4.175727917336513E-44 > 6.301138461149314E-42 > 8.188289629075454E1 > 8.391102830902136E-40 > 8.03437394443055E1 > 9.861256476037225E-38 > 7.04461909649014E1 > 1.0227244905250755E-35 > 5.481806044033738E1 > 9.36048276568745E-34 > 3.773913945291721E1 > 4.094028296298843 > 7.5605089307836E-32 > 2.2954291276858395E1 > 4.355640433140024 > 5.3891094510682536E-30 > 4.252205102540508 > 3.389972444032659E-28 > 1.2329657520928722E1 > 3.908205760992766 > 1.881865248759859E-26 > 5.857241051765026 > 3.4832878217709995 > 2.5008657993257777 > 3.074865485504351 > 1.0989822283937531 > 2.6938376510188773 > 2.3217653241190015 > 1.9883935429945747 > 1.8005329616098265 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 9.219217639961908E-25 > 3.985775224431317E-23 > 1.5207041444257474E-21 > 8.976699424269163E-1 > 5.120234439697995E-20 > 1.7211001207110335 > 1.5214166121596945E-18 > 3.937246946366993 > 3.989510864834441E-17 > 8.273278684181385 > 9.232181652962145E-16 > 1.5408891497022285E1 > 1.8853944355042627E-14 > 2.5338445757418448E1 > 3.397921114388206E-13 > 3.67724979593441E1 > 5.404276430602825E-12 > 4.709575412469709E1 > 5.322967476407592E1 > 5.309322289037768E1 > 7.585339293134366E-11 > 9.395624764021524E-10 > 1.0270451058164616E-8 > 4.673449578430643E1 > 9.907557066224986E-8 > 3.630356108889519E1 > 8.434452173371757E-7 > 2.4887088262779553E1 > 6.336660666281263E-6 > 1.5056087905507125E1 > 4.201238889725483E-5 > 8.038284793674313 > 2.458146828042353E-4 > 3.787283623385812 > 1.2692644092496966E-3 > 1.5747276908860108 > 5.783767971261475E-3 > 5.778249528495149E-1 > 1.871114284257638E-1 > 5.3470904370764336E-2 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 2.3258696208053466E-2 > 8.254259736852687E-2 > 2.5852000045969536E-1 > 7.145676099368476E-1 > 1.7431924140090245 > 3.7535236072180327 > 7.135133751966394 > 1.1978083204901022E1 > 1.777039946289458E1 > 2.3330619128775417E1 > atom label versionID 906644647 32-bit integer int 13 2 2 3 3 2 2 3 2 3 1 1 1 1 > 2.717894254950999E1 > 2.8237784828870915E1 > ? 13 -3.2065191471810545E-1 -2.5869202887213205E-1 -2.442711882137435E-1 -1.636891426159846E-1 -1.4013947087376244E-1 -1.000000000000013E-3 -9.999999999999807E-4 -6.012329834614992E-4 1.3847590466042647E-1 1.6189150020817084E-1 2.4274938339637614E-1 2.578778972600737E-1 3.290502927521424E-1 > 2.6412410829627863E1 > 2.2605720528816356E1 > 1.8147496619477806E1 > 1.408649189054109E1 > 1.0851489670528611E1 > 8.413844330867443 > 6.67856382442344 > 5.742253852891787 > atom label versionID -371786211 32-bit integer int 13 0 0 0 0 0 0 2 0 1 0 0 0 0 > 9.993504533859282E-1 > 1.229556875171963 > 1.235761971774888 > 1.730403973448595 > 1.8342901124829858 > 1.9369838683720524 > 2.043104094185834 > 2.165672328794767 > 2.2561677339196837 > 3.049240645337208 > 0.0 > 1.909092315055977E-204 > 9.051435435246838E-200 > 3.78722559918526E-195 > 1.3984214734622612E-190 > 4.556886188693805E-186 > 1.310422886584193E-181 > 5.858421839918689 > 7.189919373932527 > 9.540829133268018 > 1.2256431507645916E1 > 1.440317318310674E1 > 1.5191496052411551E1 > 1.4432515533348631E1 > 1.2764458276710528E1 > 1.1522638996941916E1 > 1.2333281090789296E1 > 0.0 > 0.0 > 0.0 > 6.0 > 1.2E1 > 1.2E1 > 1.2E1 > 3.3255841892407257E-177 > 7.447964771740872E-173 > 1.4720429125885925E-168 > 2.5675358554290595E-164 > 3.952080239583004E-160 > 5.368440939882099E-156 > 1.7965444414825729 > 6.435522240306975E-152 > 3.998174516593604E-1 > 6.808204638551723E-148 > 7.852333172966496E-2 > 6.356156715897808E-144 > 1.3609710266276127E-2 > 5.236845745524715E-140 > 2.0816716652878385E-3 > 2.8098864609847466E-4 > 1.6596054853837984E1 > 3.347175641702657E-5 > 2.4977421711866285E1 > 3.5186933708199035E-6 > 3.7029368797766686E1 > 3.264356132090267E-7 > 5.111569040612193E1 > 8.434773053652946E-1 > 2.672556116004942E-8 > 6.478307699411026E1 > 9.954702050149614E-1 > 7.545436215435966E1 > 1.291048110537804 > 8.109378374665764E1 > 1.6425041554183968 > 8.059929135132627E1 > 1.9226444006624843 > 7.397763065517756E1 > 2.0224143911989736 > 6.2426460931344494E1 > 1.9111250732173153 > 1.66424127519659 > 1.4429752750979472 > 1.4386786114423271 > 3.807659955357681E-136 > 2.443203946756151E-132 > 1.3834850666115155E-128 > 6.913570883061725E-125 > 3.048902622643424E-121 > 1.1865823323236115E-117 > joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 4.075354487793149E-114 > 1.235225061068325E-110 > 3.3039996097191234E-107 > 7.799146353989082E-104 > 4.822821316941002E1 > 3.4283036164595316E1 > 2.3398400870544137E1 > 1.772620113851789E1 > 1.807053868127148 > 1.855491071132714E1 > 2.6100198273737165 > 2.620869846883982E1 > 3.777991539122246 > 3.9695104593011045E1 > 5.1110028162304 > 5.623589910824292E1 > 6.332611803721025 > 7.140519120286848E1 > 7.180343091619394 > 8.048615166164436E1 > 7.4860272349936965 > 7.207974475442738 > 6.418297465178928 > 5.273943244414397 > 1.624678160827972E-100 > 2.986763290920746E-97 > 4.8455988436301E-94 > 6.937568732538409E-91 > 8.765573393660982E-88 > 9.773869853396509E-85 > 9.617583440804577E-82 > 8.351770730527532E-79 > 6.4003592928123E-76 > 4.3285589328990276E-73 > 8.067903695640081E1 > 7.28011052536595E1 > 6.1185650518885524E1 > 5.16731927970276E1 > 3.98612974373036 > 4.8825650300676074E1 > 2.782798006093942 > 5.3817778767069996E1 > 1.865572676831569 > 6.39387429911331E1 > 1.3794798204543945 > 7.387956655481536E1 > 1.4050983486581985 > 7.825426467070967E1 > 1.95443797535859 > 7.414566513819238E1 > 2.9456353382611886 > 4.167814844493328 > 5.2905399813100935 > 5.963617100151521 > 2.583422899943317E-70 > 1.3606952378335664E-67 > 6.324692487066695E-65 > 2.594365461371987E-62 > 9.391524226895621E-60 > 3.0002276013438E-57 > 8.458347252209719E-55 > 2.104408316130391E-52 > 4.62048641423406E-50 > 8.95279366916575E-48 > 6.228751622891377E1 > 4.625176352465879E1 > 0.0 > 3.0330881761607234E1 > 0.0 > 1.758080815178935E1 > 5.980301463430911 > 0.0 > 9.084070574101458 > 5.403194888660086 > 0.0 > 4.437086632231609 > 4.5567111202702595 > 0.0 > 2.751548655252604 > 3.8775028417669333 > 0.0 > 3.4733795715499087 > 3.7060189627070264 > 0.0 > 6.702510117475378 > 4.127264636236207 > 0.0 > 1.298523241911226E1 > 4.931745625642819 > 0.0 > 5.712145652319594 > 0.0 > 6.055606350992626 > 5.7393267553642335 > 1.530885266698377E-45 > 2.3101485160534084E-43 > 3.076453450757947E-41 > 3.615546782110233E-39 > 3.749823376367707E-37 > 3.4321070765734783E-35 > 2.7721966544520234E-33 > 1.9760613834552337E-31 > 1.2430540619619082E-29 > 6.900694364503849E-28 > 2.2686819450774397E1 > 3.524067877600525E1 > 4.883692677611858E1 > 6.110811833553059E1 > 4.82186356524015 > 7.073576029057378E1 > 3.5805886034398013 > 7.889684325551721E1 > 2.3482138930506613 > 8.904687810018439E1 > 1.3617290347912534 > 1.0448364481183236E2 > 7.059663025406924E-1 > 1.2504247996491821E2 > 3.5245219733628497E-1 > 1.4553494634652645E2 > 2.3883471915404864E-1 > 3.345237168165501E-1 > 6.660482269670926E-1 > 1.2964875447814284 > 3.3807165377541414E-26 > 1.4616315646645201E-24 > 5.576738214907578E-23 > 1.877741448676435E-21 > 5.579618650815373E-20 > 1.4631418465416097E-18 > 3.385957756294327E-17 > 6.914962499285065E-16 > 1.246267623445846E-14 > 1.982193218403374E-13 > 1.577066016755326E2 > 1.54835768048346E2 > 1.3579868814847092E2 > 1.0568521305696191E2 > 2.2649099443586844 > 7.2762091894648E1 > 3.512074594237615 > 4.425736153332667E1 > 4.847170058091284 > 2.3772030903607167E1 > 6.011551471545646 > 1.1290550439789577E1 > 6.834857170463315 > 4.811068547812028 > 7.382626803586 > 2.081235680565491 > 7.954013463627279 > 8.87534785778573 > 1.0207344985436297E1 > 1.1593725828390717E1 > 2.7822352519685927E-12 > 3.446314456186832E-11 > 3.7672907939261403E-10 > 3.63426487452562E-9 > 3.0939778390000266E-8 > 2.3245078144406985E-7 > 1.5411964930169142E-6 > 9.017750255691471E-6 > 4.6564139813596244E-5 > 2.1218669848380747E-4 > 1.6149557893158901 > 3.004365468144348 > 6.839847870248934 > 1.4364664867549084E1 > 1.2404919593343932E1 > 2.6752356631477273E1 > 1.2105937304080276E1 > 4.399118936942183E1 > 1.0588587755091876E1 > 6.384197485228281E1 > 8.23068943296516 > 8.176409514526557E1 > 5.663776074033756 > 9.241286148021305E1 > 3.4443035267384667 > 9.217548323031338E1 > 1.8500604978709432 > 8.793195598980553E-1 > 3.772150408881503E-1 > 1.7179124834672857E-1 > 8.532924757741887E-4 > 3.028244007605799E-3 > 9.48411926428839E-3 > 2.621297640519993E-2 > 6.393649966993381E-2 > 1.3762412339590888E-1 > 2.614288213772827E-1 > 4.382536622178739E-1 > 6.483519668291223E-1 > 8.464655763941322E-1 > joelib2.feature.types.atomlabel.AtomIsUnsaturated 8.367361111111113E-1 > 8.113563226875486E1 > 6.302618510656547E1 > 4.3205955115830115E1 > 2.6138423687951338E1 > 1.5587466157559285E-1 > 1.3954952745520076E1 > 3.1568357878274056E-1 > 6.574921027028588 > 7.282249351025758E-1 > 2.73379474921425 > 1.5316678196382507 > 1.0031236346395556 > 2.853081101822228 > 3.2483006167760886E-1 > 4.691808483941452 > 9.282632560833137E-2 > 6.809213733497745 > 8.721048230953325 > 9.857205214860937 > 9.832232088571695 > 9.752612290047724E-1 > 9.916212100473402E-1 > 8.897824699011847E-1 > 7.045877248901161E-1 > 4.9237896384819113E-1 > 3.0365266506825245E-1 > 1.6526005538958344E-1 > 7.937283282179684E-2 > 3.364256166262477E-2 > 1.258402081107439E-2 > 8.654931597231553 > 6.723390734748873 > 4.609207455371236 > 2.7885430455253473 > 1.4888181101476294 > 7.014861904699753E-1 > 2.916821158379949E-1 > 1.0703200728528973E-1 > 3.4660173454192054E-2 > 9.905148389714284E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomHeteroValence 1.4200694444444444 > 13 > 0.0 > 5.092332564669347E-203 > 0.0 > 2.414331098342048E-198 > 0.0 > 1.0101598178058282E-193 > 0.0 > 3.7298944349867966E-189 > 0.0 > 1.215391465113436E-184 > 0.0 > 3.495014764254886E-180 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 8.869416260676922E-176 > 1.9863430326438934E-171 > 3.92578630430114E-167 > 6.847187970593587E-163 > 1.0539282258955915E-158 > 0.0 > 1.4316043579299548E-154 > 0.0 > 1.7161220770027445E-150 > 0.0 > 1.815459376802208E-146 > 0.0 > 1.694876597995414E-142 > 0.0 > 1.3963774330640445E-138 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0152681227004388E-134 > 6.514361722891398E-131 > 3.688724158537418E-127 > 1.8432900582590183E-123 > 8.12876132367904E-120 > 0.0 > 3.1635030234389783E-116 > 0.0 > 1.0864889814314157E-112 > 0.0 > 3.293029257813196E-109 > 0.0 > 8.808035228287902E-106 > 0.0 > 2.079101478065454E-102 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.330973455542278E-99 > 7.961750197585861E-96 > 1.2916497472510223E-92 > 1.8492437938351653E-89 > 2.3364514818302263E-86 > 0.0 > 2.6051489230005585E-83 > 0.0 > 2.5634304159024047E-80 > 0.0 > 2.2259925267275503E-77 > 0.0 > 1.7058430147889345E-74 > 0.0 > 1.1536328428883145E-71 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.885085728776327E-69 > 3.626304621390257E-66 > 1.685514159618974E-63 > 6.91375073595226E-61 > 2.5026966985938016E-58 > 0.0 > 7.994952987480677E-56 > 0.0 > 2.2539111837570237E-53 > 0.0 > 5.60752054291936E-51 > 0.0 > 1.231170323648605E-48 > 0.0 > 2.3854954612242555E-46 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.0789862478827764E-44 > 6.155156195657503E-42 > 8.196701241532054E-40 > 9.632795139070353E-38 > 9.990304674378782E-36 > 0.0 > 9.143623445899324E-34 > 0.0 > 7.385350693604987E-32 > 0.0 > 5.264257242021256E-30 > 0.0 > 3.3114353032037596E-28 > 0.0 > 1.838267191952923E-26 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.005631842863633E-25 > 3.8934350272904436E-23 > 1.4854733516796538E-21 > 5.0016118982625835E-20 > 1.4861693633830301E-18 > 0.0 > 3.8970843847504043E-17 > 0.0 > 9.018296423079208E-16 > 0.0 > 1.841714864259306E-14 > 0.0 > 3.3192003812856814E-13 > 0.0 > 5.279073906308782E-12 > 0.0 > joelib2.feature.types.atomlabel.AtomInAromaticSystem 7.950694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 7.40960754325316E-11 > 9.17795376110548E-10 > 1.003251288412639E-8 > 9.678026312460574E-8 > 8.239049331827891E-7 > 0.0 > 6.189857932569123E-6 > 0.0 > 4.103907982605442E-5 > 0.0 > 2.4011985068289718E-4 > 0.0 > 1.2398591549798515E-3 > 0.0 > 5.649774552521383E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.2719858701899166E-2 > 8.06303213531237E-2 > 2.5253082701253415E-1 > 6.980130760196637E-1 > 1.7028073267307464 > 3.6665636627562908 > 6.96982674815183 > 1.1700562969393166E1 > 1.7358642664101357E1 > 2.278993763284479E1 > joelib2.feature.types.ConjElectroTopolState 7 2.0849948571492706E2 4.9407422094590274E1 9.575260065345746E1 8.41738973342208E1 1.457809889999651E2 1.2046017805934432E2 1.3833692478263484E2 > 2.6548873804114127E1 > 2.758276356130941E1 > 2.5799023637300134E1 > 9.959205937322574E-1 > 2.20796689831663E1 > 1.9727872940564875 > 1.7723818117351485E1 > 1.9784510594446554 > 1.3756156793978443E1 > 1.0595753972341862E1 > 8.214712322398748 > 6.520119958021396 > 5.606056521961594 > joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume 1.512986124621497 > joelib2.feature.types.atomlabel.AtomIsNitroOxygen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 1.9952408652631475 > 3.6965536810723565 > 3.833315839368168 > 3.851261761756895 > 3.903188215597471 > 4.018977202134499 > 4.123362400512138 > 4.149255516554644 > 4.170482016225992 > 4.311203554281301 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 9.714977609541137E-1 > 9.744704230559359E-1 > 9.990000000000003E-1 > bond label versionID 326621937 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 0 0 0 0 0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > joelib2.feature.types.atomlabel.AtomIsHalogen 5.450694444444446E-1 > 1 Used\ JOELib\ chemistry\ kernel\ (expert\ systems)\ ID\ is\ 715333816 > atom label versionID 1074053201 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > joelib2.feature.types.atomlabel.AtomInDonAcc 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 9.99401155755095E-1 > 1.751934258516733 > 1.893481252102945 > 1.9803831711376056 > 2.0721517476876 > 2.2370471289433125 > 2.8511225469931523 > 3.0256828540424574 > 3.0390826676131795 > 3.204745033197864 > joelib2.feature.types.atomlabel.AtomValenceSum 2.336736111111112 > joelib2.feature.types.atomlabel.AtomHybridisation 197 2.0068519304232597E-10 2.4511290620075574E-9 2.641984233364178E-8 2.513086617129946E-7 2.1095891684246652E-6 1.562793189797307E-5 1.0216880805024027E-4 5.894518526470947E-4 3.0011765260728887E-3 1.3484906465343383E-2 5.3470904370764336E-2 1.871114284257638E-1 5.778249528495149E-1 1.5747276908860108 3.787283623385812 8.038284793674313 1.5056087905507125E1 2.4887088262779553E1 3.630356108889519E1 4.673449578430643E1 5.309322289037768E1 5.322967476407592E1 4.709575412469709E1 3.67724979593441E1 2.5338445757418448E1 1.5408891497022285E1 8.273278684181385 3.937246946366993 1.7211001207110335 8.976699424269163E-1 1.0989822283937531 2.5008657993257777 5.857241051765026 1.2329657520928722E1 2.2954291276858395E1 3.773913945291721E1 5.481806044033738E1 7.04461909649014E1 8.03437394443055E1 8.188289629075454E1 7.566018305129761E1 6.516966362730832E1 5.468404703716636E1 4.686290488082389E1 4.174299408326435E1 3.7567819548522195E1 3.252520270862729E1 2.6021986187007435E1 1.8786901630583166E1 1.2097193941687063E1 6.925074808094755 3.575897748523619 1.8571851782852355 1.4811797388685728 2.400966726913265 4.92152090810779 9.526719050702262 1.6436410243710284E1 2.5064452487899743E1 3.375499936451429E1 4.018197984308846E1 4.2409818109961215E1 4.004129240548862E1 3.465824722214601E1 2.9181016574031023E1 2.6488244107045944E1 2.804944722921227E1 3.322604062491801E1 3.954110370568943E1 4.382342398501971E1 4.371977870951693E1 3.8785417413797504E1 3.0537813637062055E1 2.1531159657257977E1 1.415429008224162E1 9.893080059514546 9.261379714788358 1.207141171750136E1 1.7645790404966675E1 2.4883358870650415E1 3.235704799126777E1 3.857728324121613E1 4.233123869252135E1 4.291887875931817E1 4.023686587167261E1 3.478645219847788E1 2.7622540360670445E1 2.015364938743288E1 1.376417838244748E1 9.407231691453807 7.370902270146738 7.291967014832014 8.351873140181686 9.56837724488438 1.0122620699045537E1 9.634850160550062 8.264788877084094 6.570810134288705 5.204132860702787 4.611466935740499 4.891739946923515 5.848606736345003 7.1834243066947225 8.707859529728555 1.0428515721354568E1 1.2416470371206536E1 1.4542268411516325E1 1.631559582939791E1 1.7033378041980885E1 1.6183126086562545E1 1.3797302029437457E1 1.0472325580365625E1 7.046300938264455 4.193610266031385 2.205120730799118 1.0238694221789688 4.1966084888938665E-1 1.5182046017412676E-1 4.847390281063336E-2 1.3658886994179623E-2 3.3965977265019874E-3 7.454015362409976E-4 1.443616199470771E-4 2.4673312584057328E-5 3.7214903704290445E-6 4.953587036860867E-7 5.818834741077656E-8 6.032057978171691E-9 5.518336969013387E-10 4.455168497498601E-11 3.174192426322204E-12 1.9957933140908195E-13 1.107416700906867E-14 5.422752286830519E-16 2.3433742583670686E-17 8.936690857574201E-19 3.007634139086861E-20 8.932776492357332E-22 2.3413218619038315E-23 5.415629732782273E-25 1.1054777307735233E-26 1.9914262326301072E-28 3.165859520299609E-30 4.4415263900796944E-32 5.499029440034197E-34 6.008319703629467E-36 5.793395972299336E-38 4.929769158861414E-40 3.7019721292107703E-42 2.4533126428263823E-44 1.434781736692679E-46 7.405117836213141E-49 3.3728055081989915E-51 1.3557006803561496E-53 4.808941792534721E-56 1.5053878886102513E-58 4.158727897847789E-61 1.0138781990485602E-63 2.1813444766949954E-66 4.1416740337941695E-69 6.939701121851573E-72 1.0261688071210949E-74 1.3390908493672112E-77 1.5421068503465458E-80 1.567227636201197E-83 1.4056036851596405E-86 1.1125175833683876E-89 7.770770292935391E-93 4.789988266519222E-96 2.60566163606536E-99 1.2508774943738162E-102 5.299375940959012E-106 1.981289196681592E-109 6.537086084771398E-113 1.9034160521786388E-116 4.890986249678352E-120 1.1091041926819524E-123 2.219532164712843E-127 3.919798387643168E-131 6.109127760667831E-135 8.402487522879213E-139 1.0198815508416944E-142 1.092458092162412E-146 1.0326972656630293E-150 8.614983680835394E-155 6.342333603532258E-159 4.1205661987232665E-163 2.362533091114135E-167 1.1953968184813571E-171 5.337765396266625E-176 2.103391230994517E-180 7.314654659826641E-185 2.2448161895741948E-189 6.079683001848984E-194 1.453095895479686E-198 3.064931745375067E-203 0.0 > bond label versionID -1359344 32-bit integer int 13 2 1 2 1 2 1 1 1 1 2 1 1 2 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -537703838 32-bit integer int 13 2 2 3 3 2 2 3 2 3 1 1 1 1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.CharacteristicPolynomial 197 4.8762758957933445E-5 5.955835729783836E-4 6.419635131217289E-3 6.1064832815090224E-2 5.126077795129905E-1 3.7974529919651516 2.48263465409101E1 1.4323409654806974E2 7.292781571308689E2 3.2768245758293274E3 1.2993506599288065E4 4.5468721591122114E4 1.404146135690586E5 3.826705738497799E5 9.203457672790278E5 1.9533954153922645E6 3.6588322800819455E6 6.047947784814331E6 8.822400258302057E6 1.13573935347805E7 1.290279463067976E7 1.2936062015656076E7 1.1445468948810121E7 8.93672383734433E6 6.157958419632228E6 3.7446638725572457E6 2.0097607732655515E6 9.527678254318223E5 4.020436030432711E5 1.616610667908501E5 9.366537362855402E4 1.3806227575198424E5 3.006604214050283E5 6.276228752778212E5 1.1671808653559515E6 1.918161988312256E6 2.7846077154267393E6 3.574416795929212E6 4.066905621344467E6 4.1236884110117047E6 3.7695796876220144E6 3.178970986668875E6 2.5724680181635865E6 2.098155171210911E6 1.778014032947194E6 1.54192648596119E6 1.306157852249999E6 1.0334287857592802E6 7.420649476921574E5 4.7615341276737093E5 2.7014763165031234E5 1.31696113790769E5 4.402202266802485E4 -2.4431324961103513E4 -1.1343747695423091E5 -2.676084481699654E5 -5.282596363371674E5 -9.138048334157642E5 -1.3937841530556579E6 -1.876397976062049E6 -2.2312653563724887E6 -2.3477155311302734E6 -2.1970508241193923E6 -1.8555578755682637E6 -1.46963561420468E6 -1.1848177585739691E6 -1.081081716932984E6 -1.1457788826497763E6 -1.2906318805747596E6 -1.3998832246780721E6 -1.3861836789332945E6 -1.2278671597956386E6 -9.705612974476021E5 -6.975904822442234E5 -4.923430467769845E5 -4.1494240746985393E5 -4.972281473948482E5 -7.438363330322754E5 -1.1285726599942436E6 -1.5897842597645374E6 -2.0376370227508508E6 -2.3782541133208955E6 -2.543075276634315E6 -2.5060823661178243E6 -2.2830806810983885E6 -1.9209997419025188E6 -1.4856383519627599E6 -1.0480712974676128E6 -6.680966507147899E5 -3.797267155779998E5 -1.870711020474274E5 -7.267631699222003E4 -1.1635100117165146E4 1.7285233169068033E4 2.7406042993788324E4 2.5085456693349093E4 1.2188322225883594E4 -1.2073694771612545E4 -4.972162656284314E4 -1.0190268793877543E5 -1.6622634981857275E5 -2.356588498791236E5 -3.012157373079606E5 -3.575798481982246E5 -4.0676800843000994E5 -4.549547296887557E5 -5.03479722406062E5 -5.419492176895257E5 -5.512981622880269E5 -5.16125620132779E5 -4.365839864671103E5 -3.30027674819827E5 -2.2160402074677256E5 -1.3175473057825872E5 -6.924734070021288E4 -3.214585106894955E4 -1.317490791043865E4 -4.766263599230172E3 -1.5218414382807118E3 -4.288426517116091E2 -1.0664778420180971E2 -2.340588082692297E1 -4.533299418695042 -7.748516413678496E-1 -1.1687905176422825E-1 -1.5558523644341925E-2 -1.8277360439066977E-3 -1.8948370066831748E-4 -1.733578369574327E-5 -1.3996785785183405E-6 -9.973012303667584E-8 -6.271011392916367E-9 -3.4798619684537177E-10 -1.7041178941875445E-11 -7.364621754237862E-13 -2.808758800619466E-14 -9.453478390815023E-16 -2.8079024461615025E-17 -7.360131679157028E-19 -1.7025596756994044E-20 -3.4756200317715247E-22 -6.261457394202244E-24 -9.954782086975249E-26 -1.396694024676392E-27 -1.7293543168888984E-29 -1.8896435055249813E-31 -1.8221703086061535E-33 -1.5506409254315195E-35 -1.1645193460254113E-37 -7.717832757813649E-40 -4.513954826722459E-42 -2.3298729727646764E-44 -1.0612567560476247E-46 -4.2660101286106195E-49 -1.513339912239677E-51 -4.737664249157838E-54 -1.3088963690358241E-56 -3.191239771752366E-59 -6.866363618942679E-62 -1.3037891143453059E-64 -2.1847467029194245E-67 -3.2307847496462E-70 -4.216267390170337E-73 -4.855807442285115E-76 -4.935236361420454E-79 -4.426573169005961E-82 -3.50380983416069E-85 -2.4475219583999462E-88 -1.5087797832157417E-91 -8.208018093130503E-95 -3.940614433520378E-98 -1.6695628480483566E-101 -6.242445939676158E-105 -2.0597760194153457E-108 -5.997888595794951E-112 -1.5413099496872889E-115 -3.4953829107196494E-119 -6.995402774311064E-123 -1.23550321803731E-126 -1.9256982094430385E-130 -2.6487792277055277E-134 -3.215262882177938E-138 -3.444295479093102E-142 -3.2560982881550976E-146 -2.716488056937374E-150 -2.0000059315833105E-154 -1.2994750847624294E-158 -7.451055873869593E-163 -3.770343101192182E-167 -1.68367054882394E-171 -6.635085861361291E-176 -2.307539632937392E-180 -7.082147708158504E-185 -1.918200418479467E-189 -4.5849665558023863E-194 -9.671449145384608E-199 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInDonor 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen 13 1.0547350990138542 9.991744656191353E-1 3.1804687679099386E-1 3.137847385639101E-1 2.570317752585918E-1 2.563273933413742E-1 1.7753972946619426E-1 1.6752448757667285E-1 1.6097207742042732E-1 1.565070228232402E-1 5.1492652665977225E-2 9.331228623930408E-3 8.256004141004651E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.499395720713851E-3 > 3.3372354484999375E-4 > 6.554968698854356E-5 > 1.1362334995803113E-5 > 1.7381119672428103E-6 > 2.3463948849678491E-7 > 2.7953593783254658E-8 > 2.938917462952756E-9 > 2.7267813955728867E-10 > 2.232679825334586E-11 > joelib2.feature.types.atomlabel.AtomFreeOxygenCount 197 9.0694506534E-132 5.090219735092351E-128 2.521188215084533E-124 1.1020142140354213E-120 4.2509139495436904E-117 1.4470736018591416E-113 4.347224994424779E-110 1.1525155796678499E-106 2.696464341381098E-103 5.567442595153168E-100 1.0144484990342548E-96 1.6312384503886894E-93 2.314824580637683E-90 2.8988911658929636E-87 3.203752262851171E-84 3.1246338325262883E-81 2.6893821963547075E-78 2.0427683008612156E-75 1.369300870248253E-72 8.100127372984484E-70 4.228613596358593E-67 1.9481273582450075E-64 7.920450399043296E-62 2.8418136869256847E-59 8.998176639627186E-57 2.514355124483204E-54 6.2002886638494666E-52 1.3493058126893633E-49 2.591326062915413E-47 4.3918441948081273E-45 6.568783920329016E-43 8.670341773347794E-41 1.0099518010304532E-38 1.0381934118816774E-36 9.418225380783674E-35 7.540030092845096E-33 5.327092881779004E-31 3.3213959271274473E-29 1.8275287515755508E-27 8.874031733551261E-26 3.802690032897376E-24 1.4380502605578424E-22 4.799217069589154E-21 1.4134482480088694E-19 3.6736909625156945E-18 8.426331052986664E-17 1.705640914374988E-15 3.04684164137177E-14 4.803141151192092E-13 6.682115934757652E-12 8.203814900094671E-11 8.888549376928831E-10 8.498829475280898E-9 7.17134359976207E-8 5.340170667373977E-7 3.5093196835948208E-6 2.0351851143998166E-5 1.0415930955717718E-4 4.704413169913447E-4 1.8751068119808468E-3 6.595682714944762E-3 2.0474188138515793E-2 5.608759439538504E-2 1.355938921034986E-1 2.8928547626915524E-1 5.446610553567125E-1 9.049804679764212E-1 1.326982753746933 1.717135397024153 1.9609069822445733 1.976162413383901 1.757524817758559 1.3794103736095904 9.554296150841266E-1 5.840057185137507E-1 3.1502766219445066E-1 1.4996622891246372E-1 6.300157996390202E-2 2.335729795589714E-2 7.641998542313903E-3 2.20650283591693E-3 5.622315584066284E-4 1.2642679782778733E-4 2.50885895726663E-5 4.393661002004127E-6 6.790316753488124E-7 9.261188240916898E-8 1.1146963510023663E-8 1.1840216320201149E-9 1.1098796391876405E-10 9.181324166741272E-12 6.702671703785898E-13 4.318210059735678E-14 2.4551202655940954E-15 1.2318418862189017E-16 5.454442315716559E-18 2.1313703936815233E-19 7.349887543110944E-21 2.236740746816118E-22 6.007085236172449E-24 1.4237217803600615E-25 2.9778283035083495E-27 5.496514369455509E-29 8.953405860917058E-31 1.2870705862952958E-32 1.6327874322159074E-34 1.8279744540054345E-36 1.8060251140478677E-38 1.5746739319111547E-40 1.2116318485459824E-42 8.227424636694253E-45 4.930265815528483E-47 2.607293648941273E-49 1.2168099388390478E-51 5.011511597361543E-54 1.821494737431704E-56 5.84252112989605E-59 1.653810909155109E-61 4.131279735895542E-64 9.107444701014153E-67 1.771828458475314E-69 3.042005483565273E-72 4.609050876276384E-75 6.162773426690002E-78 7.272003684276555E-81 7.572602648061725E-84 6.959041677744407E-87 5.643738669564758E-90 4.039220332162525E-93 2.5511816447766145E-96 1.4219961126161164E-99 6.994692493944343E-103 3.036351414467009E-106 1.163184564310583E-109 3.9324066058763575E-113 1.17322522868588E-116 3.0889975189122574E-120 7.177396116507408E-124 1.4717344674918445E-127 2.66320867273675E-131 4.252987650123653E-135 5.993717043425069E-139 7.45438022905446E-143 8.181633773683031E-147 7.924679736799605E-151 6.773865886095786E-155 5.109808891271273E-159 3.4016208997088E-163 1.9983904906760547E-167 1.0360673491846618E-171 4.740332553748177E-176 1.9140039197122571E-180 6.820088733991319E-185 2.1446203233912253E-189 5.9514665785502E-194 1.4575074076364791E-198 3.1500012930538544E-203 6.007916432567156E-208 1.0112306492038742E-212 1.502068555876361E-217 1.968985306152044E-222 2.2777622203839446E-227 2.3253454772914823E-232 2.0949794872942803E-237 1.6656557733073867E-242 1.168702367146367E-247 7.236620242542637E-253 3.9544021303937334E-258 1.9069489632734798E-263 8.115410606073842E-269 3.047860715507083E-274 1.0101664118031261E-279 2.9546355682968034E-285 7.626549773155922E-291 1.7372626632814662E-296 3.492336257883754E-302 6.195549190710142E-308 9.699665462E-314 1.3401E-319 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 2.2857584751610493E-2 > 5.087116295121539E-3 > 9.991396341245892E-4 > 1.7317847130799238E-4 > 2.6489563993098656E-5 > 3.575764530383809E-6 > 4.259672477263729E-7 > 4.478130002855387E-8 > 4.1546111313713E-9 > 3.4015531176624235E-10 > joelib2.feature.types.atomlabel.AtomIsHydrogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > bond label versionID -354357663 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.4532959071622797E-1 > 1.5278662228693965E-1 > 1.6187411549721797E-1 > 1.75969577694941E-1 > 3.05329880123951E-1 > 3.0736891510075914E-1 > 9.991618216264953E-1 > 1.007176296389558 > 1.0521713524150003 > 1.0576947141836663 > 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label ? 64-bit floating point IEEE 754 double 13 2.022928683453326 2.035181170636783 1.0224093580464648 1.036461654877363 2.0404597191055545 2.021741553979458 9.951745773857892E-1 5.625036829880411E-1 1.0311379997490984 4.718997909554006 2.021070959774674 2.0404531946519344 4.618146202464175 > 0.0 > 0.0 > 0.0 > 0.0 > 1.2518654607228407E-2 > 0.0 > 2.0534836336776885E-2 > 0.0 > 6.923302323277607E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 1.1894309123652894E1 > 0.0 > 1.1999626771302086E1 > 0.0 > 1.2114138424207868E1 > 0.0 > 1.2158379768942451E1 > 0.0 > 0.0 > 1.2177015532244546E1 > 0.0 > 0.0 > 1.2319712264843627E1 > 0.0 > 1.599813060799105E1 > 0.0 > 0.0 > 1.6000054402619114E1 > 0.0 > 0.0 > 1.6011893083832703E1 > 0.0 > 0.0 > 1.60160287964956E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > c1cc(c(cc1)OC(=O)C)C([O-])=O > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInConjEnvironment 13 1.3192365082420743 1.2411365207246547 1.228260725009529 1.150154783140773 1.1333629314591989 9.991734401321419E-1 8.683860440927411E-1 8.527857883303248E-1 7.788827820201278E-1 7.693437354646814E-1 6.923302323277607E-1 2.0534836336776885E-2 1.2518654607228407E-2 > 2.3076923076923078E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsSulfur 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomFreeElectronsCount 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0 > 8.107806971812111E-4 > 8.8913661149801E-3 > 5.205220873713503E-2 > 4.0 > 8.0 > 1.4E1 > 2.2E1 > 2.4E1 > 1.8E1 > 2.0E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.730003715687261E-203 > 3.1908068031169876E-198 > 0.0 > 1.3350542232006233E-193 > 0.0 > 4.929586489957141E-189 > 0.0 > 1.606331836212232E-184 > 0.0 > 4.619268779808821E-180 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 1.172261197087383E-175 > 9.999999999999807E-4 > 2.6253592288604162E-171 > 1.000000000000013E-3 > 5.188792140762398E-167 > 9.050175494388726E-163 > 1.3930314400007986E-158 > 1.892247874623332E-154 > 0.0 > 2.2683409031093783E-150 > 0.0 > 2.399671603863429E-146 > 0.0 > 2.2403119264704007E-142 > 0.0 > 1.845773300902331E-138 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.342027510502827E-134 > 8.611080869416712E-131 > 4.876038289826664E-127 > 2.436630841928628E-123 > 1.074547348850469E-119 > 4.18190889444677E-116 > 0.0 > 1.4362722434851307E-112 > 0.0 > 4.353235462047537E-109 > 1.9353E-320 > 1.1643960922617888E-105 > 1.416990529E-314 > 2.748542839885521E-102 > 9.155067268723795E-309 > 5.2199858004336113E-303 > 2.6265779453423413E-297 > 1.166338078651481E-291 > 4.570585167396187E-286 > 1.5806377390337273E-280 > 0.0 > 13 > 1.9263245270144215E-204 > 9.132189945092155E-200 > 5.725553430844504E-99 > 3.8206179123033746E-195 > 1.0525569991772648E-95 > 1.410605161651387E-190 > 1.7076032213552924E-92 > 4.59611111548225E-186 > 2.4447896457623567E-89 > 1.32156570593131E-181 > 3.0889382031159703E-86 > 3.444214038538939E-83 > 4.823986431458504E-275 > 3.389098844878807E-80 > 1.299250815420452E-269 > 2.943008582240174E-77 > 3.088112464402617E-264 > 2.2553399451512985E-74 > 6.477484885863793E-259 > 1.5252663374991814E-71 > 1.1990378648827327E-253 > 1.958720991222302E-248 > 2.8237448176905847E-243 > 3.592456399433957E-238 > 4.03339499223406E-233 > 3.9963470243752417E-228 > 3.3535145182437857E-177 > 7.50973844129079E-173 > 1.4840981411389198E-168 > joelib2.feature.types.atomlabel.AtomFreeOxygenCount 13 2.0326768465651868 1.0625372561652764 3.081121594158628E-1 3.0594439343048385E-1 1.7091266956773415E-1 1.665068584733568E-1 1.513669716549285E-1 1.4689652008032172E-1 5.8979895362470516E-2 2.6966251850033245E-2 1.0000000000002886E-3 1.0000000000000054E-3 5.594588343527484E-4 > 2.5882940912674325E-164 > 3.983619140815266E-160 > 5.410721614405236E-156 > 9.103167824048004E-69 > 6.485534274242102E-152 > 4.79460245527415E-66 > 6.860401253678336E-148 > 2.2285677823251344E-63 > 6.404223298345326E-144 > 9.141390940001458E-61 > 5.275900598607553E-140 > 3.309115357467591E-58 > 1.0571210533406047E-55 > 3.494369464766161E-223 > 2.980236487183993E-53 > 2.6964206209682504E-218 > 7.414637495143891E-51 > 1.8361985817873625E-213 > 1.6279546734408777E-48 > 1.1034809630827623E-208 > 3.1543355083840333E-46 > 5.85225488243702E-204 > 2.7390175173010027E-199 > 1.1313046616713877E-194 > 4.12360951782425E-190 > 1.3264432675781184E-185 > 3.7654164535748656E-181 > 3.835658490925734E-136 > 2.460914077015513E-132 > 1.3933690454315828E-128 > 6.962241050338051E-125 > 3.070047837707615E-121 > 1.1946877749781515E-117 > 5.393698310497138E-44 > 4.102767308617687E-114 > 8.139141664777171E-42 > 1.2434048092107842E-110 > 1.0838863683341893E-39 > 3.325533974050014E-107 > 1.273802483660506E-37 > 7.849164391536474E-104 > 1.3210936910416464E-35 > 1.2091448655302209E-33 > 9.433015367354408E-177 > 9.766439042575961E-32 > 2.0854570869437797E-172 > 6.961572361048429E-30 > 4.068788947886482E-168 > 4.379168235539984E-28 > 7.005550344106586E-164 > 2.4310232273023523E-26 > 1.0644678362188673E-159 > 1.4273682039047062E-155 > 1.6890895797512044E-151 > 1.7639348351373855E-147 > 1.6256445075314504E-143 > 1.322153304751794E-139 > 1.634928071595456E-100 > 3.0052947050742373E-97 > 4.87515773111911E-94 > 6.979165008330854E-91 > 8.817215414964699E-88 > 9.83043250690536E-85 > 1.1909671345403847E-24 > 9.672238348327226E-82 > 5.149008822405472E-23 > 8.398361106237367E-79 > 1.9645391370130713E-21 > 6.43539617423262E-76 > 6.614711763988878E-20 > 4.351802943350241E-73 > 1.965505911030293E-18 > 5.154077851661447E-17 > 9.489672801225197E-136 > 1.1927262693460365E-15 > 6.010821785503872E-132 > 2.4358121097414973E-14 > 3.35992555457862E-128 > 4.389954071179499E-13 > 1.657443175367501E-124 > 6.982152960246787E-12 > 7.215406949875374E-121 > 2.77201900050276E-117 > 9.398201775852475E-114 > 2.811943024913168E-110 > 7.424743563013898E-107 > 1.730093561644166E-103 > 2.597026283237412E-70 > 1.3677183007912545E-67 > 6.356677243205748E-65 > 2.6072150449652082E-62 > 9.437060428149567E-60 > 3.01446196228524E-57 > 9.800132165434729E-11 > 8.497595812406628E-55 > 1.2139133832228427E-9 > 2.113953946414704E-52 > 1.3269564260247977E-8 > 4.640963610886069E-50 > 1.2800850495085956E-7 > 8.991538214716967E-48 > 1.0897683743184613E-6 > 8.187339655736343E-6 > 5.428310596640239E-5 > 3.176142119917288E-4 > 1.6400182680193192E-3 > 7.47328061199108E-3 > 1.5373509316670133E-45 > 2.3196647670026504E-43 > 3.088805960028434E-41 > 3.629687341680151E-39 > 3.764098649512653E-37 > 3.444815500654939E-35 > 0.0 > 3.0053038311194345E-2 > 2.7821729654240113E-33 > 0.0 > 1.0665500798193436E-1 > 1.9829669483431396E-31 > 0.0 > 3.3403535457990874E-1 > 1.2472686732472206E-29 > 0.0 > 9.232662928572741E-1 > 6.9233732136210455E-28 > 0.0 > 2.2521375094859204 > 0.0 > 4.848596911263279 > 0.0 > 9.213612324340012 > 1.5456623299007111E1 > 2.289944166940353E1 > 2.9982401341582847E1 > 7.980204659668411E-24 > 1.8835833342118002E-25 > 3.9234565120845944E-27 > 7.212171435141122E-29 > 1.1699746014974385E-30 > 1.6749429554979555E-32 > 3.3914753282845917E-26 > 2.1161029932271595E-34 > 1.466130979352685E-24 > 2.3593196054516106E-36 > 5.593325179983997E-23 > 0.0 > 2.321399817383495E-38 > 1.883131104150894E-21 > 0.0 > 2.0157019199902687E-40 > 5.595053386554517E-20 > 0.0 > 1.467037120593602E-18 > 0.0 > 3.474082057836403E1 > 3.394619969151556E-17 > 0.0 > 3.5720383970616E1 > 6.931933880895065E-16 > 0.0 > 3.275913490960076E1 > 1.2491967748212947E-14 > 0.0 > 2.7053350273205638E1 > 1.9866460250368865E-13 > 0.0 > 2.0451599778379325E1 > 0.0 > 1.4515934093478428E1 > 0.0 > 9.990389704939364 > 6.888638752764825 > 4.925257892599959 > 3.881855531834828 > 2.788196209590428E-12 > 3.453340367371534E-11 > 3.7745803444201616E-10 > 0.0 > 3.6409209026688136E-9 > 0.0 > 3.099325474968102E-8 > 0.0 > 2.328287886108832E-7 > 0.0 > 1.5435477805415901E-6 > 0.0 > 9.03063083704228E-6 > 0.0 > 4.6626424628933676E-5 > 0.0 > 2.1245401139667567E-4 > 0.0 > 0.0 > 0.0 > 8.543229512038267E-4 > 3.0318973116472744E-3 > 9.496507696042466E-3 > 0.0 > 2.6255090650856103E-2 > 0.0 > 6.408387982183435E-2 > 0.0 > 1.3814623348165275E-1 > 0.0 > 2.632197961586448E-1 > 0.0 > 4.4396000063766744E-1 > 0.0 > 6.648002047775822E-1 > 0.0 > 8.887736663635784E-1 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInRingsCount 7 1.2E1 1.2E1 1.2E1 6.0 0.0 0.0 0.0 > 1.0717514141587692 > 1.1861908067504705 > 1.2362760412539384 > 0.0 > 1.24930627630952 > 0.0 > 1.2483933079555303 > 0.0 > 1.2305734955844831 > 0.0 > 1.1712512367308028 > 0.0 > 1.0517012545483342 > 0.0 > 8.852111718755108E-1 > 0.0 > 7.196243750084155E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsPolarHydrogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.456125588312695E-4 > 9.99999999999946E-4 > 9.53996150605844E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0670687364872285E-203 > 5.059060676963739E-199 > 2.116706148376631E-194 > 7.815638166852884E-190 > 2.5467218214045115E-185 > 7.323383289529987E-181 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.858468526538837E-176 > 0.0 > 4.1620936438939535E-172 > 0.0 > 8.22586683492531E-168 > 0.0 > 1.4347118741328028E-163 > 0.0 > 2.2083143849734786E-159 > 2.9996480444735385E-155 > 3.5957781673106894E-151 > 3.80389632788092E-147 > 0 > 3.551220538112909E-143 > 2.925767464321731E-139 > 2.1272334776357953E-135 > 1.3649090172485102E-131 > 7.728681982336919E-128 > 3.862071970226811E-124 > 1.7031326652791184E-120 > 6.628111188673854E-117 > 2.276377490901588E-113 > 6.899410267782682E-110 > 1.8454099142377471E-106 > 4.3559904504055805E-103 > 9.073903979126238E-100 > 1.6680713767404138E-96 > 2.7061276068645233E-93 > 3.8743165716835314E-90 > 4.895027401661614E-87 > 5.457934771640092E-84 > 5.370500304966415E-81 > 4.663525338921508E-78 > 3.5737743442890403E-75 > 2.416868956363136E-72 > 1.4424217778595648E-69 > 7.597043775372018E-67 > 3.531101307620908E-64 > 1.448401337579157E-61 > 5.243011948496031E-59 > 1.6748887612265993E-56 > 4.7217640367940326E-54 > 1.1747238399045713E-51 > 2.5791730105677787E-49 > 4.99733379949469E-47 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 8.544948190410155E-45 > 1.2894179124678627E-42 > 1.717082472333428E-40 > 2.0179100426120356E-38 > 2.0927899404020546E-36 > 1.9154140431018087E-34 > 1.547080406821628E-32 > 1.1027480424507373E-30 > 6.936699733426174E-29 > 3.850726615188009E-27 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.886451605328907E-25 > 8.15571123917837E-24 > 3.1116533136376273E-22 > 1.0476923136599609E-20 > 3.113074416302767E-19 > 8.163162424001313E-18 > 1.8890374341285154E-16 > 3.857766005054081E-15 > 6.952554322410763E-14 > 1.105773282337868E-12 > atom label versionID -1379037236 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.552033131173281E-11 > 1.9224235624722111E-10 > 2.1014079827228633E-9 > 2.0271453594572192E-8 > 1.725729202355038E-7 > 1.2965035162582255E-6 > 8.595836489263203E-6 > 5.029400152303204E-5 > 2.596917989973936E-4 > 1.1833550683175503E-3 > joelib2.feature.types.atomlabel.AtomIsAntiClockwise 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.758699624394642E-3 > 1.688810904467218E-2 > 5.2893158250747904E-2 > 1.4620293031828518E-1 > 3.5667714450997523E-1 > 7.680787520599461E-1 > 1.4603060527243996 > 2.4523386625943076 > 3.640757882481939 > 4.786478740888242 > 3.2768245758293274E3 > 7.292781571308689E2 > 1.4323409654806974E2 > 2.48263465409101E1 > 3.7974529919651516 > 5.126077795129905E-1 > 6.1064832815090224E-2 > 0.0 > 6.419635131217289E-3 > 0.0 > 5.955835729783836E-4 > 0.0 > 4.8762758957933445E-5 > 0.0 > 0.0 > 0.0 > 0.0 > 5.567442595153168E-100 > 0.0 > 2.696464341381098E-103 > 0.0 > 1.1525155796678499E-106 > 0.0 > 4.347224994424779E-110 > 1.4470736018591416E-113 > 4.2509139495436904E-117 > joelib2.feature.types.IntrinsicState 7 1.1072222222222223E2 9.177777777777776E1 1.271111111111111E2 1.172222222222222E2 1.2322222222222223E2 1.0E2 7.0E1 > 1.1020142140354213E-120 > 2.521188215084533E-124 > 5.090219735092351E-128 > 9.0694506534E-132 > 5.5909362621306675 > 5.838602990164297 > 5.513246883082596 > 4.797203483475746 > 3.952021691271677 > 3.1753825146853183 > 2.53884215577005 > 2.0301954917644895 > 1.6386348587042672 > 1.4047422433007766 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsNitroOxygen 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.192631084899241 > 2.3240304223050585 > 2.347213377713061 > 0.0 > 0.0 > 0.0 > 0.0 > 4.153967806269854E-3 > 0.0 > 1.210108379414788E-3 > 0.0 > 3.1119288358518403E-4 > 0.0 > 7.127978537693052E-5 > 0.0 > 1.8457371869261722E-5 > 0.0 > 2.605416393069938E-5 > 0.0 > 1.1358540328280844E-4 > 4.8006191928980167E-4 > 1.796308494939022E-3 > 5.9323006478676586E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 1.7289404895085386E-2 > 0.0 > 4.446826427728974E-2 > 0.0 > 1.0093307768478652E-1 > 0.0 > 2.0217623330679518E-1 > 0.0 > 3.573881204591476E-1 > 0.0 > 5.575249352281781E-1 > 0.0 > 7.675483527057391E-1 > 9.325610810144359E-1 > 1.0000740171655165 > 9.470892899418087E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 7.937170404127832E-1 > 0.0 > 5.937263333254466E-1 > 0.0 > 4.0996519507792695E-1 > 0.0 > 2.920929984443239E-1 > 0.0 > 2.67317608276294E-1 > 0.0 > 3.408512130433963E-1 > 0.0 > 4.9669947142172477E-1 > 6.96036166493327E-1 > 8.805204241043662E-1 > 9.885350519992304E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 9.807253574607553E-1 > 0.0 > 8.589308693966695E-1 > 0.0 > 6.639211669690069E-1 > 0.0 > 4.5289369869370877E-1 > 0.0 > 2.726410367648814E-1 > 0.0 > 1.4484377701812995E-1 > 0.0 > 6.790812874389213E-2 > 2.8096802789948253E-2 > 1.025900495392376E-2 > 3.305725343629662E-3 > joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum 2.336736111111112 > 9.400295158544641E-4 > 2.3590092206749518E-4 > joelib2.feature.types.atomlabel.AtomInDonor 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 5.2244725833175075E-5 > 1.0224152209279783E-5 > 1.8762170965535177E-6 > 1.1220988277082825E-6 > 5.625347247076046E-6 > 3.228556257116446E-5 > 1.6453397055851468E-4 > 7.400670632724596E-4 > joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated 7 2.0E1 1.8E1 2.4E1 2.2E1 1.4E1 8.0 4.0 > 2.9376557348074804E-3 > 1.0290676827078847E-2 > 3.181267397422019E-2 > 8.678998314639445E-2 > 2.089547401462006E-1 > 4.439642961829059E-1 > 8.32447890988866E-1 > 1.3774608479269945 > 2.0114751149546417 > 2.5921686788447715 > 2.947983494742576 > 2.9586938623172143 > 2.6205244020734804 > 2.0482812041717002 > 1.412876317498653 > 8.600662497133714E-1 > 4.6203285576818265E-1 > 2.1904180440962578E-1 > 9.164195620373511E-2 > 3.3835678372158125E-2 > 1.1024746679043053E-2 > 3.170118850928124E-3 > 8.044437174570601E-4 > 1.8014780635612255E-4 > joelib2.feature.types.atomlabel.AtomIsPositive 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 3.5602089382521095E-5 > 6.209193418600392E-6 > 9.556702904028434E-7 > 1.298058232038892E-7 > 1.555942203124595E-8 > joelib2.feature.types.atomlabel.AtomValenceSum 197 6.096880001603457E-10 7.446489201750741E-9 8.026175919706941E-8 7.634471506897163E-7 6.408589831778485E-6 4.7474365369781556E-5 3.103623653284721E-4 1.7905734140671284E-3 9.11650562956879E-3 4.096169040222265E-2 1.62420383168008E-1 5.683506805383114E-1 1.7551144090734643 4.7830803077493815 1.1503317517035967E1 2.4414719320685997E1 4.5729195177329586E1 7.558725497023761E1 1.1025969410303877E2 1.419378382354534E2 1.6124742337420693E2 1.6165925637768532E2 1.4302817097754837E2 1.116750071803267E2 7.694944518170793E1 4.6793567963125895E1 2.5121722751966715E1 1.1945904807363192E1 5.1853416407720605 2.583019164720042 2.898648909306544 6.40624445724636 1.4946352514882292E1 3.144905778198687E1 5.854748621413766E1 9.626496247032655E1 1.3986038503980143E2 1.7982956493845188E2 2.053496200682374E2 2.098621721234604E2 1.9505156304093396E2 1.6992254851308778E2 1.4527211161821114E2 1.2751170739413455E2 1.1616032879060461E2 1.0619388526198334E2 9.275475793883079E1 7.453397057648465E1 5.391922267829359E1 3.474863613173635E1 1.989084035182921E1 1.0240309078189863E1 5.216620630352243 3.9108587664359837 6.029764729917868 1.2212629978213348E1 2.3597110790421517E1 4.070120327180234E1 6.20629583654146E1 8.357577558802156E1 9.946883589211666E1 1.0492294595564762E2 9.889817833026517E1 8.521227758438442E1 7.096093995183033E1 6.314921839552453E1 6.540156187140666E1 7.633069893187586E1 9.022211825225341E1 9.973525744483668E1 9.940780268822078E1 8.815392081233526E1 6.937580149416462E1 4.883905526401374E1 3.192146359920309E1 2.1928940463187363E1 1.9954241389048363E1 2.5537623296036703E1 3.721047002895596E1 5.267743995847257E1 6.899196788285802E1 8.30247672814914E1 9.209200182329661E1 9.443847412373849E1 8.951078524951733E1 7.813774527068358E1 6.2547363719642E1 4.5943556926410736E1 3.1588562943690096E1 2.1789201062674024E1 1.729997000859758E1 1.7326694971489434E1 1.9975672791284094E1 2.2942725117770642E1 2.4297955862730642E1 2.3154383674878456E1 1.991735907616061E1 1.5950921376433094E1 1.2838209651384231E1 1.164819514765367E1 1.2561305417778518E1 1.4968918113656033E1 1.7938671879840395E1 2.077864516181456E1 2.335010649443331E1 2.588748525134575E1 2.8445063134891715E1 3.04580382566974E1 3.0878550286345963E1 2.8851166884922108E1 2.437797162172515E1 1.8417033168331923E1 1.2362409711642536E1 7.348666962656043 3.8618320111029427 1.7925816019235952 7.346378885193412E-1 2.6575384944813896E-1 8.484939023054908E-2 2.390870963417123E-2 5.945513461864314E-3 1.3047945922680048E-3 2.527035396181857E-4 4.319120369905327E-5 6.514683094200365E-6 8.671712717255636E-7 1.0186614393635177E-7 1.0560102807241566E-8 9.660946325090165E-10 7.799816930741331E-11 5.557280959338665E-12 3.494246155518682E-13 1.9389108116902938E-14 9.49457132358936E-16 4.1030431280920914E-17 1.56476813659005E-18 5.266318208946339E-20 1.564146370514263E-21 4.099783057398654E-23 9.483257701303484E-25 1.9358309065943301E-26 3.4873093738429984E-28 5.544044734613293E-30 7.778147338518532E-32 9.630277377026418E-34 1.0522395407600383E-35 1.0146204932128536E-37 8.633876519736906E-40 6.48367485040936E-42 4.2968462335423377E-44 2.512994790512053E-46 1.2970196481761835E-48 5.907649392579699E-51 2.374630608771267E-53 8.423461613028649E-56 2.6369283627070255E-58 7.284827171586287E-61 1.7760425450269844E-63 3.8212079111818554E-66 7.255396684989713E-69 1.215723599276242E-71 1.7977186461959056E-74 2.345966411248237E-77 2.7016870891175118E-80 2.745753184108738E-83 2.462641168161217E-86 1.9491890620571396E-89 1.3615073396325129E-92 8.392651680628921E-96 4.565534217253115E-99 2.1917811924348184E-102 9.285728485889478E-106 3.4717461014683064E-109 1.1454948028216926E-112 3.3354273119108913E-116 8.570832920051439E-120 1.9436039291621578E-123 3.8896067804141885E-127 6.869368585569148E-131 1.0706342479583337E-134 1.472579107665503E-138 1.787431175444581E-142 1.914666827996793E-146 1.809965466285981E-150 1.5099430073987104E-154 1.111639608541749E-158 7.222385423921093E-163 4.141050246051504E-167 2.095335302988528E-171 9.356420917718433E-176 3.6870511545265122E-180 1.2822176946995482E-184 3.935116185625068E-189 1.0657774919083312E-193 2.5473505837769963E-198 5.373089640104163E-203 0.0 > 1.645909454271805E-9 > 0.0 > 0.0 > 0.0 > 1.53649663431115E-10 > 4.20286E-318 > 1.2658157085640694E-11 > 3.09974460514E-312 > 9.202854224254402E-13 > 2.0179459897733155E-306 > 5.904563517140822E-14 > 1.159328075030358E-300 > 3.3432299526432888E-15 > 1.67054390266232E-16 > 7.366526106531346E-18 > 2.8666902229696003E-19 > 9.844915488887919E-21 > 2.9837086529715335E-22 > 5.877821022994983E-295 > 2.6299019212643992E-289 > 1.0384269162174938E-283 > 3.618474451480681E-278 > 1.1127260985499503E-272 > 3.0197029823769274E-267 > 7.231915968530995E-262 > 1.5284657246385918E-256 > 2.8508293877754284E-251 > 4.692453089328597E-246 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.816192420019373E-241 > 8.737696067228455E-236 > 9.884739214489651E-231 > 9.868398704337253E-226 > 8.694434678966215E-221 > 6.760038979121463E-216 > 4.638421820375706E-211 > 2.808694292448851E-206 > 1.5009004650532184E-201 > 7.078031683913229E-197 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -1800317130 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.9456849938429578E-192 > 1.0818655508634365E-187 > 3.5064969989813234E-183 > 1.0029674546355705E-178 > 2.5317067516990966E-174 > 5.639662938163808E-170 > 1.1086796782408577E-165 > 1.9234115313004413E-161 > 2.9447710402184697E-157 > 3.978726085744398E-153 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 5.594588343527484E-4 > 0.0 > 1.0000000000000054E-3 > 0.0 > 1.0000000000002886E-3 > 0.0 > 1.499395720713851E-3 > 0.0 > 3.3372354484999375E-4 > 0.0 > 6.554968698854356E-5 > 1.1362334995803113E-5 > 1.7381119672428103E-6 > 2.3463948849678491E-7 > 2.7953593783254658E-8 > 2.938917462952756E-9 > 2.7267813955728867E-10 > 2.232679825334586E-11 > 4.744055256930303E-149 > 4.9919316030219504E-145 > 4.635543953406066E-141 > 3.798795983997408E-137 > 2.7472895033803597E-133 > 1.7533801000590667E-129 > 9.875541295649246E-126 > 4.908614605784418E-122 > 2.1531294986754496E-118 > 8.33478797410106E-115 > 7.593503549612397E-1 > 7.61117588164862E-1 > 0.0 > 9.990000000000006E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.847292942444537E-111 > 8.583866142820633E-108 > 2.2837413285574663E-104 > 5.3619662470716474E-101 > 1.1110009494321893E-97 > 2.0315053673456063E-94 > 3.2781944287050264E-91 > 4.6683631407390465E-88 > 5.866887286459107E-85 > 6.506748906699776E-82 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.368447025824672E-79 > 5.500678004180374E-76 > 4.192876741073629E-73 > 2.8204678760198432E-70 > 1.6743390626460824E-67 > atom label versionID -1492662516 64-bit floating point IEEE 754 double 13 1.201099967956543E1 1.201099967956543E1 1.201099967956543E1 1.201099967956543E1 1.201099967956543E1 1.201099967956543E1 1.201099967956543E1 1.599899959564209E1 1.201099967956543E1 1.599899959564209E1 1.201099967956543E1 1.599899959564209E1 1.599899959564209E1 > 8.771600651952257E-65 > 4.055341972202743E-62 > 1.654585841605487E-59 > 5.957503616336214E-57 > 1.893008287679692E-54 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 > 5.308281013377893E-52 > 0.0 > 1.313616170652061E-49 > 0.0 > 2.8687734700805867E-47 > 0.0 > 5.5288806577907976E-45 > 0.0 > 9.403539760103809E-43 > 0.0 > 1.4114279210163015E-40 > 0.0 > 1.8695592504713244E-38 > 0.0 > 2.1854101321093162E-36 > 0.0 > 2.254446122156387E-34 > 0.0 > 2.052390326774943E-32 > 0.0 > 0.0 > 5.778973581043264E-204 > 0.0 > 2.7396569835276465E-199 > 0.0 > 1.1461853736910124E-194 > 0.0 > 4.231815484954161E-190 > 0.0 > 1.378833334644675E-185 > 0.0 > 3.96469711779393E-181 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.6488959342895792E-30 > 1.1690678705869417E-28 > 7.314748399511049E-27 > 4.03898508973125E-25 > 1.9681504645374845E-23 > 8.463646850423217E-22 > 3.211958760448315E-20 > 1.0757109190541605E-18 > 1.0060543554731357E-176 > 3.179321032851601E-17 > 2.252921532387237E-172 > 8.292517163281447E-16 > 4.452294423416759E-168 > 7.764882273802298E-164 > 1.1950857422445796E-159 > 0.0 > 1.6232164843215708E-155 > 0.0 > 0.0 > 1.9456602822726308E-151 > 0.0 > 0.0 > 2.058120376103501E-147 > 0.0 > 0.0 > 1.9212669895035977E-143 > 0.0 > 0.0 > 1.582770179582266E-139 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.908761052241786E-14 > 3.877304776775544E-13 > 6.950587346930237E-12 > 1.0995785528538493E-10 > 1.5351266286629783E-9 > 1.8913649631598925E-8 > 2.0564571465020667E-7 > 1.9732275841070426E-6 > 1.1506975472777202E-135 > 1.6708900840700785E-5 > 7.382742231046539E-132 > 1.2486242786756543E-4 > 4.180107136294748E-128 > 2.0886723151014152E-124 > 9.210143513122845E-121 > 0.0 > 3.5840633249344545E-117 > 0.0 > 0.0 > 1.2308301925853063E-113 > 0.0 > 0.0 > 3.7302144276323527E-110 > 0.0 > 0.0 > 9.976601922150043E-107 > 0.0 > 0.0 > 2.3547493174609423E-103 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.904784214786367E-100 > 0.0 > 9.015884115222712E-97 > 0.0 > 1.462547319335733E-93 > 0.0 > 2.0937495024992563E-90 > 0.0 > 0.0 > 2.6451646244894096E-87 > 1.909092315055977E-204 > 2.949129752071608E-84 > 9.051435435246838E-200 > 0.0 > 2.9016715044981677E-81 > 3.78722559918526E-195 > 0.0 > 2.51950833187121E-78 > 1.3984214734622612E-190 > 0.0 > 1.9306188522697863E-75 > 4.556886188693805E-186 > 0.0 > 1.3055408830050722E-72 > 1.310422886584193E-181 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.791078849712236E-70 > 3.3255841892407257E-177 > 0.0 > 4.1031549023737635E-67 > 7.447964771740872E-173 > 0.0 > 1.9070031729617242E-64 > 1.4720429125885925E-168 > 0.0 > 7.821645134895626E-62 > 2.5675358554290595E-164 > 0.0 > 2.83111812844487E-59 > 3.952080239583004E-160 > 9.04338588685572E-57 > 5.368440939882099E-156 > 0.0 > 2.5492787437219885E-54 > 6.435522240306975E-152 > 0.0 > 6.3418618392441126E-52 > 6.808204638551723E-148 > 0.0 > 1.3922890832658208E-49 > 6.356156715897808E-144 > 0.0 > 2.69746146441509E-47 > 5.236845745524715E-140 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.6120527950010394E-45 > 3.807659955357681E-136 > 0.0 > 6.958994301007951E-43 > 2.443203946756151E-132 > 0.0 > 9.266417880085302E-41 > 1.3834850666115155E-128 > 0.0 > 1.0889062025040453E-38 > 6.913570883061725E-125 > 0.0 > 1.129229594853796E-36 > 3.048902622643424E-121 > 1.0334446501964815E-34 > 1.1865823323236115E-117 > 0.0 > 8.346518896272034E-33 > 4.075354487793149E-114 > 0.0 > 5.9489008450294185E-31 > 1.235225061068325E-110 > 0.0 > 3.741806019741662E-29 > 3.3039996097191234E-107 > 0.0 > 2.0770119640863134E-27 > 7.799146353989082E-104 > 0.0 > 0.0 > 0.0 > 0.0 > 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsPhosphorus 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0174425984853775E-25 > 1.624678160827972E-100 > 0.0 > 4.3983929380580546E-24 > 2.986763290920746E-97 > 0.0 > 1.6779975539951991E-22 > 4.8455988436301E-94 > 0.0 > 5.6493933124526816E-21 > 6.937568732538409E-91 > 0.0 > 1.6785160159663553E-19 > 8.765573393660982E-88 > 4.401111361780807E-18 > 9.773869853396509E-85 > 0.0 > 1.0183859907454668E-16 > 9.617583440804577E-82 > 0.0 > 2.0795801642685194E-15 > 8.351770730527532E-79 > 0.0 > 3.7475903244638844E-14 > 6.4003592928123E-76 > 0.0 > 5.959938075110659E-13 > 4.3285589328990276E-73 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 8.364588628771285E-12 > 2.583422899943317E-70 > 0.0 > 1.0360021102114603E-10 > 1.3606952378335664E-67 > 0.0 > 1.1323741033260483E-9 > 6.324692487066695E-65 > 0.0 > 1.092276270800644E-8 > 2.594365461371987E-62 > 0.0 > 9.297976424904307E-8 > 9.391524226895621E-60 > 3.0002276013438E-57 > 6.984863658326496E-7 > 0.0 > 8.458347252209719E-55 > 4.630643341624771E-6 > 0.0 > 2.104408316130391E-52 > 2.7091892511126842E-5 > 0.0 > 4.62048641423406E-50 > 1.3987927388680102E-4 > 0.0 > 8.95279366916575E-48 > 6.37362034190027E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.530885266698377E-45 > 0.0 > 2.5629688536114798E-3 > 2.3101485160534084E-43 > 0.0 > joelib2.feature.types.atomlabel.AtomIsClockwise 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 9.095691934941821E-3 > 3.076453450757947E-41 > 0.0 > 2.8489523088127397E-2 > 3.615546782110233E-39 > 0.0 > 7.876527195256831E-2 > 3.749823376367707E-37 > 1.9225163946550303E-1 > 3.4321070765734783E-35 > 4.144387004449583E-1 > 0.0 > 2.7721966544520234E-33 > 7.896593884759345E-1 > 0.0 > 1.9760613834552337E-31 > 1.3318800019130024 > 0.0 > 1.2430540619619082E-29 > 1.9944006143327464 > 0.0 > 6.900694364503849E-28 > 2.6663209990907353 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -1423628628 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 0 0 0 0 0 > 2.782171304978676E-79 > 2.2210213918521378E-76 > 0.0 > 1.5647134140902548E-73 > 0.0 > 9.728145549386918E-71 > 0.0 > 5.33750756478184E-68 > 0.0 > 2.5844024086997273E-65 > 0.0 > 1.104320058205512E-62 > 0.0 > 4.16430925027144E-60 > 3.3807165377541414E-26 > 0.0 > 1.3858115498426348E-57 > 3.2152542424763078 > 1.4616315646645201E-24 > 0.0 > 4.069851558372476E-55 > 3.5585724202514064 > 5.576738214907578E-23 > 0.0 > 3.708828123761731 > 1.877741448676435E-21 > 0.0 > 3.7479188289272214 > 5.579618650815373E-20 > 3.7451799238479233 > 1.4631418465416097E-18 > 3.6917204865234536 > 0.0 > 3.385957756294327E-17 > 3.5137537076917025 > 0.0 > 6.914962499285065E-16 > 3.1551037396494475 > 0.0 > 1.246267623445846E-14 > 2.655633312422973 > 0.0 > 1.982193218403374E-13 > 2.158871606316753 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0547903594302858E-52 > 2.4124977892977256E-50 > 0.0 > 4.869460935266719E-48 > 0.0 > 8.673772717020935E-46 > 0.0 > 1.363478768090071E-43 > 0.0 > 1.8914806855780268E-41 > 0.0 > 2.3156271459568563E-39 > joelib2.feature.types.atomlabel.AtomBondOrderSum 2.0450694444444446 > 0.0 > 2.501776697932903E-37 > 2.7822352519685927E-12 > 0.0 > 2.385292506566211E-35 > 3.446314456186832E-11 > 0.0 > 2.0070025965807868E-33 > 3.7672907939261403E-10 > 0.0 > 3.63426487452562E-9 > 0.0 > 3.0939778390000266E-8 > 2.3245078144406985E-7 > 1.5411964930169142E-6 > 9.017750255691471E-6 > 4.6564139813596244E-5 > 2.1218669848380747E-4 > 1.4902784267828983E-31 > 9.765625930790149E-30 > 0.0 > 5.647366127355401E-28 > 0.0 > 2.882073115572236E-26 > 0.0 > 1.2980075951719298E-24 > 0.0 > 5.1589659672362864E-23 > 0.0 > 1.8095112266387012E-21 > 0.0 > 5.601096959268742E-20 > 8.532924757741887E-4 > 0.0 > 1.5300234576408829E-18 > 3.028244007605799E-3 > 0.0 > 3.688385259056766E-17 > 9.48411926428839E-3 > 0.0 > 2.621297640519993E-2 > 0.0 > 6.393649966993381E-2 > 1.3762412339590888E-1 > 2.614288213772827E-1 > 4.382536622178739E-1 > 6.483519668291223E-1 > 8.464655763941322E-1 > 8.327818620642096E-3 > 1.8534443696430203E-3 > 3.6403324389828E-4 > 6.309801958972777E-5 > 9.651695324871133E-6 > 1.3028807641628577E-6 > 1.552097262266848E-7 > 7.84671097013419E-16 > 1.6317228157849986E-8 > 1.4731678215793208E-14 > 1.5138645945497113E-9 > 2.440787565555407E-13 > 1.2394838445732502E-10 > 3.5687894856053786E-12 > 4.604951605448399E-11 > 5.243755131145667E-10 > 5.2695427582193124E-9 > 4.673224756111017E-8 > 9.752612290047724E-1 > 3.657409861689708E-7 > 9.916212100473402E-1 > 2.526061204444923E-6 > 8.897824699011847E-1 > 7.045877248901161E-1 > 4.9237896384819113E-1 > 3.0365266506825245E-1 > 1.6526005538958344E-1 > 7.937283282179684E-2 > 3.364256166262477E-2 > 1.258402081107439E-2 > 1.5396694360757778E-5 > 8.281799954953599E-5 > 3.931299836908304E-4 > 1.646884162289492E-3 > 6.088471410879278E-3 > 1.986453354856315E-2 > 5.7198974243174425E-2 > 1.4536896801865512E-1 > 3.2614116148627537E-1 > 6.461960733596551E-1 > 1.1317290564110563 > 1.755611669410733 > 2.4232451494542895 > 3.0055179043360716 > 3.417254386333094 > 3.691167519400617 > 3.9767974028606394 > 4.437344224662844 > 5.103266360126112 > 5.79652698512311 > joelib2.feature.types.atomlabel.AtomIsSulfateOxygen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0 > 6.202366911292462 > 6.053212769405957 > 5.294832574561337 > 4.116028054523488 > 2.8325455150458327 > 1.7226757240097623 > 9.254257213412206E-1 > 4.4011254955932505E-1 > 1.8974118106581525E-1 > 8.956426593276656E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 > 8.910783490455598E-2 > 1.8810203283683086E-1 > 4.365237269205896E-1 > 9.187673493797436E-1 > 1.7115883903206668 > 2.8147682513746073 > 5.203550552246435E-1 > 4.085202718559921 > 8.309474238837443E-1 > 5.2323803714316055 > 9.877179772245575E-1 > 5.914232032454793 > 5.899437722811377 > 5.193212305899856 > 4.034360727125659 > 2.7658369265526335 > 1.6733685667627998 > 8.934491418986071E-1 > 4.2097980097263354E-1 > 1.7505151508120373E-1 > 6.423676811610583E-2 > 2.0802459458117158E-2 > 5.945096098719593E-3 > joelib2.feature.types.atomlabel.AtomInConjEnvironment 1.0034027777777779 > joelib2.feature.types.atomlabel.AtomImplicitValence 7 1.9E2 1.92E2 2.28E2 2.16E2 1.76E2 1.32E2 5.0E1 > joelib2.feature.types.atomlabel.AtomIsSulfateOxygen 5.450694444444446E-1 > joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomImplicitValence 1.9200694444444444 > joelib2.feature.types.atomlabel.AtomIsAxial 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > -2.4863454056654316E6 > -3.0355092916453136E6 > -4.715914104487336E6 > -2.260369450333501E6 > 8.081108902983708E6 > 2.6246434544742186E7 > 5.733156078999084E7 > joelib2.feature.types.CharacteristicPolynomial 13 4.568679824913495E3 2.4566142782537686E3 1.1442953000766634E3 3.739550420051675E2 2.8807055240945857E2 2.7285361377637594E2 2.3091680776111278E2 2.2436726131940736E2 1.663483865908656E2 1.119998923388579E2 6.75555634914624E1 4.0546903716045094E1 3.4889010807430054E1 > joelib2.feature.types.atomlabel.AtomENAllredRochow 7 2.105E2 1.875E2 2.665E2 2.4E2 2.465E2 1.725E2 1.14E2 > joelib2.feature.types.ConjugatedTopologicalDistance 7 2.72E2 2.52E2 2.88E2 2.76E2 2.36E2 1.76E2 8.0E1 > joelib2.feature.types.atomlabel.AtomIsHydrogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 8.567E-321 > 6.317990626E-315 > 4.112774559382033E-309 > 2.3626751934034125E-303 > joelib2.feature.types.ConjugatedTopologicalDistance 2.128402777777778 > 1 > 1.1978055701157433E-297 > 5.358976158713128E-292 > 2.1158774558891902E-286 > 7.372459363345157E-281 > 2.2669787714467022E-275 > 6.15170794480924E-270 > 1.4731845459607806E-264 > 3.113377550422987E-259 > 5.80656931147201E-254 > 9.556978943757387E-249 > 1.3881450015529047E-243 > 1.779353462755464E-238 > 2.01281014086014E-233 > atom label versionID 788281253 boolean 0,1 boolean 13 0 0 0 0 0 0 0 1 0 1 0 1 1 > 2.009354600524081E-228 > 1.7702049428223814E-223 > 1.3762701873670635E-218 > 9.442718551730538E-214 > 5.717465835204115E-209 > 3.055085019819627E-204 > 1.440642468126612E-199 > 5.995181217021786E-195 > 2.2017175638197284E-190 > 7.1356590133674355E-186 > 2.0408907621795115E-181 > 5.151321090568694E-177 > 1.1474418138306085E-172 > 2.2555679376726276E-168 > 3.912860302979524E-164 > 5.990264004625917E-160 > 8.093022971286466E-156 > 9.649143669132408E-152 > 1.015266280095305E-147 > 9.427235179513212E-144 > 7.725060875542205E-140 > 5.586408234759475E-136 > 3.565140236647749E-132 > 2.0078615167716983E-128 > 9.979392036022533E-125 > 4.3771114204228785E-121 > 1.6942765868512886E-117 > 5.7875426796923856E-114 > 1.744686070862644E-110 > 4.641448869802905E-107 > 1.0896901801674268E-103 > 2.2576971960093736E-100 > 4.1280175950119465E-97 > 6.660864141175841E-94 > 9.484900979123394E-91 > 1.1919230451743088E-87 > 1.3218337058359942E-84 > 5.764564892986419 > 7.135211662613481 > 1.2936554331663336E-81 > 9.513475416928424 > 1.1173097833435115E-78 > 1.2246107271236768E1 > 8.516120070372237E-76 > 1.4406040050014973E1 > 5.728265517426975E-73 > 1.5216507654932801E1 > 3.40030359222326E-70 > 1.451486230996853E1 > 1.781252299668239E-67 > 1.299143164913985E1 > 8.234673258902817E-65 > 1.2069625123714388E1 > 3.3595452496029094E-62 > 1.348895876323606E1 > 1.209561091187106E-59 > 3.8431586331850217E-57 > 1.8732164309560556E1 > 2.8415217263973034E1 > 1.0776109703385759E-54 > 4.1805189256516336E1 > 2.666544813313346E-52 > 5.674980064050468E1 > 5.823029087218346E-50 > 7.023537710003895E1 > 1.1221792200937162E-47 > 7.94011146350745E1 > 1.908484669353226E-45 > 8.245829405533198E1 > 2.864364743860318E-43 > 7.905233821374777E1 > 3.7938587242268817E-41 > 7.009147340629593E1 > 4.434525754437813E-39 > 5.738158999006324E1 > 4.5743185117246234E-37 > 4.164077618397891E-35 > joelib2.feature.types.atomlabel.AtomENPauling 2.065902777777778 > 4.326858169231259E1 > 3.0249506080675246E1 > 3.3452180265382396E-33 > 2.0555520334734044E1 > 2.371609833610145E-31 > 1.5869059688166816E1 > 1.4837996513100252E-29 > 1.7237772734920867E1 > 8.192576496905527E-28 > 2.4949992341090546E1 > 3.991893806503607E-26 > 3.810966640993561E1 > 1.7165272865155625E-24 > 5.411358204225591E1 > 6.513819770481101E-23 > 6.875316084980618E1 > 2.1813940079217236E-21 > 7.752002722301694E1 > 6.446825762698342E-20 > 1.6814010880034524E-18 > 7.774438396605206E1 > 7.024544609568373E1 > 3.869995844138483E-17 > 5.924166637781017E1 > 7.860746273486683E-16 > 5.041006713408644E1 > 1.4090670539613258E-14 > 4.817763006563419E1 > 2.229024857147293E-13 > 5.365101711547939E1 > 3.1118217660104565E-12 > 6.410821025155465E1 > 3.833830367103424E-11 > 7.425468195788342E1 > 4.1684275992310025E-10 > 7.872274460224232E1 > 3.999789765765496E-9 > joelib2.feature.types.atomlabel.AtomIsPositive 5.450694444444446E-1 > 7.461462381847846E1 > 3.3871489548481474E-8 > 1.6482954384749633E-2 > 2.5314769790496325E-7 > 3.6684437977892344E-3 > 7.205130931146998E-4 > 1.2488638043881773E-4 > 1.9102995545463464E-5 > 2.57870144913905E-6 > 3.071947918382453E-7 > 3.229533744443143E-8 > joelib2.feature.types.atomlabel.AtomIsAromaticNOxide 5.450694444444446E-1 > 2.996256569141998E-9 > 2.4531910179400535E-10 > 6.269010422546636E1 > 4.655416181374206E1 > 3.0531778288940902E1 > 1.770292919567921E1 > 9.165962515285985 > 4.536798815420858 > 2.9717107443369057 > 4.009242451844821 > 7.8968948661493705 > 1.5346931575174212E1 > 2.6810596831200897E1 > 4.1594379074804806E1 > 5.747185860320363E1 > 7.145263669672643E1 > 8.164393445025972E1 > 8.898806262679352E1 > 9.717357384228289E1 > 1.1007348798416132E2 > 1.281594924014066E2 > 1.4669464967675583E2 > joelib2.feature.types.atomlabel.AtomIsElectronegative 13 1.0576947141836663 1.0521713524150003 1.007176296389558 9.991618216264953E-1 3.0736891510075914E-1 3.05329880123951E-1 1.75969577694941E-1 1.6187411549721797E-1 1.5278662228693965E-1 1.4532959071622797E-1 1.354360692739616E-1 8.395808395748199E-2 4.113467055299613E-2 > 1.5760025555911716E2 > 1.5410417711626567E2 > 1.3491122221916473E2 > 1.0491233042400351E2 > 7.220715310749776E1 > 4.391535087936467E1 > 2.3589643854610063E1 > 1.1211970030265201E1 > 4.808465919862416 > 2.1851087026958878 > 3.3240997229916895 > 5.024221453287197 > 1.1076923076923077E1 > 1.9707042027402928 > 3.979492482003728 > 9.176018272451486 > 1.9298934280180717E1 > 3.5948553827747794E1 > 5.91164205376479E1 > 8.579571089816905E1 > 1.098849154107523E2 > 1.242006787662782E2 > 1.2388624052755307E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.090524365673E2 > 8.47151074251777E1 > 5.807638170254032E1 > 3.513592801261235E1 > 1.8759294395196353E1 > 8.838829610639257 > 3.675244340751497 > 1.3486239430743376 > 4.367256567631751E-1 > 1.2480722874601054E-1 > 13 13 0.0 1.2260458539108152 1.0617504119873047 8.173351915327446E-1 1.0617602507711716 1.2259998321533203 1.0812495072619444 9.195126208067552E-1 8.841034227587471E-1 7.078463552344968E-1 9.363978597827215E-1 1.0617749691009521 9.195126804105795E-1 1.2260458539108152 0.0 1.2259599596069377 1.0617355584185804 8.173333009084066E-1 1.061760354008158 1.0617499351501465 1.0812315623157516 1.0617694652640752 8.840983206197472E-1 1.0688250121155431 1.0812495072619444 8.173349559668276E-1 1.0617504119873047 1.2259599596069377 0.0 1.2259998321533203 1.061735455179183 8.173351915327446E-1 1.2260450279944963 1.0617600123437463 1.0812674400096678 9.195249080657959E-1 1.061781811400439 1.0617995262145996 1.0617602188177688 8.173351915327446E-1 1.0617355584185804 1.2259998321533203 0.0 1.225959840393742 1.0617504119873047 1.061760115580756 1.2260449087895724 1.061803372182178 8.173666000366211E-1 1.0812783774144907 8.173635478318325E-1 1.0812360504955147 1.0617602507711716 8.173333009084066E-1 1.061735455179183 1.225959840393742 0.0 1.2260457347059714 1.0812315623157516 1.0617499351501465 8.173516060075707E-1 5.308894080102275E-1 9.195251378642243E-1 9.195126208067552E-1 1.061747836786676 1.2259998321533203 1.061760354008158 8.173351915327446E-1 1.0617504119873047 1.2260457347059714 0.0 9.195126506086659E-1 1.0812494922432505 9.195251378642243E-1 6.487541654315501E-1 9.808292571053961E-1 8.841025494497619E-1 8.840896025615959E-1 1.0812495072619444 1.0617499351501465 1.2260450279944963 1.061760115580756 1.0812315623157516 9.195126506086659E-1 0.0 8.173333009084066E-1 9.195249676704407E-1 8.84103039270356E-1 8.841030850845142E-1 1.2260458539108152 1.2260000705718994 9.195126208067552E-1 1.0812315623157516 1.0617600123437463 1.2260449087895724 1.0617499351501465 1.0812494922432505 8.173333009084066E-1 0.0 1.226099967956543 1.061803372182178 1.0618036105998667 5.308801253855858E-1 9.194999933242798E-1 8.841034227587471E-1 1.0617694652640752 1.0812674400096678 1.061803372182178 8.173516060075707E-1 9.195251378642243E-1 9.195249676704407E-1 1.226099967956543 0.0 1.2260449087895724 1.2260457347059714 6.487605264393764E-1 9.808199882507325E-1 7.078463552344968E-1 8.840983206197472E-1 9.195249080657959E-1 8.173666000366211E-1 5.308894080102275E-1 6.487541654315501E-1 8.84103039270356E-1 1.061803372182178 1.2260449087895724 0.0 1.0617995262145996 7.07854540933626E-1 9.363909448428563E-1 9.363978597827215E-1 1.0688250121155431 1.061781811400439 1.0812783774144907 9.195251378642243E-1 9.808292571053961E-1 8.841030850845142E-1 1.0618036105998667 1.2260457347059714 1.0617995262145996 0.0 6.130166053771973E-1 9.363909748816787E-1 1.0617749691009521 1.0812495072619444 1.0617995262145996 8.173635478318325E-1 9.195126208067552E-1 8.841025494497619E-1 1.2260458539108152 5.308801253855858E-1 6.487605264393764E-1 7.07854540933626E-1 6.130166053771973E-1 0.0 1.0617604572451476 9.195126804105795E-1 8.173349559668276E-1 1.0617602188177688 1.0812360504955147 1.061747836786676 8.840896025615959E-1 1.2260000705718994 9.194999933242798E-1 9.808199882507325E-1 9.363909448428563E-1 9.363909748816787E-1 1.0617604572451476 0.0 > joelib2.feature.types.GraphPotentials 7 3.9089422305199435E1 4.345287602008273E1 5.445433250331274E1 5.085369030842089E1 3.949524277070988E1 2.5112381895792957E1 9.88047971836837 > 2.3645639307260375 > 2.4588653294470038 > 2.5839580839574814 > 2.6453295907162286 > 2.6618741154972185 > 2.805329880123952 > 3.499161821626497 > 3.507176296389558 > 3.5521713524150003 > 3.5576947141836666 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 13 0 1 2 3 2 1 3 4 5 6 6 4 4 13 -1 1 2 3 6 1 3 4 8 9 9 7 7 > 2.7884353579351684E-1 > -7.293561494188716E-1 > 8.728190215029864E-1 > -3.8136084184826335E-1 > 5.87213298181563E-1 > -6.136612034785573E-1 > 1.9710046785352529 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsChiral 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.ElectrotopologicalState 1.635347222222222 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.2768E1 > 0.0 > 6.0 > 0.0 > 1.2E1 > 0.0 > 6.0 > 0.0 > 2.0 > 0.0 > 4.0 > 0.0 > 6.0 > 0.0 > 2.6E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -2136294733 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.14E2 > 1.725E2 > 2.465E2 > 2.4E2 > 2.665E2 > 1.875E2 > 0.0 > 2.105E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0 > joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInRingsCount 13 1.3060391062202523 1.1522952847024863 1.1494871426042759 8.56111800745939E-1 8.519533004122977E-1 7.056957428016035E-1 2.574068954932454E-1 2.5709739111883334E-1 2.407478197607539E-1 2.3004151196437547E-1 9.53996150605844E-3 9.99999999999946E-4 6.456125588312695E-4 > 0.0 > joelib2.feature.types.atomlabel.AtomInTerminalCarbon 13 1.0127090286001101 3.278334747988907E-1 3.2037703767929104E-1 2.4715388248219264E-1 2.4409764865007433E-1 2.3789753023415972E-1 2.2686057737217094E-1 1.6214351894732285E-1 1.5949631496955738E-1 1.400773711104758E-1 1.3838974243570104E-1 1.0000000000000466E-3 7.374463730630631E-4 > joelib2.feature.types.atomlabel.AtomIsChiral 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > joelib2.feature.types.atomlabel.AtomHeavyValence 13 3.204745033197864 3.0390826676131795 3.0256828540424574 2.8511225469931523 2.2370471289433125 2.0721517476876 1.9803831711376056 1.893481252102945 1.751934258516733 9.99401155755095E-1 9.990000000000003E-1 9.744704230559359E-1 9.714977609541137E-1 > joelib2.feature.types.atomlabel.AtomHybridisation 7 1.14E2 1.08E2 1.44E2 1.32E2 1.28E2 1.0E2 6.0E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label ? 64-bit floating point IEEE 754 double 101 -4.5686798095703125E3 -2.456614271757698E3 -1.1442952810266993E3 -3.739550014578875E2 4.054696752077871E1 2.309166847318353E2 2.8807031625235675E2 2.728533920730463E2 2.2436659993578098E2 1.663491466890963E2 1.1200000000000216E2 6.755561834785743E1 3.4889185223767015E1 1.3350050843474406E1 1.0222808850427327 -4.452793940900989 -5.373995215303864 -3.70596621028173 -9.617010589687993E-1 1.8126300320202802 3.9913330078127274 5.290928324685822 5.680672106905831 5.29556241421659 4.360156412584672 3.12749855220315 1.8345485795328074 6.734932954232491E-1 -2.2295438596309225E-1 -7.848789365006184E-1 -1.0 -9.028816018866905E-1 -5.611154626629116E-1 -6.068662387616186E-2 5.077401075711911E-1 1.0603680163621831 1.5288839485492964 1.8658086172597645 2.046618891878399 2.068973297642496 1.9495849609375013 1.719418438958724 1.4179429646336028 1.087162752218426 7.660758066777029E-1 4.860985130071665E-1 2.6784743342080186E-1 1.1950574118029998E-1 3.6832739129900566E-2 4.713224880922985E-3 5.1445749326913995E-45 -4.713224880922696E-3 -3.6832739129899456E-2 -1.1950574118029764E-1 -2.678474334207982E-1 -4.860985130071615E-1 -7.660758066776968E-1 -1.0871627522184193 -1.4179429646335966 -1.7194184389587193 -1.9495849609374978 -2.068973297642496 -2.046618891878401 -1.865808617259768 -1.5288839485493 -1.0603680163621956 -5.077401075712018E-1 6.06866238761441E-2 5.611154626628903E-1 9.028816018866905E-1 1.0 7.84878936500597E-1 2.2295438596309936E-1 -6.734932954232349E-1 -1.8345485795327932 -3.1274985522031784 -4.3601564125846295 -5.2955624142164766 -5.680672106905348 -5.290928324686007 -3.9913330078123295 -1.8126300320211044 9.617010589702488E-1 3.705966210281389 5.373995215303751 4.452793940900477 -1.022280885045518 -1.335005084347398E1 -3.488918522376383E1 -6.75556183478551E1 -1.1200000000000341E2 -1.6634914668909386E2 -2.2436659993577763E2 -2.7285339207304105E2 -2.8807031625237056E2 -2.3091668473183262E2 -4.0546967520756084E1 3.739550014578647E2 1.1442952810266092E3 2.456614271757599E3 4.568679809570224E3 > atom label versionID -1572325196 32-bit integer int 13 2 2 2 2 2 2 2 2 2 2 3 2 2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.ElectrogeometricalState 7 1.456382247571605E2 6.668880074130371E1 1.0401941138737422E2 9.159789512928506E1 1.1961042181528468E2 1.1293060868451899E2 1.1702819430809765E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.4039240484453177 > 0.0 > 1.6847307730785854 > 0.0 > 2.2066909632528944 > 0.0 > 2.819424900150177 > 0.0 > 3.306561885059039 > 0.0 > 3.4844473254053736 > 0.0 > 3.3072909021611574 > 0.0 > 2.918509281343399 > 0.0 > 2.619921227496263 > 0.0 > 0.0 > 2.777946307775445 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.70538693453226 > 5.547198562359899 > 8.196103046834843 > 1.1278780536472631E1 > 1.4243371444678216E1 > 1.6519881244395076E1 > 4.113467055299613E-2 > 1.7671963702866407E1 > 8.395808395748199E-2 > 1.7481058556283195E1 > 1.354360692739616E-1 > 1.5974333307787784E1 > 0.0 > 1.3429667326356169E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0345440228361529E1 > 7.341425530664418 > 5.013053937566666 > 3.817305944544093 > 4.030752368008453 > 5.725620073933517 > 8.688718971676424 > 1.23156926890424E1 > 1.5640182953961826E1 > 0.0 > 1.763137398061563E1 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomValenceSum 13 4.311203554281301 4.170482016225992 4.149255516554644 4.123362400512138 4.018977202134499 3.903188215597471 3.851261761756895 3.833315839368168 3.6965536810723565 1.9952408652631475 1.9784510594446554 1.9727872940564875 9.959205937322574E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.7678709122698635E1 > 1.5965425603351417E1 > 1.3447038448270249E1 > 9.41604777543997E-3 > 1.1410241415831345E1 > 2.0956421197577462E-3 > 1.0858972072364336E1 > 4.116032325432463E-4 > 1.2046936296909903E1 > 7.134337132525408E-5 > 1.4364461683484658E1 > 1.0912937606662866E-5 > 1.6622872082169987E1 > 1.4731362256193854E-6 > 1.7616868811113925E1 > 1.754920064355868E-7 > 0.0 > 1.6695085948140175E1 > 1.8449515360590896E-8 > 0.0 > 1.7116926208907236E-9 > 0.0 > 1.401457033160701E-10 > 0.0 > 0.0 > 1.63E-322 > 1.2922647E-316 > 8.8106530171326E-311 > 5.301245467446092E-305 > 2.8148867058698325E-299 > 1.4025914803045419E1 > 1.0415190096073252E1 > 6.830112236751552 > 3.959082650443395 > 2.046106218355197 > 1.0008207538703835 > 6.24375263792217E-1 > 7.942650440465523E-1 > 1.536435782832492 > 1.3190374177890227E-293 > 2.977627615304686 > 5.454645124638615E-288 > 1.9906232678640737E-282 > 6.410986185520672E-277 > 1.8221066611243102E-271 > 4.570207727459131E-266 > 1.0116057159085606E-260 > 1.9760585054395855E-255 > 3.406446029401075E-250 > 5.182226802345229E-245 > 5.201672821236234 > atom label versionID 186606949 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 8.0768867274477 > 1.1183130196452096E1 > 1.39664826348045E1 > 1.6105385701726853E1 > 1.7843871586557395E1 > 1.9951438851837334E1 > 2.3182752016383244E1 > 2.753839543516027E1 > 6.957360538153589E-240 > 3.1909130911414497E1 > 8.243009355681419E-235 > 8.618670265904414E-230 > 7.952577836653644E-225 > 6.475730717510313E-220 > 4.653533271706114E-215 > 2.9511416502918853E-210 > 1.6516213086571722E-205 > 8.157255943607827E-201 > 3.5554198312620615E-196 > 3.449905667917836E1 > 3.3834662832527805E1 > 2.9660291376349058E1 > 2.3078174970322035E1 > 1.588740374941191E1 > 9.663133756324344 > 5.19038880678266 > 2.4655340817195595 > 1.0520172732011177 > 1.3675741455153104E-191 > 4.5993302514116563E-1 > 4.642202303268691E-187 > 1.3906262835459549E-182 > 3.6762919570427296E-178 > 8.576749866659079E-174 > 1.7658291613259644E-169 > 3.208394879188253E-165 > 5.1444640207288586E-161 > 7.279568611184132E-157 > 9.09042824249578E-153 > 3.69570805439353E-1 > 7.019654731211373E-1 > 1.6034654179919867 > 3.368778301173631 > 6.274195097195881 > 1.03172812575627E1 > 1.4972965761765272E1 > 1.91763493304855E1 > 2.1673920499978973E1 > 1.0017889384785954E-148 > 2.1618334861305346E1 > 9.742744440488277E-145 > 8.36179622015025E-141 > 6.333314252838369E-137 > 4.233267242748408E-133 > 2.4970861390307814E-129 > 1.2998838609450135E-125 > 5.971573322618122E-122 > 2.420951987144833E-118 > 8.661573071782103E-115 > 1.9029185501360594E1 > 1.4781937233361171E1 > 1.0133412030947872E1 > 6.130462543032424 > 0.0 > 3.2729847252768987 > 0.0 > 1.5420835608405952 > 0.0 > 6.411874748366179E-1 > 0.0 > 2.3527476401293726E-1 > 0.0 > 7.618664629854961E-2 > 0.0 > 2.7347684467213642E-111 > 2.177186136954165E-2 > 0.0 > 7.620045017942263E-108 > 1.8737329909458346E-104 > 4.0660345041307065E-101 > 7.786595343258265E-98 > 1.3159437975974373E-94 > 1.962638288107861E-91 > 2.583190187795119E-88 > 3.0004451186538106E-85 > 3.075588174267089E-82 > 5.4179674036610365E-2 > 6.985415124538783E-1 > 8.36211681018044E-1 > 8.526800891569988E-1 > 9.15468897588857E-1 > 1.039827090470479 > 1.1356219976537973 > 1.1508818764105435 > 1.174064363933003 > 1.3126365209003081 > 1.7209499549865723E2 > 8.834114011600895E-1 > 1.0257387424382256 > 1.1687035520306854 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 1.8378564810526774 > 1.8599226288895245 > 1.999 > 1.9992625536269373 > 2.138389742435702 > 2.1594963149695574 > 2.2268605773721712 > 2.2440976486500746 > 2.3278334747988914 > 3.012709028600109 > 2.782171304978676E-79 > 2.2210213918521378E-76 > 1.5647134140902548E-73 > 9.728145549386918E-71 > 5.33750756478184E-68 > 2.5844024086997273E-65 > 1.104320058205512E-62 > 4.16430925027144E-60 > 1.3858115498426348E-57 > joelib2.feature.types.atomlabel.AtomFreeElectronsCount 5.450694444444446E-1 > 4.069851558372476E-55 > 0.0 > 2.0 > 4.0 > 1.0E1 > 1.4E1 > 1.2E1 > 1.4E1 > 1.0547903594302858E-52 > 2.4124977892977256E-50 > 4.869460935266719E-48 > 8.673772717020935E-46 > 1.363478768090071E-43 > 1.8914806855780268E-41 > 0.0 > 2.3156271459568563E-39 > 1.909092315055977E-204 > 2.501776697932903E-37 > 9.051435435246838E-200 > 2.385292506566211E-35 > 3.78722559918526E-195 > 2.0070025965807868E-33 > 1.3984214734622612E-190 > 4.556886188693805E-186 > 1.310422886584193E-181 > 1.4902784267828983E-31 > 9.765625930790149E-30 > 5.647366127355401E-28 > 3.3255841892407257E-177 > 2.882073115572236E-26 > 7.447964771740872E-173 > 1.2980075951719298E-24 > 1.4720429125885925E-168 > 5.1589659672362864E-23 > 2.5675358554290595E-164 > 1.8095112266387012E-21 > 3.952080239583004E-160 > 5.601096959268742E-20 > 5.368440939882099E-156 > 1.5300234576408829E-18 > 6.435522240306975E-152 > 3.688385259056766E-17 > 6.808204638551723E-148 > 6.356156715897808E-144 > 5.236845745524715E-140 > 1.4532959071622797E-1 > 1.5278662228693965E-1 > 1.6187411549721797E-1 > 1.75969577694941E-1 > 3.05329880123951E-1 > 3.0736891510075914E-1 > 7.84671097013419E-16 > 9.991618216264953E-1 > 1.4731678215793208E-14 > 1.007176296389558 > 2.440787565555407E-13 > 3.807659955357681E-136 > 1.0521713524150003 > 3.5687894856053786E-12 > 2.443203946756151E-132 > 1.0576947141836663 > 4.604951605448399E-11 > 1.3834850666115155E-128 > 5.243755131145667E-10 > 6.913570883061725E-125 > 5.2695427582193124E-9 > 3.048902622643424E-121 > 4.673224756111017E-8 > 1.1865823323236115E-117 > 3.657409861689708E-7 > 4.075354487793149E-114 > 2.526061204444923E-6 > 1.235225061068325E-110 > 3.3039996097191234E-107 > 1.499395720713851E-3 > 7.799146353989082E-104 > 3.3372354484999375E-4 > 6.554968698854356E-5 > 1.1362334995803113E-5 > 1.7381119672428103E-6 > 2.3463948849678491E-7 > 2.7953593783254658E-8 > 2.938917462952756E-9 > 2.7267813955728867E-10 > 2.232679825334586E-11 > 1.5396694360757778E-5 > 8.281799954953599E-5 > 3.931299836908304E-4 > 1.624678160827972E-100 > 1.646884162289492E-3 > 2.986763290920746E-97 > 6.088471410879278E-3 > 4.8455988436301E-94 > 1.986453354856315E-2 > 6.937568732538409E-91 > 5.7198974243174425E-2 > 8.765573393660982E-88 > 1.4536896801865512E-1 > 9.773869853396509E-85 > 3.2614116148627537E-1 > 9.617583440804577E-82 > 6.461960733596551E-1 > 8.351770730527532E-79 > 6.4003592928123E-76 > 4.3285589328990276E-73 > 1.1317290564110563 > 1.755611669410733 > 2.4232451494542895 > 2.583422899943317E-70 > 3.0055179043360716 > 1.3606952378335664E-67 > 3.417254386333094 > 6.324692487066695E-65 > 3.691167519400617 > 2.594365461371987E-62 > 3.9767974028606394 > 9.391524226895621E-60 > 4.437344224662844 > 3.0002276013438E-57 > 5.103266360126112 > 8.458347252209719E-55 > 5.79652698512311 > 2.104408316130391E-52 > 4.62048641423406E-50 > 8.95279366916575E-48 > joelib2.feature.types.atomlabel.AtomIsAmideNitrogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 6.202366911292462 > 6.053212769405957 > 5.294832574561337 > 1.530885266698377E-45 > 4.116028054523488 > 2.3101485160534084E-43 > 2.8325455150458327 > 3.076453450757947E-41 > 1.7226757240097623 > 3.615546782110233E-39 > 9.254257213412206E-1 > 3.749823376367707E-37 > 4.4011254955932505E-1 > 3.4321070765734783E-35 > 1.8974118106581525E-1 > 2.7721966544520234E-33 > 8.956426593276656E-2 > 1.9760613834552337E-31 > 1.2430540619619082E-29 > 6.900694364503849E-28 > 1.4532959071622797E-1 > 1.5278662228693965E-1 > 1.6187411549721797E-1 > 1.75969577694941E-1 > 3.05329880123951E-1 > 3.0736891510075914E-1 > 9.991618216264953E-1 > 1.007176296389558 > 1.0521713524150003 > 1.0576947141836663 > 8.910783490455598E-2 > 1.8810203283683086E-1 > 4.365237269205896E-1 > 3.3807165377541414E-26 > 9.187673493797436E-1 > 1.4616315646645201E-24 > 1.7115883903206668 > 5.576738214907578E-23 > 1.0305290180116293 > 2.8147682513746073 > 1.877741448676435E-21 > 1.1847051720638841 > 4.085202718559921 > 5.579618650815373E-20 > 1.7904157103646097 > 5.2323803714316055 > 1.4631418465416097E-18 > 1.960227552593857 > 5.914232032454793 > 3.385957756294327E-17 > 2.0329436013672812 > 5.899437722811377 > 6.914962499285065E-16 > 2.051893366613891 > 1.246267623445846E-14 > 2.1381203505940376 > 1.982193218403374E-13 > 2.2775452522835815 > 4.630302660459171 > 4.7309635259817755 > 5.193212305899856 > 4.034360727125659 > joelib2.feature.types.atomlabel.AtomIsCarbon 9.200694444444446E-1 > 2.7658369265526335 > 2.7822352519685927E-12 > 1.6733685667627998 > 3.446314456186832E-11 > 8.934491418986071E-1 > 3.7672907939261403E-10 > 4.2097980097263354E-1 > 3.63426487452562E-9 > 1.7505151508120373E-1 > 3.0939778390000266E-8 > 6.423676811610583E-2 > 2.3245078144406985E-7 > 2.0802459458117158E-2 > 1.5411964930169142E-6 > 5.945096098719593E-3 > 9.017750255691471E-6 > 4.6564139813596244E-5 > 2.1626106445038467 > 2.1218669848380747E-4 > 2.2939617614978483 > 2.317174304263802 > 8.532924757741887E-4 > 3.028244007605799E-3 > 9.48411926428839E-3 > 2.621297640519993E-2 > 6.393649966993381E-2 > 1.3762412339590888E-1 > 2.614288213772827E-1 > 4.382536622178739E-1 > 6.483519668291223E-1 > 8.464655763941322E-1 > 9.752612290047724E-1 > 9.916212100473402E-1 > 8.897824699011847E-1 > 7.045877248901161E-1 > 4.9237896384819113E-1 > 3.0365266506825245E-1 > 1.6526005538958344E-1 > 7.937283282179684E-2 > 3.364256166262477E-2 > 1.258402081107439E-2 > 2.2799879496688845E1 > 3.859475385827636E1 > 5.351351357263184E1 > 5.504659203625488E1 > 5.9394041799362185E1 > 4.3975134196105955E1 > 4.578920971778871E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.0 > 0 > 4.153967806269854E-3 > 1.210108379414788E-3 > 3.1119288358518403E-4 > 7.127978537693052E-5 > 1.8457371869261722E-5 > 2.605416393069938E-5 > 1.1358540328280844E-4 > 4.8006191928980167E-4 > 1.796308494939022E-3 > 5.9323006478676586E-3 > 1.7289404895085386E-2 > 4.446826427728974E-2 > 1.0093307768478652E-1 > 2.0217623330679518E-1 > 3.573881204591476E-1 > 5.575249352281781E-1 > 7.675483527057391E-1 > joelib2.feature.types.atomlabel.AtomIsElectronegative 7.117361111111112E-1 > 9.325610810144359E-1 > 1.0000740171655165 > 9.470892899418087E-1 > 7.937170404127832E-1 > 5.937263333254466E-1 > 4.0996519507792695E-1 > 2.920929984443239E-1 > 2.67317608276294E-1 > 3.408512130433963E-1 > 4.9669947142172477E-1 > 6.96036166493327E-1 > 8.805204241043662E-1 > 9.885350519992304E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.807253574607553E-1 > 0.0 > 8.589308693966695E-1 > 0.0 > 6.639211669690069E-1 > 4.5289369869370877E-1 > 2.726410367648814E-1 > 1.4484377701812995E-1 > 6.790812874389213E-2 > 2.8096802789948253E-2 > 1.025900495392376E-2 > 3.305725343629662E-3 > 9.400295158544641E-4 > 2.3590092206749518E-4 > 5.2244725833175075E-5 > 1.0224152209279783E-5 > 1.8762170965535177E-6 > 1.1220988277082825E-6 > 5.625347247076046E-6 > 3.228556257116446E-5 > 1.6453397055851468E-4 > 7.400670632724596E-4 > joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume 7 8.337890232615464E1 8.518721472652548E1 1.0873581545343984E2 1.0313794021847835E2 9.42214776503562E1 7.042278959934113E1 3.6238226253402225E1 > joelib2.feature.types.atomlabel.AtomENSanderson 13 3.518210502589887 3.512663412911753 3.4672641510272135 3.459161991568537 2.7752764115501978 2.631822428033681 2.6152987559653598 2.553718755104296 2.4285004460670554 2.3343368449964785 2.317174304263802 2.2939617614978483 2.1626106445038467 > 2.9376557348074804E-3 > 1.0290676827078847E-2 > 3.181267397422019E-2 > 8.678998314639445E-2 > 2.089547401462006E-1 > 4.439642961829059E-1 > 8.32447890988866E-1 > 1.3774608479269945 > 2.0114751149546417 > 2.5921686788447715 > 2.947983494742576 > 2.9586938623172143 > 2.6205244020734804 > joelib2.feature.types.atomlabel.AtomIsClockwise 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 2.0482812041717002 > 1.412876317498653 > 8.600662497133714E-1 > 4.6203285576818265E-1 > 2.1904180440962578E-1 > 9.164195620373511E-2 > 3.3835678372158125E-2 > joelib2.feature.types.atomlabel.AtomIsNegative 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 1.1024746679043053E-2 > 3.170118850928124E-3 > 8.044437174570601E-4 > 1.8014780635612255E-4 > 3.5602089382521095E-5 > 6.209193418600392E-6 > 9.556702904028434E-7 > 1.298058232038892E-7 > 1.555942203124595E-8 > 1.645909454271805E-9 > 3 > 1.53649663431115E-10 > 1.2658157085640694E-11 > 9.202854224254402E-13 > 5.904563517140822E-14 > 3.3432299526432888E-15 > 1.67054390266232E-16 > 7.366526106531346E-18 > 2.8666902229696003E-19 > 9.844915488887919E-21 > 2.9837086529715335E-22 > joelib2.feature.types.IntrinsicState 13 3.034192596247671 3.031418850331031 2.2614191181227676 2.1194970975299636 2.0350069228459167 2.0298502735858275 1.992060195731528 1.780585854229154 1.753029982029388 1.6644468388074876 1.603072982873937 1.4784152906337875 1.3836706636982063 > 1.119998923388579E2 > 1.663483865908656E2 > 2.2436726131940736E2 > 2.3091680776111278E2 > 2.7285361377637594E2 > 2.8807055240945857E2 > 3.739550420051675E2 > 1.1442953000766634E3 > 2.4566142782537686E3 > 4.568679824913495E3 > 4.0 > 0.0 > 4.0 > 0.0 > 4.0 > 0.0 > 8.0 > joelib2.feature.types.atomlabel.AtomIsAmideNitrogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > joelib2.feature.types.atomlabel.AtomIsOxygen 13 1.0576947141836663 1.0521713524150003 1.007176296389558 9.991618216264953E-1 3.0736891510075914E-1 3.05329880123951E-1 1.75969577694941E-1 1.6187411549721797E-1 1.5278662228693965E-1 1.4532959071622797E-1 1.354360692739616E-1 8.395808395748199E-2 4.113467055299613E-2 > joelib2.feature.types.CharacteristicPolynomialCoefficients 13 1.2800035164615406E2 1.1800026024608228E2 6.1000562377041526E1 3.800116077469841E1 1.3003461657688725E1 2.5808295072178794E-1 2.565665471293403E-1 1.1053282572499487E-1 1.0945195351588105E-1 3.497602898667905E-3 1.0509138380170348E-3 6.968383781530333E-4 6.583683139961147E-4 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3401E-319 > 9.699665462E-314 > 0.0 > 6.195549190710142E-308 > 0.0 > 3.492336257883754E-302 > 0.0 > 1.7372626632814662E-296 > 0.0 > 7.626549773155922E-291 > 0.0 > 2.9546355682968034E-285 > 0.0 > 1.0101664118031261E-279 > 0.0 > 3.047860715507083E-274 > 1.6E1 > 6.0E1 > 1.06E2 > 1.46E2 > 1.56E2 > 1.32E2 > 1.2E2 > 8.115410606073842E-269 > 1.9069489632734798E-263 > 3.9544021303937334E-258 > 7.236620242542637E-253 > 1.168702367146367E-247 > 1.6656557733073867E-242 > 2.0949794872942803E-237 > 2.3253454772914823E-232 > 2.2777622203839446E-227 > 1.968985306152044E-222 > 1.502068555876361E-217 > 1.0112306492038742E-212 > 6.007916432567156E-208 > 3.1500012930538544E-203 > 1.4575074076364791E-198 > 5.9514665785502E-194 > 2.1446203233912253E-189 > 6.820088733991319E-185 > 1.9140039197122571E-180 > 4.740332553748177E-176 > 1.0360673491846618E-171 > 1.9983904906760547E-167 > 3.4016208997088E-163 > 5.109808891271273E-159 > 6.773865886095786E-155 > 7.924679736799605E-151 > 8.181633773683031E-147 > 7.45438022905446E-143 > 5.993717043425069E-139 > 4.252987650123653E-135 > atom label versionID -1023197246 32-bit integer int 13 4 4 4 4 4 4 4 2 4 2 4 1 2 > 2.66320867273675E-131 > 1.4717344674918445E-127 > 7.177396116507408E-124 > 3.0889975189122574E-120 > 1.17322522868588E-116 > 3.9324066058763575E-113 > 1.163184564310583E-109 > 3.036351414467009E-106 > 6.994692493944343E-103 > 1.4219961126161164E-99 > 2.5511816447766145E-96 > 4.039220332162525E-93 > 5.643738669564758E-90 > 0.0 > 6.959041677744407E-87 > 0.0 > 7.572602648061725E-84 > 0.0 > 7.272003684276555E-81 > joelib2.feature.types.atomlabel.AtomMass 7 4.644497943936221E3 4.2298656030065795E3 5.926593739890293E3 5.382849477106327E3 5.445337018108417E3 3.844408612652911E3 2.465384052950212E3 > 0.0 > 6.162773426690002E-78 > 0.0 > 4.609050876276384E-75 > 0.0 > 3.042005483565273E-72 > 0.0 > 1.771828458475314E-69 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.107444701014153E-67 > 4.131279735895542E-64 > 1.653810909155109E-61 > 5.84252112989605E-59 > 1.821494737431704E-56 > 5.011511597361543E-54 > 1.2168099388390478E-51 > 2.607293648941273E-49 > 4.930265815528483E-47 > 8.227424636694253E-45 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.2116318485459824E-42 > 1.5746739319111547E-40 > 1.8060251140478677E-38 > 1.8279744540054345E-36 > 1.6327874322159074E-34 > 1.2870705862952958E-32 > 8.953405860917058E-31 > 5.496514369455509E-29 > 2.9778283035083495E-27 > 1.4237217803600615E-25 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.980204659668411E-24 > 1.8835833342118002E-25 > 0.0 > 3.9234565120845944E-27 > 0.0 > 7.212171435141122E-29 > 0.0 > 1.1699746014974385E-30 > 0.0 > 1.6749429554979555E-32 > 0.0 > 2.1161029932271595E-34 > 0.0 > 2.3593196054516106E-36 > 0.0 > 2.321399817383495E-38 > 0.0 > 2.0157019199902687E-40 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAxial 5.450694444444446E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomHybridisation 1.6700694444444444 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomElectronAffinity 7 4.578920971778871E1 4.3975134196105955E1 5.9394041799362185E1 5.504659203625488E1 5.351351357263184E1 3.859475385827636E1 2.2799879496688845E1 > 0.0 > 0.0 > 0.0 > atom label versionID -457981825 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomPartialCharge 13 6.256265605222116E-1 5.453136076780826E-1 4.6120053350444074E-1 4.3854902099953935E-1 3.739579650201986E-1 3.149982946783811E-1 2.6878990715692863E-1 2.1601782762588875E-1 2.0101417043593614E-1 1.34482347280229E-1 1.1982542323323006E-1 8.939006245594815E-2 8.834321895046664E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsHalogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 5.744583680643771E-204 > 0.0 > 2.7235410069743714E-199 > 0.0 > 1.1395213536143396E-194 > 0.0 > 4.2075008071110783E-190 > 0.0 > 1.3710053162609006E-185 > 0.0 > 3.9424596805189264E-181 > 0.0 > 0.0 > 0.0 > 3.6342129975001716E-203 > 1.723023868340185E-198 > 7.209172218980939E-194 > 2.6619058939750483E-189 > 8.673875531077096E-185 > 2.4942895331003516E-180 > 0.0 > 5.373089640104163E-203 > 2.5473505837769963E-198 > 1.0657774919083312E-193 > 1.0004803723524618E-176 > 3.935116185625068E-189 > 2.2405935231936244E-172 > 0.0 > 1.2822176946995482E-184 > 1.8438596897840553 > 4.428236122719756E-168 > 0.0 > 3.6870511545265122E-180 > 1.8296602274260074 > 7.723455616348464E-164 > 0.0 > 2.1085430373261667 > 1.18879160857481E-159 > 0.0 > 2.5399024100934358 > 1.614778644801969E-155 > 0.0 > 2.908167312417939 > 1.9356795174486146E-151 > 0.0 > 3.020372393716087 > 2.0477036415557438E-147 > 0.0 > 2.7946814839264977 > 1.9116744752660843E-143 > 0.0 > 2.289311289675606 > 1.5749761119973592E-139 > 0.0 > 1.6567398261653068 > 0.0 > 1.0584529005268093 > 6.329854587238231E-176 > 1.4176002882425852E-171 > 2.8017349191806477E-167 > 4.8866753081843094E-163 > 7.521649895160707E-159 > 1.0217059827895398E-154 > 1.224762692193536E-150 > 1.2956602990164314E-146 > 1.2096049206696784E-142 > 9.96573027592006E-139 > atom label ? 64-bit floating point IEEE 754 double 13 0.0 1.3E1 0.0 -6.1E1 0.0 1.28E2 0.0 -1.18E2 0.0 3.8E1 0.0 0.0 0.0 > 9.356420917718433E-176 > 2.095335302988528E-171 > 4.141050246051504E-167 > 7.222385423921093E-163 > 1.111639608541749E-158 > 1.5099430073987104E-154 > 1.809965466285981E-150 > 1.1451099586232278E-135 > 1.914666827996793E-146 > 7.347398628323997E-132 > 1.787431175444581E-142 > 5.968338255547191E-1 > 4.16038196339191E-128 > 1.472579107665503E-138 > 2.970062924066476E-1 > 2.0789593505719782E-124 > 1.3043580345275108E-1 > 9.167944623678395E-121 > 5.055267702384128E-2 > 3.567887531072269E-117 > 1.729133695519848E-2 > 1.2253594970550045E-113 > 5.225459895085609E-3 > 3.7138903481587615E-110 > 1.4277883447178527E-3 > 9.933626438171394E-107 > 5.164298777975566E-4 > 2.34476736908933E-103 > 9.111553879479878E-4 > 3.3222239260671813E-3 > 7.245826040161525E-135 > 4.649217545618141E-131 > 2.632600888932284E-127 > 1.3155379158282779E-123 > 5.801427993458542E-120 > 2.2577696633448142E-116 > 7.754209866944435E-113 > 2.3502207653735976E-109 > 4.0 > 6.286268951008571E-106 > 0.0 > 1.483851524242541E-102 > 4.0 > 0.0 > 4.0 > 0.0 > 1.0706342479583337E-134 > 8.0 > 6.869368585569148E-131 > 3.8896067804141885E-127 > 1.9436039291621578E-123 > 8.570832920051439E-120 > 3.3354273119108913E-116 > 1.1454948028216926E-112 > 4.884328780384923E-100 > 3.4717461014683064E-109 > 8.978901541172287E-97 > 9.285728485889478E-106 > 1.1465187070626711E-2 > 1.456648343610235E-93 > 2.1917811924348184E-102 > 3.5036735973821606E-2 > 2.0854482633652596E-90 > 9.450360223118744E-2 > 2.6348585883881004E-87 > 2.2495181216187565E-1 > 2.9378417221152123E-84 > 4.7254586713663826E-1 > 2.8907641986043956E-81 > 8.760151944912614E-1 > 2.5102104399629364E-78 > 1.4331528083469134 > 1.9236266549622348E-75 > 2.0691241458492797 > 1.3009021514052297E-72 > 2.636293678640858 > 2.964245829747146 > 3.091015102160255E-99 > 5.682310970964748E-96 > 9.218538168526619E-93 > 1.319812719828691E-89 > 1.6675380465433956E-86 > 1.8593124787329152E-83 > 1.8295412554202303E-80 > 0.0 > 1.5887121637688405E-77 > 0.0 > 1.2174788482770574E-74 > 0.0 > 8.233619999631039E-72 > 0.0 > 0.0 > 0.0 > 0.0 > 4.565534217253115E-99 > 0.0 > 8.392651680628921E-96 > 0.0 > 1.3615073396325129E-92 > 0.0 > 1.9491890620571396E-89 > 2.462641168161217E-86 > 2.745753184108738E-83 > 2.7016870891175118E-80 > 7.763931022971388E-70 > 2.345966411248237E-77 > 4.089139207102848E-67 > 1.7977186461959056E-74 > 2.9413576599679474 > 1.9006200813164904E-64 > 1.215723599276242E-71 > 2.5756962482084345 > 7.796001650203643E-62 > 1.9904654514318942 > 2.822030621913606E-59 > 1.3574624725828839 > 9.01497885467247E-57 > 8.169852397501091E-1 > 2.5414460423339068E-54 > 4.3392410695299444E-1 > 6.322811952375115E-52 > 2.0338856843019643E-1 > 1.3882025198433255E-49 > 8.413032439881335E-2 > 2.689729350126657E-47 > 3.071095658153214E-2 > 9.894204968471435E-3 > 4.913980227118345E-69 > 2.588148435453528E-66 > 1.20297927853778E-63 > joelib2.feature.types.atomlabel.AtomPartialCharge 13 6.256265605222116E-1 5.453136076780826E-1 4.6120053350444074E-1 4.3854902099953935E-1 3.739579650201986E-1 3.149982946783811E-1 2.6878990715692863E-1 2.1601782762588875E-1 2.0101417043593614E-1 1.34482347280229E-1 1.1982542323323006E-1 8.939006245594815E-2 8.834321895046664E-2 > 4.9344676195407405E-61 > 1.7862228913920413E-58 > 5.706163200749573E-56 > 1.608666126718503E-53 > 4.0022188769812454E-51 > 8.787168321152957E-49 > 1.7025906558566273E-46 > 7.255396684989713E-69 > 3.8212079111818554E-66 > 1.7760425450269844E-63 > 7.284827171586287E-61 > 2.6369283627070255E-58 > 8.423461613028649E-56 > 2.374630608771267E-53 > 4.599149493610098E-45 > 5.907649392579699E-51 > 6.940003054035753E-43 > 1.2970196481761835E-48 > 2.8177412126085574E-3 > 9.241766415021672E-41 > 2.512994790512053E-46 > 7.332507077395133E-4 > 1.0860842214535636E-38 > 2.8726413786713776E-4 > 1.1263807298171681E-36 > 5.79431595651356E-4 > 1.0309084758914822E-34 > 2.034563322536454E-3 > 8.326609534950166E-33 > 6.621751919062925E-3 > 5.935119661651093E-31 > 1.9065001075054468E-2 > 3.7333950750374813E-29 > 4.845316559451233E-2 > 2.0724860301060005E-27 > 1.0870768247568179E-1 > 2.153889434616311E-1 > 2.9112850898421683E-44 > 4.3931134338369444E-42 > 5.850234692234701E-40 > 6.875231895018421E-38 > 7.13041166191079E-36 > 6.5261198781899485E-34 > 5.271190124220905E-32 > 3.757296822358598E-30 > 2.363499528961617E-28 > 1.3120449847262948E-26 > 4.2968462335423377E-44 > 6.48367485040936E-42 > 8.633876519736906E-40 > 1.0146204932128536E-37 > 1.0522395407600383E-35 > 9.630277377026418E-34 > 7.778147338518532E-32 > 1.0152955067221835E-25 > 5.544044734613293E-30 > 4.389413624727892E-24 > 3.4873093738429984E-28 > 3.772301611302324E-1 > 1.6746873558898078E-22 > 1.9358309065943301E-26 > 5.851914823948348E-1 > 5.638637381370247E-21 > 8.077442573806048E-1 > 1.6754357646228794E-19 > 1.0018558984319506 > 4.393337712792318E-18 > 1.139137718539399 > 1.0166573063482308E-16 > 1.230492918046804 > 2.0761932514876143E-15 > 1.3257592549149977 > 3.741744731299981E-14 > 1.4793181869059744 > 5.951051783338132E-13 > 1.70129862647575 > 1.9323382220140997 > 6.4276929360024245E-25 > 2.778911448365554E-23 > 1.0602480563814321E-21 > 3.5698786425948996E-20 > 1.0607489505670984E-18 > 2.781537757519153E-17 > 6.436807171147372E-16 > 1.314526148253219E-14 > 2.3690877708494836E-13 > 3.767959830516514E-12 > 9.483257701303484E-25 > 4.099783057398654E-23 > 1.564146370514263E-21 > 5.266318208946339E-20 > 1.56476813659005E-18 > 4.1030431280920914E-17 > 9.49457132358936E-16 > 8.35269257982053E-12 > 1.9389108116902938E-14 > 1.034599976708459E-10 > 3.494246155518682E-13 > 2.0675216889943577 > 1.1309193561594865E-9 > 5.557280959338665E-12 > 2.0176870035880596 > 1.0909479526637968E-8 > 1.7647970817282064 > 9.287304341101454E-8 > 1.3718151395149336 > 6.977319888861974E-7 > 9.439950250994802E-1 > 4.625950928348525E-6 > 5.740887671926868E-1 > 2.7066186743076675E-5 > 3.084371583692601E-1 > 1.3975496931136502E-4 > 1.4691489394755872E-1 > 6.368285205782672E-4 > 6.426736345775981E-2 > 3.3487155614287355E-2 > 5.288646881564811E-11 > 6.550826123632497E-10 > 7.16078730625073E-9 > 6.907782997806703E-8 > 5.88071086136726E-7 > 4.418086700427627E-6 > 2.929219948805872E-5 > 1.713891095514499E-4 > 8.849693860511115E-4 > 4.032623196127674E-3 > 7.799816930741331E-11 > 9.660946325090165E-10 > 1.0560102807241566E-8 > 1.0186614393635177E-7 > 8.671712717255636E-7 > 6.514683094200365E-6 > 4.319120369905327E-5 > 2.5609119909546715E-3 > 2.527035396181857E-4 > 9.088398470974259E-3 > 1.3047945922680048E-3 > 4.089074740376396E-2 > 2.8464783117119103E-2 > 5.945513461864314E-3 > 9.304024298554184E-2 > 7.868113361666151E-2 > 2.180938227164396E-1 > 1.9195707025358194E-1 > 4.5950356479292087E-1 > 4.133948296041695E-1 > 8.560567059805838E-1 > 7.860779848620019E-1 > 1.4077326145922997 > 1.3204680444265866 > 2.0429636254491554 > 1.961504924678469 > 2.616467282163146 > 2.5817055745491317 > 2.9572175988597165 > joelib2.feature.types.atomlabel.AtomIsHeteroatom 7.117361111111112E-1 > 2.949609057884151 > 1.6216703470642926E-2 > 5.7551328225368105E-2 > 1.8024804110348933E-1 > 4.9821554961376535E-1 > 1.215384160886297 > 2.6169488808323975 > 4.97431478079354 > 8.349649250008147 > 1.2384485021979545E1 > 1.6252082711215497E1 > 2.390870963417123E-2 > 8.484939023054908E-2 > 2.6575384944813896E-1 > 7.346378885193412E-1 > 1.7925816019235952 > 3.8618320111029427 > 7.348666962656043 > 3.022275060958881 > 1.2362409711642536E1 > 3.1694385840664445 > 1.8417033168331923E1 > 3.0158699757838217 > 2.596323634060382 > atom label ? 64-bit floating point IEEE 754 double 13 2.047554799697657 2.111712962962963 1.2550925925925926 1.3217592592592595 2.1375925925925925 2.0602314814814813 1.1220833333333333 9.474537037037036E-1 1.1886111111111113 3.9211866969009828 2.0507955404383975 2.0389436885865457 3.963648904006047 > 2.437797162172515E1 > 2.658620477996892 > 2.01681650259637 > 2.233731830385228 > 1.3825700252494724 > 1.8400161487346305 > 8.36413586220612E-1 > 1.508709435982298 > 4.465480645391765E-1 > 1.230319144841645 > 2.1039166720884186E-1 > 1.0027248562149813 > 8.747864550307517E-2 > 8.568306859201557E-1 > 3.209879696622157E-2 > 1.0394142166526088E-2 > 1.8915930313859466E1 > 2.970309748121279E-3 > 1.96191079998782E1 > 1.8291985639147335E1 > 1.5566733986691077E1 > 1.2382159916252048E1 > 9.487769976125584 > 7.198595822434178 > 5.4967584247092205 > 4.296625963756712 > 3.627450291564654 > 2.8851166884922108E1 > 3.0878550286345963E1 > 3.04580382566974E1 > 2.8445063134891715E1 > 2.588748525134575E1 > 2.335010649443331E1 > 2.077864516181456E1 > 1.7938671879840395E1 > 1.4968918113656033E1 > 0.0 > 1.2561305417778518E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.9039979384554813 > 3.3564893381157765 > 1.3847590466042647E-1 > 4.298852595607831 > 1.2096955865933576 > 1.4013947087376244E-1 > 5.440338555028522 > 1.4331290991488883 > 1.6189150020817084E-1 > 6.357422591566593 > 1.834450708820238 > 1.636891426159846E-1 > 6.688520043678757 > 2.0314269263703246 > 2.4274938339637614E-1 > 6.336817827228823 > 2.0518270279796886 > 2.442711882137435E-1 > 5.566522524865649 > 2.0644959662290012 > 2.578778972600737E-1 > 4.940297741723185 > 2.215109648108169 > 2.5869202887213205E-1 > 5.137595956118655 > 2.3322111396332126 > 3.2065191471810545E-1 > 3.9372754690768783 > 3.290502927521424E-1 > 3.9791913990779095 > 6.731116202201004 > joelib2.feature.types.atomlabel.AtomInAcceptor 197 2.0157019199902687E-40 2.321399817383495E-38 2.3593196054516106E-36 2.1161029932271595E-34 1.6749429554979555E-32 1.1699746014974385E-30 7.212171435141122E-29 3.9234565120845944E-27 1.8835833342118002E-25 7.980204659668411E-24 2.9837086529715335E-22 9.844915488887919E-21 2.8666902229696003E-19 7.366526106531346E-18 1.67054390266232E-16 3.3432299526432888E-15 5.904563517140822E-14 9.202854224254402E-13 1.2658157085640694E-11 1.53649663431115E-10 1.645909454271805E-9 1.555942203124595E-8 1.298058232038892E-7 9.556702904028434E-7 6.209193418600392E-6 3.5602089382521095E-5 1.8014780635612255E-4 8.044437174570601E-4 3.170118850928124E-3 1.1024746679043053E-2 3.3835678372158125E-2 9.164195620373511E-2 2.1904180440962578E-1 4.6203285576818265E-1 8.600662497133714E-1 1.412876317498653 2.0482812041717002 2.6205244020734804 2.9586938623172143 2.947983494742576 2.5921686788447715 2.0114751149546417 1.3774608479269945 8.32447890988866E-1 4.439642961829059E-1 2.089547401462006E-1 8.678998314639445E-2 3.181267397422019E-2 1.0290676827078847E-2 2.9376557348074804E-3 7.400670632724596E-4 1.6453397055851468E-4 3.228556257116446E-5 5.625347247076046E-6 1.1220988277082825E-6 1.8762170965535177E-6 1.0224152209279783E-5 5.2244725833175075E-5 2.3590092206749518E-4 9.400295158544641E-4 3.305725343629662E-3 1.025900495392376E-2 2.8096802789948253E-2 6.790812874389213E-2 1.4484377701812995E-1 2.726410367648814E-1 4.5289369869370877E-1 6.639211669690069E-1 8.589308693966695E-1 9.807253574607553E-1 9.885350519992304E-1 8.805204241043662E-1 6.96036166493327E-1 4.9669947142172477E-1 3.408512130433963E-1 2.67317608276294E-1 2.920929984443239E-1 4.0996519507792695E-1 5.937263333254466E-1 7.937170404127832E-1 9.470892899418087E-1 1.0000740171655165 9.325610810144359E-1 7.675483527057391E-1 5.575249352281781E-1 3.573881204591476E-1 2.0217623330679518E-1 1.0093307768478652E-1 4.446826427728974E-2 1.7289404895085386E-2 5.9323006478676586E-3 1.796308494939022E-3 4.8006191928980167E-4 1.1358540328280844E-4 2.605416393069938E-5 1.8457371869261722E-5 7.127978537693052E-5 3.1119288358518403E-4 1.210108379414788E-3 4.153967806269854E-3 1.258402081107439E-2 3.364256166262477E-2 7.937283282179684E-2 1.6526005538958344E-1 3.0365266506825245E-1 4.9237896384819113E-1 7.045877248901161E-1 8.897824699011847E-1 9.916212100473402E-1 9.752612290047724E-1 8.464655763941322E-1 6.483519668291223E-1 4.382536622178739E-1 2.614288213772827E-1 1.3762412339590888E-1 6.393649966993381E-2 2.621297640519993E-2 9.48411926428839E-3 3.028244007605799E-3 8.532924757741887E-4 2.1218669848380747E-4 4.6564139813596244E-5 9.017750255691471E-6 1.5411964930169142E-6 2.3245078144406985E-7 3.0939778390000266E-8 3.63426487452562E-9 3.7672907939261403E-10 3.446314456186832E-11 2.7822352519685927E-12 1.982193218403374E-13 1.246267623445846E-14 6.914962499285065E-16 3.385957756294327E-17 1.4631418465416097E-18 5.579618650815373E-20 1.877741448676435E-21 5.576738214907578E-23 1.4616315646645201E-24 3.3807165377541414E-26 6.900694364503849E-28 1.2430540619619082E-29 1.9760613834552337E-31 2.7721966544520234E-33 3.4321070765734783E-35 3.749823376367707E-37 3.615546782110233E-39 3.076453450757947E-41 2.3101485160534084E-43 1.530885266698377E-45 8.95279366916575E-48 4.62048641423406E-50 2.104408316130391E-52 8.458347252209719E-55 3.0002276013438E-57 9.391524226895621E-60 2.594365461371987E-62 6.324692487066695E-65 1.3606952378335664E-67 2.583422899943317E-70 4.3285589328990276E-73 6.4003592928123E-76 8.351770730527532E-79 9.617583440804577E-82 9.773869853396509E-85 8.765573393660982E-88 6.937568732538409E-91 4.8455988436301E-94 2.986763290920746E-97 1.624678160827972E-100 7.799146353989082E-104 3.3039996097191234E-107 1.235225061068325E-110 4.075354487793149E-114 1.1865823323236115E-117 3.048902622643424E-121 6.913570883061725E-125 1.3834850666115155E-128 2.443203946756151E-132 3.807659955357681E-136 5.236845745524715E-140 6.356156715897808E-144 6.808204638551723E-148 6.435522240306975E-152 5.368440939882099E-156 3.952080239583004E-160 2.5675358554290595E-164 1.4720429125885925E-168 7.447964771740872E-173 3.3255841892407257E-177 1.310422886584193E-181 4.556886188693805E-186 1.3984214734622612E-190 3.78722559918526E-195 9.051435435246838E-200 1.909092315055977E-204 0.0 > 9.977225652905581 > 1.466683974458661E1 > 2.0108095222329165E1 > 2.5294653024113686E1 > 2.920608383208451E1 > 3.1087548377002378E1 > 3.0594878328298464E1 > 2.782419623532821E1 > 2.3296235169775958E1 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 1.7889908086787813E1 > 1.2673256048221736E1 > 8.664583542697805 > 6.6481912002878145 > 7.1065521480498095 > 1.0172971711204116E1 > 1.5478046386373688E1 > 2.1954347463213455E1 > 2.7885987034530935E1 > 3.1439894106439844E1 > 6.583683139961147E-4 > 6.968383781530333E-4 > 1.0509138380170348E-3 > 0.0 > 5.373089640104163E-203 > 2.5473505837769963E-198 > 3.15321898533265E1 > 2.3004151196437547E-1 > 1.0657774919083312E-193 > 2.849640221943403E1 > 2.407478197607539E-1 > 3.935116185625068E-189 > 2.4046212071908574E1 > 2.5709739111883334E-1 > 1.2822176946995482E-184 > 2.0487336595596243E1 > 2.574068954932454E-1 > 3.6870511545265122E-180 > 1.961710207121199E1 > 7.056957428016035E-1 > 2.1882215791113854E1 > 8.519533004122977E-1 > 2.6170874206763475E1 > 8.56111800745939E-1 > 3.03235163138518E1 > 1.1494871426042759 > 3.2151353808021106E1 > 1.1522952847024863 > 3.0473760372130943E1 > 1.3060391062202523 > joelib2.feature.types.atomlabel.AtomIsSulfur 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.0 > 9.356420917718433E-176 > 2.095335302988528E-171 > 4.141050246051504E-167 > 7.222385423921093E-163 > 1.1705349479379459E1 > 5.281167209797136E-1 > 1.111639608541749E-158 > 1.1839972627427988E1 > 1.1753621818862248E-1 > 1.5099430073987104E-154 > 1.1860384615717878E1 > 2.560294325882056E1 > 2.3084831095441533E-2 > 1.809965466285981E-150 > 1.9012179037747064E1 > 4.001242595086162E-3 > 1.914666827996793E-146 > 1.2467953928148242E1 > 6.120350009901845E-4 > 1.787431175444581E-142 > 7.227311922891783 > 8.261726784512897E-5 > 1.472579107665503E-138 > 3.736152524696238 > 9.841891931068187E-6 > 1.8306941560720564 > 1.0346645010138106E-6 > 1.1506498887656205 > 9.599170362399122E-8 > 1.4775837277942727 > 7.859248913615452E-9 > 2.866761324679362 > 5.558161830311376 > 1.0706342479583337E-134 > 6.869368585569148E-131 > 3.8896067804141885E-127 > 1.9436039291621578E-123 > 8.570832920051439E-120 > 3.3354273119108913E-116 > 9.708789303994983 > 1.1454948028216926E-112 > 1.5069971921571936E1 > 3.4717461014683064E-109 > 2.084874231556022E1 > 9.285728485889478E-106 > 2.5992226408687696E1 > 2.1917811924348184E-102 > 2.9867305908799956E1 > 3.2885277468047235E1 > 3.6443431515087916E1 > 4.1947868289583035E1 > 4.946526811338744E1 > 5.7062712785897574E1 > joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen 197 6.737379834263836E-41 7.75861005054554E-39 7.884787744780656E-37 7.071463086518923E-35 5.596825162288679E-33 3.9091955138907757E-31 2.4096070927133086E-29 1.3107451632225934E-27 6.292213997173622E-26 2.6656424443103704E-24 9.965830472025346E-23 3.288049031431286E-21 9.573621753858347E-20 2.4599565391792257E-18 5.578170615859446E-17 1.1162702300363823E-15 1.9713334057340073E-14 3.072302752638424E-13 4.225529405145176E-12 5.128748894291613E-11 5.493573433516584E-10 5.192919876705734E-9 4.331930687429664E-8 3.1890737754436E-7 2.0718619906349134E-6 1.1878737076221877E-5 6.01025510739338E-5 2.683667657964631E-4 1.057493601430533E-3 3.6773922287478746E-3 1.1285358230465455E-2 3.0563559702930183E-2 7.304755929194832E-2 1.5407091946142512E-1 2.8677997915993036E-1 4.710751261703351E-1 6.828804933098485E-1 8.735996088930951E-1 9.862643711090546E-1 9.826241820951859E-1 8.639621983801755E-1 6.703710078582161E-1 4.590382722641573E-1 2.773931668257728E-1 1.4792984792373823E-1 6.961920388018608E-2 2.891448652378837E-2 1.0597785026855752E-2 3.4278982071971214E-3 9.784844264645151E-4 2.4648648322979046E-4 5.479557505035433E-5 1.0750064232404064E-5 1.86118618045624E-6 2.843686844971145E-7 3.834307229598148E-8 4.562524795611034E-9 4.791116781411672E-10 4.4399846178410216E-11 3.631109653409585E-12 2.620658626725126E-13 1.669147554413125E-14 9.381930216520378E-16 4.6537479285054663E-17 2.037167332277786E-18 7.869800813492098E-20 2.682958575580374E-21 8.071929942584421E-23 2.1431570162400133E-24 5.021619319943976E-26 1.0383571851939011E-27 1.8947981331457184E-29 3.0513520242295716E-31 4.336455247988677E-33 5.438643773571981E-35 6.019487938608106E-37 5.879517306942674E-39 5.068004447880836E-41 3.8551873779749745E-43 2.5880173600719448E-45 1.5332115024408543E-47 8.0158603433043875E-50 3.698378920919214E-52 1.505864371227112E-54 5.410949747861355E-57 1.7158303006796655E-59 4.801626280677534E-62 1.1858112520247367E-64 2.5843776029774813E-67 4.970608521938981E-70 8.436772555549705E-73 1.2637358684532562E-75 1.6705115122076213E-78 1.9487486321401374E-81 2.0062052546734744E-84 1.822670202088028E-87 1.461349224132619E-90 1.0339823437926852E-93 6.456325568400945E-97 3.5577130036233E-100 1.730093561644166E-103 7.424743563013898E-107 2.811943024913168E-110 9.398201775852475E-114 2.77201900050276E-117 7.215406949875374E-121 1.657443175367501E-124 3.35992555457862E-128 6.010821785503872E-132 9.489672801225197E-136 1.322153304751794E-139 1.6256445075314504E-143 1.7639348351373855E-147 1.6890895797512044E-151 1.4273682039047062E-155 1.0644678362188673E-159 7.005550344106586E-164 4.068788947886482E-168 2.0854570869437797E-172 9.433015367354408E-177 3.7654164535748656E-181 1.3264432675781184E-185 4.12360951782425E-190 1.1313046616713877E-194 2.7390175173010027E-199 5.85225488243702E-204 1.1034809630827623E-208 1.8361985817873625E-213 2.6964206209682504E-218 3.494369464766161E-223 3.9963470243752417E-228 4.03339499223406E-233 3.592456399433957E-238 2.8237448176905847E-243 1.958720991222302E-248 1.1990378648827327E-253 6.477484885863793E-259 3.088112464402617E-264 1.299250815420452E-269 4.823986431458504E-275 1.5806377390337273E-280 4.570585167396187E-286 1.166338078651481E-291 2.6265779453423413E-297 5.2199858004336113E-303 9.155067268723795E-309 1.416990529E-314 1.9353E-320 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 4.565534217253115E-99 > 8.392651680628921E-96 > 1.3615073396325129E-92 > 1.9491890620571396E-89 > 2.462641168161217E-86 > 2.745753184108738E-83 > 6.155350257008736E1 > 2.7016870891175118E-80 > 6.03029849621331E1 > 2.345966411248237E-77 > 5.283734886378804E1 > 1.7977186461959056E-74 > 4.110310704126643E1 > 1.215723599276242E-71 > 2.8293539029813346E1 > 1.72083031335403E1 > 9.24323090231428 > 4.391524353822003 > 1.8770274160293248 > 8.315555485708721E-1 > 7.255396684989713E-69 > 3.8212079111818554E-66 > 1.7760425450269844E-63 > 7.284827171586287E-61 > 2.6369283627070255E-58 > 8.423461613028649E-56 > 6.965439966427096E-1 > 2.374630608771267E-53 > 1.354206582273339 > 5.907649392579699E-51 > 3.1046587676573423 > 1.2970196481761835E-48 > 6.525374880556414 > 2.512994790512053E-46 > 1.2153804963520354E1 > 1.9985909350412026E1 > 2.900474760622131E1 > 3.7147502306877655E1 > 4.198590980030669E1 > 4.187846323148616E1 > 4.2968462335423377E-44 > 6.48367485040936E-42 > 8.633876519736906E-40 > 1.0146204932128536E-37 > 1.0522395407600383E-35 > 9.630277377026418E-34 > 3.6863036032679815E1 > 7.778147338518532E-32 > 2.8635492639666094E1 > 5.544044734613293E-30 > 1.963050223995327E1 > 3.4873093738429984E-28 > 1.1876031933708488E1 > 1.9358309065943301E-26 > 6.340514441924582 > 2.9873824764565255 > 1.242139452437451 > 4.5578819888497496E-1 > 1.4759409775859555E-1 > 4.217820549354455E-2 > 9.483257701303484E-25 > 4.099783057398654E-23 > 1.564146370514263E-21 > 5.266318208946339E-20 > 1.56476813659005E-18 > 4.1030431280920914E-17 > 9.49457132358936E-16 > 1.9389108116902938E-14 > 3.494246155518682E-13 > 5.557280959338665E-12 > 7.799816930741331E-11 > 9.660946325090165E-10 > 1.0560102807241566E-8 > 1.0186614393635177E-7 > 8.671712717255636E-7 > 6.514683094200365E-6 > 4.319120369905327E-5 > 2.527035396181857E-4 > 1.3047945922680048E-3 > 5.945513461864314E-3 > 0.0 > 5.359318775240886E-203 > 2.5408972080725283E-198 > 1.063108995368272E-193 > 3.925379774780801E-189 > 1.2790830939512554E-184 > 3.6781465393326644E-180 > 2.390870963417123E-2 > 8.484939023054908E-2 > 2.6575384944813896E-1 > 7.346378885193412E-1 > 1.7925816019235952 > 3.8618320111029427 > 7.348666962656043 > 1.2362409711642536E1 > 1.8417033168331923E1 > 2.437797162172515E1 > 9.33410081987586E-176 > 2.0903987543678084E-171 > 4.1314164944919725E-167 > 7.205796798094976E-163 > 1.1091192257585046E-158 > 1.5065642125138645E-154 > 1.8059688319637725E-150 > 1.9104956164821774E-146 > 1.783590009299178E-142 > 1.4694581000252082E-138 > 2.8851166884922108E1 > 3.0878550286345963E1 > 3.04580382566974E1 > 2.8445063134891715E1 > 2.588748525134575E1 > 2.335010649443331E1 > 2.077864516181456E1 > 1.7938671879840395E1 > 1.4968918113656033E1 > 1.2561305417778518E1 > 1.0683967888047132E-134 > 6.855215812920895E-131 > 3.881708154305593E-127 > 1.939714529565217E-123 > 8.553935056136871E-120 > 3.328949976076638E-116 > 1.1433041508826507E-112 > 3.465209386316605E-109 > 9.268519643361391E-106 > 2.1877840812586005E-102 > 4.557343166065833E-99 > 8.377842600157439E-96 > 1.3591451889878528E-92 > 1.9458649631986423E-89 > 2.4585142800888064E-86 > 2.7412330719771048E-83 > 2.6973194316378514E-80 > 2.342243217838189E-77 > 1.7949187314775824E-74 > 1.213866092538225E-71 > joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 7.244525766323905E-69 > 3.815595546944597E-66 > 1.7734865364523752E-63 > 7.274558641210602E-61 > 2.6332894133506145E-58 > 1.6644468388074876 > 8.412086462215419E-56 > 1.753029982029388 > 2.371494126085773E-53 > 1.780585854229154 > 5.900021163092168E-51 > 1.992060195731528 > 1.2953832476256014E-48 > 2.0298502735858275 > 2.5098985858323068E-46 > 2.0350069228459167 > 2.1194970975299636 > 2.2614191181227676 > 6.012329834614992E-4 > 3.031418850331031 > 9.999999999999807E-4 > 3.034192596247671 > 1.000000000000013E-3 > 4.291679307276657E-44 > 6.476070100635112E-42 > 8.62400522301569E-40 > 1.0134904746198918E-37 > 1.051098756826773E-35 > 9.620121658781258E-34 > 7.770174941861232E-32 > 5.53852627197662E-30 > 3.4839413403807395E-28 > 1.9340185658255384E-26 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 9.474660001486723E-25 > 4.096187428790254E-23 > 1.5628208522393114E-21 > 5.2620111602004494E-20 > 1.5635346966914842E-18 > joelib2.feature.types.atomlabel.AtomInRing 7 1.2E1 1.2E1 1.2E1 6.0 0.0 0.0 0.0 > 4.099930287631027E-17 > 9.487649064863143E-16 > 1.937554571928509E-14 > 3.491905369391496E-13 > 5.553722556408269E-12 > 4.113467055299613E-2 > 8.395808395748199E-2 > 1.354360692739616E-1 > 7.795053276826683E-11 > 9.655331543447885E-10 > 1.0554277166899129E-8 > 1.018129472224677E-7 > 8.667438191921894E-7 > 6.511660739604978E-6 > 4.3172393034306286E-5 > 2.526003654908844E-4 > 1.3042943813538705E-3 > 5.9433549102112316E-3 > 2.3900296226119097E-2 > 8.481893778296978E-2 > 2.656470309878755E-1 > 7.342584480143922E-1 > 1.791196185372857 > 3.85677246795579 > 7.3310096103173965 > 1.2305678090567334E1 > 1.8252906485681283E1 > 2.395517881903809E1 > 2.7886394510601086E1 > 2.893278398656392E1 > 2.6992878798155683E1 > 2.299767041306523E1 > 1.832758071193722E1 > 1.4082769701974684E1 > 1.0725515776240222E1 > 8.235227854989196 > 6.503570593362164 > 5.603228903879077 > 6.007085236172449E-24 > 2.236740746816118E-22 > 7.349887543110944E-21 > 2.1313703936815233E-19 > 5.454442315716559E-18 > 1.2318418862189017E-16 > 2.4551202655940954E-15 > 4.318210059735678E-14 > 6.702671703785898E-13 > 9.181324166741272E-12 > 1.1098796391876405E-10 > 1.1840216320201149E-9 > 1.1146963510023663E-8 > 9.261188240916898E-8 > 6.790316753488124E-7 > 4.393661002004127E-6 > 2.50885895726663E-5 > 1.2642679782778733E-4 > 5.622315584066284E-4 > 2.20650283591693E-3 > 7.641998542313903E-3 > 2.335729795589714E-2 > 6.300157996390202E-2 > 1.4996622891246372E-1 > 3.1502766219445066E-1 > 5.840057185137507E-1 > 9.554296150841266E-1 > 1.3794103736095904 > 1.757524817758559 > 1.976162413383901 > 1.9609069822445733 > 1.717135397024153 > 1.326982753746933 > 9.049804679764212E-1 > 5.446610553567125E-1 > 2.8928547626915524E-1 > 1.355938921034986E-1 > 5.608759439538504E-2 > 2.0474188138515793E-2 > 6.595682714944762E-3 > 1.8751068119808468E-3 > 4.704413169913447E-4 > 1.0415930955717718E-4 > 2.0351851143998166E-5 > 3.5093196835948208E-6 > 5.340170667373977E-7 > 7.17134359976207E-8 > 8.498829475280898E-9 > 8.888549376928831E-10 > 8.203814900094671E-11 > 6.682115934757652E-12 > 4.803141151192092E-13 > 3.04684164137177E-14 > 1.705640914374988E-15 > 8.426331052986664E-17 > 3.6736909625156945E-18 > 1.4134482480088694E-19 > 4.799217069589154E-21 > 1.4380502605578424E-22 > 3.802690032897376E-24 > 7.181912425594218E-1 > 7.396427437422862E-1 > 8.321568497504861E-1 > 8.874031733551261E-26 > 1.8275287515755508E-27 > 3.3213959271274473E-29 > 5.327092881779004E-31 > 7.540030092845096E-33 > 9.418225380783674E-35 > 1.0381934118816774E-36 > 1.0099518010304532E-38 > 8.670341773347794E-41 > 6.568783920329016E-43 > 4.3918441948081273E-45 > 2.591326062915413E-47 > 1.3493058126893633E-49 > 6.2002886638494666E-52 > 2.514355124483204E-54 > 8.998176639627186E-57 > 2.8418136869256847E-59 > 7.920450399043296E-62 > 1.9481273582450075E-64 > 4.228613596358593E-67 > 8.100127372984484E-70 > 1.369300870248253E-72 > 2.0427683008612156E-75 > 2.6893821963547075E-78 > 3.1246338325262883E-81 > 3.203752262851171E-84 > 2.8988911658929636E-87 > 2.314824580637683E-90 > 1.6312384503886894E-93 > 1.0144484990342548E-96 > joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount 13 3.004065125379756 1.250287471325091 1.104176199162643 9.276984300581298E-1 7.643724523226205E-1 2.731278229915555E-1 2.662099655507694E-1 2.386993848008016E-1 2.3366292937561725E-1 1.6660794985083588E-1 1.355096328806473E-1 6.722835924577608E-3 8.24212487499402E-4 > joelib2.feature.types.atomlabel.AtomIsPositive 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 1.369655455344431E-1 > 1.6149763253587515E-1 > 1.6344122633003813E-1 > 2.1928283771095186E-1 > 2.3014674005794422E-1 > 2.568353368002547E-1 > 2.576826645784734E-1 > 3.1834483432029204E-1 > 3.241846935130252E-1 > 1.012720886385729 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 9.727933975675152E-1 > 9.782839358472538E-1 > 9.991971216956868E-1 > joelib2.feature.types.atomlabel.AtomElectronAffinity 1.262194443013933 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 0.0 > 2.5869202887213205E-1 > 1.331641376811947E-205 > 3.2065191471810545E-1 > 6.31361327303933E-201 > 3.290502927521424E-1 > 2.641690058595235E-196 > 9.75436352530851E-192 > 3.178551128083955E-187 > 9.140556892615689E-183 > 2.319686528920059E-178 > 5.195162476557481E-174 > 1.0267912481528267E-169 > 1.790929012275867E-165 > 2.7566890124535367E-161 > 3.744642554539529E-157 > 4.488964296908665E-153 > 4.748922956107403E-149 > 4.433607940929582E-145 > 3.6528567261098806E-141 > 2.655957861579792E-137 > 1.7042092260035724E-133 > 9.65023376147853E-130 > 4.822430138004685E-126 > 2.12670496892541E-122 > 8.276786191827009E-119 > 2.8426894456033963E-115 > 8.616091201531529E-112 > 2.3046466440293475E-108 > 5.440159051874932E-105 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 1.1332664629324502E-101 > 2.578778972600737E-1 > 2.0833664499239643E-98 > 2.5869202887213205E-1 > 3.3799671953177854E-95 > 3.2065191471810545E-1 > 4.839187994527714E-92 > 3.290502927521424E-1 > 6.114285203174358E-89 > 6.817608857373757E-86 > 6.708596314131977E-83 > 5.8256505114306006E-80 > 4.464474891952295E-77 > 3.019322701049806E-74 > joelib2.feature.types.ElectrogeometricalState 197 1.2394838445732502E-10 1.5138645945497113E-9 1.6317228157849986E-8 1.552097262266848E-7 1.3028807641628577E-6 9.651695324871133E-6 6.309801958972777E-5 3.6403324389828E-4 1.8534443696430203E-3 8.327818620642096E-3 3.3021450989820914E-2 1.1555114149694427E-1 3.5683341820936415E-1 9.724560731628423E-1 2.338770774506144 4.963848477677487 9.297422493421928 1.5368086974367266E1 2.241765831268025E1 2.8858507977790538E1 3.2784660827767894E1 3.2868562626792716E1 2.90806396393338E1 2.270600324212784E1 1.5645646458177039E1 9.514516177287756 5.109158126201158 2.434625590560671 1.0768227500892074 6.034585369591368E-1 8.295742671876081E-1 1.9531910135986044 4.594337240419769 9.67594690982797 1.8015517176967844E1 2.9622052012556907E1 4.303565146787902E1 5.532750236759411E1 6.315840284045993E1 6.449656331696062E1 5.984508478429882E1 5.196646949165232E1 4.419259824441022E1 3.853030682785184E1 3.488343589745204E1 3.1754711603666486E1 2.7670236377555113E1 2.220877302931757E1 1.6057659339535725E1 1.0345978037514035E1 5.9212255907686835 3.046558567210565 1.5464541337056839 1.1456098113384756 1.7481350430135063 3.5315563034706097 6.820932067692912 1.176448611809568E1 1.7939737523105624E1 2.416201477181404E1 2.877079385230172E1 3.039234485225831E1 2.876730815591268E1 2.507161923614745E1 2.145513039539689E1 2.0032241973660582E1 2.186095578768801E1 2.639875715304043E1 3.1688540730643652E1 3.5235906712523125E1 3.519915118085345E1 3.1263629081499957E1 2.4700920582441704E1 1.7652846509025128E1 1.2196892709477618E1 9.767284472853849 1.105826575083062E1 1.6117262400609295E1 2.433884885343463E1 3.439841596545463E1 4.439126281848889E1 5.229787730524336E1 5.656141967666444E1 5.644977370819256E1 5.210143849577672E1 4.4401493049674905E1 3.480433611147014E1 2.5052496426551723E1 1.6750490896534348E1 1.0935214974099809E1 7.859394332901354 7.063128441804665 7.637518559164541 8.553054798274264 8.976492868761586 8.50856139605588 7.254067863507713 5.683120361557957 4.3605201784588745 3.701542950207986 3.881855531834828 4.925257892599959 6.888638752764825 9.990389704939364 1.4515934093478428E1 2.0451599778379325E1 2.7053350273205638E1 3.275913490960076E1 3.5720383970616E1 3.474082057836403E1 2.9982401341582847E1 2.289944166940353E1 1.5456623299007111E1 9.213612324340012 4.848596911263279 2.2521375094859204 9.232662928572741E-1 3.3403535457990874E-1 1.0665500798193436E-1 3.0053038311194345E-2 7.47328061199108E-3 1.6400182680193192E-3 3.176142119917288E-4 5.428310596640239E-5 8.187339655736343E-6 1.0897683743184613E-6 1.2800850495085956E-7 1.3269564260247977E-8 1.2139133832228427E-9 9.800132165434729E-11 6.982152960246787E-12 4.389954071179499E-13 2.4358121097414973E-14 1.1927262693460365E-15 5.154077851661447E-17 1.965505911030293E-18 6.614711763988878E-20 1.9645391370130713E-21 5.149008822405472E-23 1.1909671345403847E-24 2.4310232273023523E-26 4.379168235539984E-28 6.961572361048429E-30 9.766439042575961E-32 1.2091448655302209E-33 1.3210936910416464E-35 1.273802483660506E-37 1.0838863683341893E-39 8.139141664777171E-42 5.393698310497138E-44 3.1543355083840333E-46 1.6279546734408777E-48 7.414637495143891E-51 2.980236487183993E-53 1.0571210533406047E-55 3.309115357467591E-58 9.141390940001458E-61 2.2285677823251344E-63 4.79460245527415E-66 9.103167824048004E-69 1.5252663374991814E-71 2.2553399451512985E-74 2.943008582240174E-77 3.389098844878807E-80 3.444214038538939E-83 3.0889382031159703E-86 2.4447896457623567E-89 1.7076032213552924E-92 1.0525569991772648E-95 5.725553430844504E-99 2.748542839885521E-102 1.1643960922617888E-105 4.353235462047537E-109 1.4362722434851307E-112 4.18190889444677E-116 1.074547348850469E-119 2.436630841928628E-123 4.876038289826664E-127 8.611080869416712E-131 1.342027510502827E-134 1.845773300902331E-138 2.2403119264704007E-142 2.399671603863429E-146 2.2683409031093783E-150 1.892247874623332E-154 1.3930314400007986E-158 9.050175494388726E-163 5.188792140762398E-167 2.6253592288604162E-171 1.172261197087383E-175 4.619268779808821E-180 1.606331836212232E-184 4.929586489957141E-189 1.3350542232006233E-193 3.1908068031169876E-198 6.730003715687261E-203 0.0 > 1.8020293888933298E-71 > 9.491337059687436E-69 > 4.411701431455865E-66 > 1.8096643031842047E-63 > 6.5509323712274E-61 > 2.0927695228699537E-58 > 5.900011767379794E-56 > 9.439502091932143E-1 > 1.4679036263997782E-53 > 1.061810562292755 > 3.222963585706787E-51 > 1.0651658147932637 > 6.244913738404035E-49 > 6.899104383972425E-1 > 8.244916041581585E-1 > 8.378981744485884E-1 > 9.192192867271266E-1 > 1.0678510490756128E-46 > 9.990014680336681E-1 > 1.6114176020122297E-44 > 1.0202323624891687 > 2.145945645943532E-42 > 1.1049746940559944 > 2.521985131215464E-40 > 1.1645950783381864 > 2.6156493078625907E-38 > joelib2.feature.types.atomlabel.AtomInConjEnvironment 7 2.2E1 2.0E1 2.2E1 2.2E1 2.0E1 1.8E1 8.0 > 1.1866278630401272 > 2.3940306121239913E-36 > 1.3188963684367547 > 1.933717701354687E-34 > 1.3783821361045937E-32 > 8.670804392888099E-31 > 4.8135150241195535E-29 > bond label versionID 1727234639 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 0 0 0 0 0 > 8.834321895046664E-2 > 8.939006245594815E-2 > 1.1982542323323006E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 2.3581882124019667E-27 > 0.0 > 1.0195482568051097E-25 > 0.0 > 3.890006244211962E-24 > 0.0 > 1.3098030585849912E-22 > 0.0 > 3.892018462755007E-21 > 0.0 > 1.0206033114252982E-19 > 0.0 > 2.3618496295002572E-18 > 4.823482475987201E-17 > 8.693253732518953E-16 > 1.3826657215636717E-14 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 7.0E1 > 0.0 > 1.0E2 > 0.0 > 1.2322222222222223E2 > 1.172222222222222E2 > 1.271111111111111E2 > 9.177777777777776E1 > 1.1072222222222223E2 > 0.0 > 0.0 > 0.0 > 0.0 > 1.940730478876456E-13 > 0.0 > 2.4039556249079027E-12 > 0.0 > 2.627851726486175E-11 > 0.0 > 2.5350612554146373E-10 > 0.0 > 2.1581878817222897E-9 > 0.0 > 1.6214487785191957E-8 > 0.0 > 1.0750543309541623E-7 > 6.290291801671459E-7 > 3.2480625355115186E-6 > 1.4801004903481812E-5 > 0.0 > 0.0 > 0.0 > 0.0 > 5.952114726871012E-5 > 0.0 > 2.1123444375381104E-4 > 0.0 > 6.615637287100267E-4 > 0.0 > 1.8284894580685382E-3 > 0.0 > 4.4599263110825516E-3 > 0.0 > 9.60016267678022E-3 > 0.0 > 1.8236758500188056E-2 > 3.0573117491966444E-2 > 4.523394826344251E-2 > 5.9066479109923735E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 6.807803722643578E-2 > 0.0 > 6.926828214897764E-2 > 0.0 > 6.2237501134777905E-2 > 0.0 > 4.940062003931686E-2 > 0.0 > 3.46277402822518E-2 > 0.0 > 2.1276739879650404E-2 > 0.0 > 1.0820894335874206E-2 > 2.543124684794786E-3 > -6.034872086260232E-3 > -1.8423165837283907E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomHeavyValence 1.6284027777777776 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.0 > 1.2E1 > 1.2E1 > 1.2E1 > joelib2.feature.types.atomlabel.AtomPartialCharge 197 -1.138000284609256E-12 -1.3900678863642652E-11 -1.4984520228542261E-10 -1.4254857061424258E-9 -1.1967297398050502E-8 -8.866301452419801E-8 -5.796983909846524E-7 -3.3448364649157166E-6 -1.703181283219961E-5 -7.653499443858451E-5 -3.035095959330841E-4 -1.062179683958501E-3 -3.28047510980287E-3 -8.941053546702219E-3 -2.1505712574118426E-2 -4.564909487977398E-2 -8.55113370400024E-2 -1.4136061165390662E-1 -2.062273811174711E-1 -2.6550788925240487E-1 -3.016627777153339E-1 -3.024678439872517E-1 -2.6763928383638375E-1 -2.0899381190587765E-1 -1.4402159521089425E-1 -8.758117344266515E-2 -4.697626573906164E-2 -2.2125691168197043E-2 -8.761134972238568E-3 -1.5386477466582693E-3 4.694735886535286E-3 1.5419564063674427E-2 3.75377090989654E-2 7.931989612393703E-2 1.4763669772169447E-1 2.4237907889938198E-1 3.508897758785987E-1 4.4751332896434326E-1 5.016844692575158E-1 4.9179433209861345E-1 4.163242753815849E-1 2.946587325176442E-1 1.5758074588898618E-1 3.450988986172214E-2 -5.521521054481974E-2 -1.0476078144066614E-1 -1.1789739054341966E-1 -1.0520343831480088E-1 -7.962408013862333E-2 -5.234748598187882E-2 -3.0263612263268236E-2 -1.577189485388066E-2 -8.460374497249502E-3 -7.371797014319328E-3 -1.271853649214999E-2 -2.643517684993544E-2 -5.127604209788366E-2 -8.847970333237949E-2 -1.3487107825253353E-1 -1.8139045316553398E-1 -2.150590751052296E-1 -2.2428681730310301E-1 -2.044220884391074E-1 -1.5955878822493194E-1 -9.937803718341243E-2 -3.389929971292798E-2 2.9603340856094878E-2 8.592335999011744E-2 1.2973163177499983E-1 1.5527478416883408E-1 1.589192746900141E-1 1.4221328925872584E-1 1.1240020620016393E-1 7.967074750663E-2 5.324902318900829E-2 3.889694025502416E-2 3.856404838288346E-2 5.100545602147379E-2 7.211477169104327E-2 9.513014706082974E-2 1.1190334540939462E-1 1.1573352705558215E-1 1.0445629234323034E-1 8.153555050954804E-2 5.408010107015877E-2 2.900716491109913E-2 9.80042342543764E-3 -4.504725510942485E-3 -1.8178321222564547E-2 -3.648439079976225E-2 -6.302654040704685E-2 -9.734738833429847E-2 -1.337698232790329E-1 -1.6274772502875967E-1 -1.7493273030664144E-1 -1.6599162082819485E-1 -1.3900085019644545E-1 -1.0268428071235665E-1 -6.683407664235509E-2 -3.8099996659905586E-2 -1.8423165837283907E-2 -6.034872086260232E-3 2.543124684794786E-3 1.0820894335874206E-2 2.1276739879650404E-2 3.46277402822518E-2 4.940062003931686E-2 6.2237501134777905E-2 6.926828214897764E-2 6.807803722643578E-2 5.9066479109923735E-2 4.523394826344251E-2 3.0573117491966444E-2 1.8236758500188056E-2 9.60016267678022E-3 4.4599263110825516E-3 1.8284894580685382E-3 6.615637287100267E-4 2.1123444375381104E-4 5.952114726871012E-5 1.4801004903481812E-5 3.2480625355115186E-6 6.290291801671459E-7 1.0750543309541623E-7 1.6214487785191957E-8 2.1581878817222897E-9 2.5350612554146373E-10 2.627851726486175E-11 2.4039556249079027E-12 1.940730478876456E-13 1.3826657215636717E-14 8.693253732518953E-16 4.823482475987201E-17 2.3618496295002572E-18 1.0206033114252982E-19 3.892018462755007E-21 1.3098030585849912E-22 3.890006244211962E-24 1.0195482568051097E-25 2.3581882124019667E-27 4.8135150241195535E-29 8.670804392888099E-31 1.3783821361045937E-32 1.933717701354687E-34 2.3940306121239913E-36 2.6156493078625907E-38 2.521985131215464E-40 2.145945645943532E-42 1.6114176020122297E-44 1.0678510490756128E-46 6.244913738404035E-49 3.222963585706787E-51 1.4679036263997782E-53 5.900011767379794E-56 2.0927695228699537E-58 6.5509323712274E-61 1.8096643031842047E-63 4.411701431455865E-66 9.491337059687436E-69 1.8020293888933298E-71 3.019322701049806E-74 4.464474891952295E-77 5.8256505114306006E-80 6.708596314131977E-83 6.817608857373757E-86 6.114285203174358E-89 4.839187994527714E-92 3.3799671953177854E-95 2.0833664499239643E-98 1.1332664629324502E-101 5.440159051874932E-105 2.3046466440293475E-108 8.616091201531529E-112 2.8426894456033963E-115 8.276786191827009E-119 2.12670496892541E-122 4.822430138004685E-126 9.65023376147853E-130 1.7042092260035724E-133 2.655957861579792E-137 3.6528567261098806E-141 4.433607940929582E-145 4.748922956107403E-149 4.488964296908665E-153 3.744642554539529E-157 2.7566890124535367E-161 1.790929012275867E-165 1.0267912481528267E-169 5.195162476557481E-174 2.319686528920059E-178 9.140556892615689E-183 3.178551128083955E-187 9.75436352530851E-192 2.641690058595235E-196 6.31361327303933E-201 1.331641376811947E-205 0.0 > 1.4547124758251402 > 1.462922191126895 > 1.5374983929745605 > 8.705803899891434E-1 > 9.95937031685131E-1 > 1.0705703706770808 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomFreeOxygenCount 7 1.0E1 0.0 0.0 0.0 4.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 0.0 > 0.0 > 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomFreeOxygenCount 6.700694444444446E-1 > 0.0 > joelib2.feature.types.atomlabel.AtomInAromaticSystem 13 1.3060391062202523 1.1522952847024863 1.1494871426042759 8.56111800745939E-1 8.519533004122977E-1 7.056957428016035E-1 2.574068954932454E-1 2.5709739111883334E-1 2.407478197607539E-1 2.3004151196437547E-1 9.53996150605844E-3 9.99999999999946E-4 6.456125588312695E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.164819514765367E1 > 1.2838209651384231E1 > 1.5950921376433094E1 > 1.991735907616061E1 > 2.3154383674878456E1 > 2.4297955862730642E1 > 2.2942725117770642E1 > 1.9975672791284094E1 > 1.7326694971489434E1 > 1.729997000859758E1 > 1.225959840393742 > 2.1789201062674024E1 > 3.1588562943690096E1 > 4.5943556926410736E1 > 6.2547363719642E1 > 7.813774527068358E1 > 8.951078524951733E1 > 9.443847412373849E1 > 9.209200182329661E1 > 8.30247672814914E1 > 6.899196788285802E1 > 5.267743995847257E1 > 3.721047002895596E1 > 2.5537623296036703E1 > 1.9954241389048363E1 > 2.1928940463187363E1 > 3.192146359920309E1 > 4.883905526401374E1 > 6.937580149416462E1 > 8.815392081233526E1 > 9.940780268822078E1 > 1.3291094563345166E2 > 1.6215817132080312E2 > 2.1445132074336595E2 > 2.7510299538018114E2 > 3.231189003949131E2 > 3.407258962272696E2 > 3.2362518027112264E2 > 2.860559041729768E2 > 2.578536066615087E2 > 2.753227869300597E2 > 9.973525744483668E1 > 9.022211825225341E1 > 7.633069893187586E1 > 6.540156187140666E1 > 6.314921839552453E1 > 7.096093995183033E1 > 8.521227758438442E1 > 9.889817833026517E1 > 1.0492294595564762E2 > 9.946883589211666E1 > 3.696405179904364E2 > 5.555400004913545E2 > 8.228355477470055E2 > 1.1348524065120755E3 > 1.4368244269367842E3 > 1.6714984962243389E3 > 1.794048452110486E3 > 1.7807157696881752E3 > 1.6323894533353055E3 > 1.376051225622346E3 > joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 8.357577558802156E1 > 6.20629583654146E1 > 4.070120327180234E1 > 2.3597110790421517E1 > 1.2212629978213348E1 > 6.029764729917868 > 3.9108587664359837 > 5.216620630352243 > 1.0240309078189863E1 > 1.989084035182921E1 > 1.0622232462651039E3 > 7.54711640722555E2 > 5.151503067677197E2 > 3.907932605341443E2 > 4.1001328886059304E2 > 5.800183694965217E2 > 8.789415406191886E2 > 1.2453683757534002E3 > 1.5813653752397927E3 > 1.7825367757052288E3 > 1.8992012051088971 > 2.3717127078739435 > 3.169202412175243 > 3.474863613173635E1 > 4.081277358772891 > 5.391922267829359E1 > 4.801218600442048 > 7.453397057648465E1 > 5.070114493162735 > 9.275475793883079E1 > 4.832098229156761 > 1.0619388526198334E2 > 4.313540423563014 > 1.1616032879060461E2 > 3.9827759877709172 > 1.2751170739413455E2 > 4.41275798350789 > 1.4527211161821114E2 > 1.6992254851308778E2 > 1.9505156304093396E2 > 1.7869545479699118E3 > 1.612839044229523E3 > 1.3563398585825644E3 > 1.1470162718907914E3 > 1.0860337666410169E3 > 1.1993054162065528E3 > 1.4263393585241452E3 > 1.6488194046694534E3 > 1.7467308978917893E3 > 1.655112797080246E3 > 6.095800019362605 > 9.250051611430418 > 1.3667392243037911E1 > 2.098621721234604E2 > 1.868681648018317E1 > 2.053496200682374E2 > 2.335719882386521E1 > 1.7982956493845188E2 > 2.673785320937957E1 > 1.3986038503980143E2 > 2.8176962691671253E1 > 9.626496247032655E1 > 2.7441134000245473E1 > 5.854748621413766E1 > 2.4709237361546705E1 > 3.144905778198687E1 > 2.0515996912977847E1 > 1.4946352514882292E1 > 6.40624445724636 > 2.898648909306544 > 1.390435308244582E3 > 1.03247757620703E3 > 6.770776449261888E2 > 3.9246018846917906E2 > 2.0279662730984492E2 > 9.909093914686828E1 > 0 > 6.154331914928337E1 > 7.784232041712903E1 > 1.5030556348141744E2 > 2.91221449675218E2 > 1.5671923768111819E1 > 1.1128404212511187E1 > 7.805953815070901 > 2.583019164720042 > 6.467436355139572 > 5.1853416407720605 > 7.658813364595976 > 1.1945904807363192E1 > 1.1610083040904629E1 > 2.5121722751966715E1 > 1.799196586048669E1 > 4.6793567963125895E1 > 2.5643042667239445E1 > 7.694944518170793E1 > 3.2614157364540034E1 > 1.116750071803267E2 > 3.679786883224326E1 > 1.4302817097754837E2 > 1.6165925637768532E2 > 1.6124742337420693E2 > 5.087818314618754E2 > 7.902290587209046E2 > 1.0948276539841515E3 > 0.0 > 1.3691701171656114E3 > 0.0 > 1.583142681304222E3 > 0.0 > 1.7624099010845632E3 > 0.0 > 1.983821214163829E3 > 0.0 > 2.32129236622899E3 > 0.0 > 2.772215511633212E3 > 0.0 > 3.2225078753670077E3 > 0.0 > 0.0 > 0.0 > 6.146232361542119E-1 > 6.099061858424398E-1 > 7.029476042246091E-1 > 8.470875110524252E-1 > 3.6958438529213645E1 > 9.712054887140597E-1 > 3.352972804137035E1 > 1.0132186287116052 > 2.85800496066453E1 > 1.419378382354534E2 > 9.516623729713867E-1 > 2.4880415018568627E1 > 1.1025969410303877E2 > 8.186997759122258E-1 > 2.458044350689667E1 > 7.558725497023761E1 > 6.88380927696969E-1 > 2.816725117902552E1 > 4.5729195177329586E1 > 6.484341161744823E-1 > 3.418270817038104E1 > 2.4414719320685997E1 > 3.984442010094683E1 > 1.1503317517035967E1 > 4.2338044711260025E1 > 4.7830803077493815 > 4.01592020311037E1 > 1.7551144090734643 > 5.683506805383114E-1 > 1.62420383168008E-1 > joelib2.feature.types.ConjElectroTopolState 1.6771166273276241 > 3.489789376524784E3 > 3.4252323149943763E3 > 3.003691710756437E3 > 0.0 > 2.3374809010654394E3 > 0.0 > 1.6092663428474816E3 > 0.0 > 9.788224760841915E2 > 0.0 > 5.257567923018904E2 > 0.0 > 2.497183532653821E2 > 0.0 > 1.0644736886336204E2 > 0.0 > 4.6180650170665444E1 > 0.0 > 0.0 > 0.0 > 7.696127593880073E-1 > 1.0817536905698524 > 1.5604791962632771 > 2.128876515987807 > 3.3749039933158485E1 > 2.6773657253397602 > 2.5063586823383055E1 > 3.0956479313822074 > 1.6437163476805605E1 > 3.3015959546186657 > 9.529275060453536 > 3.2562638260371948 > 4.929888491590547 > 2.967542258657995 > 2.4275773176023225 > 2.4895169202997387 > 1.5574659824664792 > 2.0509008110385682 > 4.010296559635161 > 7.784966042372633 > 3.618100592529507E1 > 6.77036439019737E1 > 1.5428269348216241E2 > 0.0 > 3.240505542656897E2 > 0.0 > 6.03510303973263E2 > 0.0 > 9.924058855397138E2 > 0.0 > 1.4402253713793484E3 > 0.0 > 1.8445364734075263E3 > 0.0 > 2.084766851245857E3 > 0.0 > 2.0794139831169186E3 > 0.0 > 0.0 > 0.0 > 1.916275041955947 > 1.3643955435549364 > 9.478462256000099E-1 > 7.585185071077923E-1 > 1.359996687137377E1 > 8.579793288515338E-1 > 2.1106731182763465E1 > 1.2686141581234425 > 2.9188898844247426E1 > 1.9504651213813027 > 3.63584663505558E1 > 2.7740100988451246 > 4.170557846534724E1 > 3.5256763651148466 > 4.5775602095046715E1 > 3.9753887176692793 > 5.049885518109101E1 > 5.784351810927212E1 > 6.79488377688051E1 > 7.820278838872873E1 > 1.8303646678343086E3 > 1.4218293721419022E3 > 9.746990283822444E2 > 0.0 > 5.896669384277926E2 > 0.0 > 3.1481558006711344E2 > 0.0 > 1.4832653444269778E2 > 0.0 > 6.167294340868709E1 > 0.0 > 2.2629955297788307E1 > 0.0 > 7.328007577336659 > 0.0 > 2.094118806674904 > 0.0 > 0.0 > 0.0 > 3.986767159727027 > 3.6020845269763977 > 3.0377918750724477 > 2.5850345057951984 > 8.425610334029994E1 > 2.47077220459637 > 8.249806199601997E1 > 2.751649205787259 > 7.226686818387779E1 > 3.2879753848238784 > 5.621206872368454E1 > 3.8081943380163357 > 3.869256859951811E1 > 4.037079880312631 > 2.3533022860067998E1 > 3.826131144732814 > 1.264098910513932E1 > 6.007739875506698 > 2.575091430552449 > 1.1654258109796438 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.2144213444183216 > 2.3868835415159513 > 1.5653207238373672 > 9.077057990896065E-1 > 1.039194735710402 > 4.7057237442874716E-1 > 2.0868065892544863 > 2.349246891454186E-1 > 4.807737581428489 > 1.591901561830764E-1 > 1.0110430842184588E1 > 2.229795891541687E-1 > 1.8832280618680617E1 > 4.4400706322782546E-1 > 3.096838414719207E1 > 8.644426137458027E-1 > 4.494333710870313E1 > 5.756084818187614E1 > 6.5058260846516E1 > 6.4891965656143E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.5107379263827931 > 2.3445979382454865 > 3.2418372335548744 > 4.036451850771248 > 5.7120579705489874E1 > 4.626079932256795 > 4.437184400413142E1 > 5.069589288259716 > 3.0418342307769603E1 > 5.579937267994132 > 1.8402498982838857E1 > 6.375728660243454 > 9.82497052467302 > 7.475010395681379 > 4.6291249565302115 > 8.59289970231154 > 1.9247740118847723 > 7.062749166667273E-1 > 2.2870781936895448E-1 > 6.53584038946847E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 9.252512016080148 > 9.057045254053854 > 7.933001838533959 > 6.170442873442344 > 4.247346624885993 > 2.5833246830986707 > 1.3877381032348381 > 6.597338346511807E-1 > 2.834908607970092E-1 > 1.3068537696384197E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.2249880910935933E-1 > 2.519064667908107E-1 > 5.824014118962602E-1 > 1.2252656458811826 > 2.282407900954431 > 3.753381804341525 > 5.447304855397485 > 6.976788147137661 > 7.885745675773984 > 7.865805620261434 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.923996643373706 > 5.378778755256307 > 3.687429334659164 > 2.2308836726911125 > 1.191086594974828 > 5.612068225641496E-1 > 2.3335426371894002E-1 > 8.562916953991898E-2 > 2.7729428376125714E-2 > 7.924526007885164E-3 > 6.456125588312695E-4 > 9.99999999999946E-4 > 9.53996150605844E-3 > 8.4E1 > 2.24E2 > 3.0E2 > 3.68E2 > 3.88E2 > 3.28E2 > 3.14E2 > joelib2.feature.types.atomlabel.AtomIsNitrogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0 > atom label versionID -1895185798 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 1 0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomENSanderson 2.0479861281977763 > 0.0 > 0.0 > 0.0 > 1.9991718076893656 > 0.0 > 2.054638900470515 > 0.0 > 2.7764072262204382 > 0.0 > 2.9797019163796516 > 0.0 > 3.1926948919061098 > 0.0 > 3.9700804946109716 > 0.0 > 3.9831074415914545 > 0.0 > 4.020762831179223 > 5.041518629663878 > 5.044828067937015 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInAcceptor 13 1.0576947141836663 1.0521713524150003 1.007176296389558 9.991618216264953E-1 3.0736891510075914E-1 3.05329880123951E-1 1.75969577694941E-1 1.6187411549721797E-1 1.5278662228693965E-1 1.4532959071622797E-1 1.354360692739616E-1 8.395808395748199E-2 4.113467055299613E-2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID 889931987 32-bit integer int 13 1 1 1 1 1 1 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.IntrinsicState 197 1.7056201310347248E-10 2.0831981068156264E-9 2.245391242539629E-8 2.135829939649109E-7 1.7928935671463674E-6 1.3281757336256001E-5 8.682999315144333E-5 5.009532351720123E-4 2.550573233924678E-3 1.1460184337605352E-2 4.5442121878437575E-2 1.5901525657333196E-1 4.9105730924086216E-1 1.3382546421787085 3.2185371819407798 6.831113418321403 1.2794922356766307E1 2.1149349146316762E1 3.0851021771667185E1 3.9715066215413074E1 4.511845538651705E1 4.523414146189666E1 4.002134694279782E1 3.124859535109471E1 2.153202693066611E1 1.3094090953674147E1 7.030629140894436 3.3469475595183913 1.4673526002641284 7.796187282239687E-1 9.854892029490546E-1 2.2649487805405286 5.311464261353857 1.1182424526153081E1 2.0819246472307565E1 3.423077869830872E1 4.972804542909986E1 6.3922740141255275E1 7.294905811716119E1 7.444825824190967E1 6.898940798342252E1 5.975773607227465E1 5.061127025458659E1 4.3897844430169336E1 3.955097287962485E1 3.58827995653783E1 3.1208499940754784E1 2.50254038164936E1 1.8086511498983327E1 1.1651379725680323E1 6.669530783624022 3.4377898989834907 1.7650601623575684 1.3576574720540542 2.138612155228335 4.354161817122681 8.419720597485963 1.452427597086049E1 2.2148020183058627E1 2.9827566153626574E1 3.5508636132315495E1 3.7484127157193754E1 3.5409924154933805E1 3.069571588259547E1 2.5938114999140637E1 2.3695272532539175E1 2.5267218548545234E1 3.0066461246929734E1 3.585449825277237E1 3.976857352380303E1 3.9687106856588166E1 3.521882909511419E1 2.7756415911346032E1 1.964532114395059E1 1.3103058853266642E1 9.554638682321297 9.557470146092202 1.3008249117864308E1 1.9280054600721005E1 2.7243460216565364E1 3.537073873066345E1 4.204863010383309E1 4.5976669193469796E1 4.6436210774095215E1 4.336981839097487E1 3.736307537880704E1 2.9566517679792142E1 2.147406588612606E1 1.4527698195785865E1 9.700572035377418 7.270092788933639 6.854796640775047 7.635053561879853 8.651525174077168 9.113997134421648 8.646348777166079 7.366847535217086 5.7540820017843535 4.3735407206445265 3.6235408993717813 3.627450291564654 4.296625963756712 5.4967584247092205 7.198595822434178 9.487769976125584 1.2382159916252048E1 1.5566733986691077E1 1.8291985639147335E1 1.96191079998782E1 1.8915930313859466E1 1.6252082711215497E1 1.2384485021979545E1 8.349649250008147 4.97431478079354 2.6169488808323975 1.215384160886297 4.9821554961376535E-1 1.8024804110348933E-1 5.7551328225368105E-2 1.6216703470642926E-2 4.032623196127674E-3 8.849693860511115E-4 1.713891095514499E-4 2.929219948805872E-5 4.418086700427627E-6 5.88071086136726E-7 6.907782997806703E-8 7.16078730625073E-9 6.550826123632497E-10 5.288646881564811E-11 3.767959830516514E-12 2.3690877708494836E-13 1.314526148253219E-14 6.436807171147372E-16 2.781537757519153E-17 1.0607489505670984E-18 3.5698786425948996E-20 1.0602480563814321E-21 2.778911448365554E-23 6.4276929360024245E-25 1.3120449847262948E-26 2.363499528961617E-28 3.757296822358598E-30 5.271190124220905E-32 6.5261198781899485E-34 7.13041166191079E-36 6.875231895018421E-38 5.850234692234701E-40 4.3931134338369444E-42 2.9112850898421683E-44 1.7025906558566273E-46 8.787168321152957E-49 4.0022188769812454E-51 1.608666126718503E-53 5.706163200749573E-56 1.7862228913920413E-58 4.9344676195407405E-61 1.20297927853778E-63 2.588148435453528E-66 4.913980227118345E-69 8.233619999631039E-72 1.2174788482770574E-74 1.5887121637688405E-77 1.8295412554202303E-80 1.8593124787329152E-83 1.6675380465433956E-86 1.319812719828691E-89 9.218538168526619E-93 5.682310970964748E-96 3.091015102160255E-99 1.483851524242541E-102 6.286268951008571E-106 2.3502207653735976E-109 7.754209866944435E-113 2.2577696633448142E-116 5.801427993458542E-120 1.3155379158282779E-123 2.632600888932284E-127 4.649217545618141E-131 7.245826040161525E-135 9.96573027592006E-139 1.2096049206696784E-142 1.2956602990164314E-146 1.224762692193536E-150 1.0217059827895398E-154 7.521649895160707E-159 4.8866753081843094E-163 2.8017349191806477E-167 1.4176002882425852E-171 6.329854587238231E-176 2.4942895331003516E-180 8.673875531077096E-185 2.6619058939750483E-189 7.209172218980939E-194 1.723023868340185E-198 3.6342129975001716E-203 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.63E-322 > 1.2922647E-316 > 8.8106530171326E-311 > 5.301245467446092E-305 > 2.8148867058698325E-299 > 1.3190374177890227E-293 > 5.454645124638615E-288 > 1.9906232678640737E-282 > 6.410986185520672E-277 > 1.8221066611243102E-271 > 4.570207727459131E-266 > 1.0116057159085606E-260 > 1.9760585054395855E-255 > 3.406446029401075E-250 > 5.182226802345229E-245 > 6.957360538153589E-240 > 8.243009355681419E-235 > 8.618670265904414E-230 > 7.952577836653644E-225 > 6.475730717510313E-220 > 4.653533271706114E-215 > 2.9511416502918853E-210 > 1.6516213086571722E-205 > 8.157255943607827E-201 > 3.5554198312620615E-196 > joelib2.feature.types.atomlabel.AtomENPauling 7 2.105E2 1.875E2 2.665E2 2.4E2 2.465E2 1.725E2 1.14E2 > 1.3675741455153104E-191 > 4.642202303268691E-187 > 1.3906262835459549E-182 > 3.6762919570427296E-178 > 8.576749866659079E-174 > 1.7658291613259644E-169 > 3.208394879188253E-165 > 5.1444640207288586E-161 > 7.279568611184132E-157 > 9.09042824249578E-153 > 1.0017889384785954E-148 > 9.742744440488277E-145 > 8.36179622015025E-141 > 6.333314252838369E-137 > 4.233267242748408E-133 > 2.4970861390307814E-129 > 1.2998838609450135E-125 > 5.971573322618122E-122 > 2.420951987144833E-118 > 8.661573071782103E-115 > 2.7347684467213642E-111 > 7.620045017942263E-108 > 1.8737329909458346E-104 > 4.0660345041307065E-101 > 7.786595343258265E-98 > 1.3159437975974373E-94 > 1.962638288107861E-91 > 2.583190187795119E-88 > 3.0004451186538106E-85 > 3.075588174267089E-82 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.6796229623207088 > 1.7528461175178072 > 1.7621024697658403 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > atom label versionID -736555125 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsPhosphorus 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.3004151196437547E-1 > 0.0 > 2.407478197607539E-1 > 2.5709739111883334E-1 > 2.574068954932454E-1 > 7.056957428016035E-1 > 8.519533004122977E-1 > 0.0 > 8.56111800745939E-1 > 0.0 > 1.1494871426042759 > 0.0 > 1.1522952847024863 > 0.0 > 1.3060391062202523 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomBondOrderSum 7 2.28E2 2.46E2 2.92E2 2.76E2 2.06E2 1.26E2 3.6E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > atom label versionID -1314663235 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.565070228232402E-1 > 1.6097207742042732E-1 > 1.6752448757667285E-1 > 1.7753972946619426E-1 > 2.563273933413742E-1 > 2.570317752585918E-1 > 3.137847385639101E-1 > 3.1804687679099386E-1 > 9.991744656191353E-1 > 1.0547350990138542 > 1.3833692478263484E2 > 1.2046017805934432E2 > 1.457809889999651E2 > 8.41738973342208E1 > 9.575260065345746E1 > 4.9407422094590274E1 > 2.0849948571492706E2 > -7.653499443858451E-5 > -1.703181283219961E-5 > -3.3448364649157166E-6 > -5.796983909846524E-7 > -8.866301452419801E-8 > -1.1967297398050502E-8 > -1.4254857061424258E-9 > -1.4984520228542261E-10 > -1.3900678863642652E-11 > -1.138000284609256E-12 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > joelib2.feature.types.ElectrotopologicalState 7 1.2761356092295364E2 7.540296102502732E1 1.148956326535897E2 1.0410781838003206E2 1.232284480164854E2 1.0710212943839058E2 9.61506744694426E1 > joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated 13 1.3188963684367547 1.1866278630401272 1.1645950783381864 1.1049746940559944 1.0202323624891687 9.990014680336681E-1 9.192192867271266E-1 8.378981744485884E-1 8.244916041581585E-1 6.899104383972425E-1 2.1911011134281974E-1 1.9636789000658003E-1 4.310511678877202E-2 > atom label versionID -1250195278 boolean 0,1 boolean 13 1 1 1 1 1 1 1 0 1 0 1 0 0 > 1 > joelib2.feature.types.atomlabel.AtomIsChiral 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.GraphPotentials 1.1943127464695458 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomENSanderson 197 3.4015531176624235E-10 4.1546111313713E-9 4.478130002855387E-8 4.259672477263729E-7 3.575764530383809E-6 2.6489563993098656E-5 1.7317847130799238E-4 9.991396341245892E-4 5.087116295121539E-3 2.2857584751610493E-2 9.063630769592158E-2 3.171664674944556E-1 9.7945732594922E-1 2.669297418038704 6.4198016122558235 1.3625719438409957E1 2.5521751211861204E1 4.218661630691083E1 6.15392372225923E1 7.922143748306863E1 9.000083155118904E1 9.023261056803084E1 7.983507629773965E1 6.233578428533382E1 4.295332867549907E1 2.6121203233259795E1 1.4025769432373778E1 6.678488716874047 2.9335226388597127 1.5769852433483695 2.0325337847491673 4.6986458395445965 1.1026765492094437E1 2.321664740468339E1 4.322338155144654E1 7.106215047835505E1 1.0321605706435194E2 1.3262588757653515E2 1.512179409767989E2 1.540211450175544E2 1.4213284991123624E2 1.221176080469776E2 1.02037108596276E2 8.69589224110145E1 7.704440864746135E1 6.907334747162405E1 5.967118200241403E1 4.768822716289896E1 3.441167193957165E1 2.2153101103883625E1 1.2679742969098788E1 6.544833659239992 3.3916931008053126 2.6868995426664397 4.332911703849808 8.87082936009042 1.7168123571727453E1 2.9618909886058137E1 4.516607425083622E1 6.082541656955563E1 7.24052304232811E1 7.641743866365233E1 7.214556449551417E1 6.243838781641819E1 5.2555579941799344E1 4.7681600618596846E1 5.046366401010214E1 5.97544259359351E1 7.10986987137335E1 7.87926277450822E1 7.860432921277481E1 6.973571647550487E1 5.492111420497043E1 3.876710458436714E1 2.5596143315949746E1 1.8121563141179585E1 1.7312677779714207E1 2.2852911621173668E1 3.3483830253338844E1 4.710364106195545E1 6.097023027578234E1 7.225103691914995E1 7.87169838615958E1 7.919865698903486E1 7.368985879835738E1 6.3267213870341884E1 4.9919021255310426E1 3.6162094916157656E1 2.4392153108237967E1 1.6206913405644173E1 1.2043774635092683E1 1.12518439596871E1 1.2464270574474854E1 1.4093004727906216E1 1.4834089712025591E1 1.4064276184770952E1 1.1967973466569745E1 9.316131558632966 7.020312317593605 5.719830960939378 5.606056521961594 6.520119958021396 8.214712322398748 1.0595753972341862E1 1.3756156793978443E1 1.7723818117351485E1 2.20796689831663E1 2.5799023637300134E1 2.758276356130941E1 2.6548873804114127E1 2.278993763284479E1 1.7358642664101357E1 1.1700562969393166E1 6.96982674815183 3.6665636627562908 1.7028073267307464 6.980130760196637E-1 2.5253082701253415E-1 8.06303213531237E-2 2.2719858701899166E-2 5.649774552521383E-3 1.2398591549798515E-3 2.4011985068289718E-4 4.103907982605442E-5 6.189857932569123E-6 8.239049331827891E-7 9.678026312460574E-8 1.003251288412639E-8 9.17795376110548E-10 7.40960754325316E-11 5.279073906308782E-12 3.3192003812856814E-13 1.841714864259306E-14 9.018296423079208E-16 3.8970843847504043E-17 1.4861693633830301E-18 5.0016118982625835E-20 1.4854733516796538E-21 3.8934350272904436E-23 9.005631842863633E-25 1.838267191952923E-26 3.3114353032037596E-28 5.264257242021256E-30 7.385350693604987E-32 9.143623445899324E-34 9.990304674378782E-36 9.632795139070353E-38 8.196701241532054E-40 6.155156195657503E-42 4.0789862478827764E-44 2.3854954612242555E-46 1.231170323648605E-48 5.60752054291936E-51 2.2539111837570237E-53 7.994952987480677E-56 2.5026966985938016E-58 6.91375073595226E-61 1.685514159618974E-63 3.626304621390257E-66 6.885085728776327E-69 1.1536328428883145E-71 1.7058430147889345E-74 2.2259925267275503E-77 2.5634304159024047E-80 2.6051489230005585E-83 2.3364514818302263E-86 1.8492437938351653E-89 1.2916497472510223E-92 7.961750197585861E-96 4.330973455542278E-99 2.079101478065454E-102 8.808035228287902E-106 3.293029257813196E-109 1.0864889814314157E-112 3.1635030234389783E-116 8.12876132367904E-120 1.8432900582590183E-123 3.688724158537418E-127 6.514361722891398E-131 1.0152681227004388E-134 1.3963774330640445E-138 1.694876597995414E-142 1.815459376802208E-146 1.7161220770027445E-150 1.4316043579299548E-154 1.0539282258955915E-158 6.847187970593587E-163 3.92578630430114E-167 1.9863430326438934E-171 8.869416260676922E-176 3.495014764254886E-180 1.215391465113436E-184 3.7298944349867966E-189 1.0101598178058282E-193 2.414331098342048E-198 5.092332564669347E-203 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 4.096169040222265E-2 > 9.11650562956879E-3 > 1.7905734140671284E-3 > 3.103623653284721E-4 > 4.7474365369781556E-5 > 6.408589831778485E-6 > 7.634471506897163E-7 > 8.026175919706941E-8 > 7.446489201750741E-9 > 6.096880001603457E-10 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.497602898667905E-3 > 1.0945195351588105E-1 > 1.1053282572499487E-1 > 0.0 > 2.565665471293403E-1 > 0.0 > 2.5808295072178794E-1 > 0.0 > 1.3003461657688725E1 > 0.0 > 3.800116077469841E1 > 0.0 > 6.1000562377041526E1 > 0.0 > 1.1800026024608228E2 > 0.0 > 1.2800035164615406E2 > 0.0 > 0.0 > 0.0 > 0.0 > 1.909092315055977E-204 > 9.051435435246838E-200 > 3.78722559918526E-195 > 1.3984214734622612E-190 > 4.556886188693805E-186 > 1.310422886584193E-181 > 3.3255841892407257E-177 > 7.447964771740872E-173 > 1.4720429125885925E-168 > 2.5675358554290595E-164 > 3.952080239583004E-160 > 5.368440939882099E-156 > 6.435522240306975E-152 > 6.808204638551723E-148 > 6.356156715897808E-144 > 5.236845745524715E-140 > atom label versionID -1588025693 64-bit floating point IEEE 754 double 13 -1.2630000114440918 -1.2630000114440918 -1.2630000114440918 -1.2630000114440918 -1.2630000114440918 -1.2630000114440918 -1.2630000114440918 -1.4609999656677246 -1.2630000114440918 -1.4609999656677246 -1.2630000114440918 -1.4609999656677246 -1.4609999656677246 > 3.807659955357681E-136 > 2.443203946756151E-132 > 1.3834850666115155E-128 > 6.913570883061725E-125 > 3.048902622643424E-121 > 1.1865823323236115E-117 > 4.075354487793149E-114 > 1.235225061068325E-110 > 3.3039996097191234E-107 > 7.799146353989082E-104 > 1.624678160827972E-100 > 2.986763290920746E-97 > 4.8455988436301E-94 > 6.937568732538409E-91 > 8.765573393660982E-88 > 9.773869853396509E-85 > 9.617583440804577E-82 > 8.351770730527532E-79 > 6.4003592928123E-76 > 4.3285589328990276E-73 > 2.583422899943317E-70 > 1.3606952378335664E-67 > 6.324692487066695E-65 > 2.594365461371987E-62 > 9.391524226895621E-60 > 3.0002276013438E-57 > 8.458347252209719E-55 > 2.104408316130391E-52 > 4.62048641423406E-50 > 8.95279366916575E-48 > 1.530885266698377E-45 > 2.3101485160534084E-43 > 3.076453450757947E-41 > 3.615546782110233E-39 > atom label versionID -733825586 boolean 0,1 boolean 13 0 0 0 0 0 0 0 1 0 1 0 1 1 > 3.749823376367707E-37 > 3.4321070765734783E-35 > 2.7721966544520234E-33 > 1.9760613834552337E-31 > 1.2430540619619082E-29 > 6.900694364503849E-28 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.3807165377541414E-26 > 1.4616315646645201E-24 > 5.576738214907578E-23 > 1.877741448676435E-21 > atom label versionID -1718419643 boolean 0,1 boolean 13 1 1 1 1 1 1 1 1 0 0 1 1 0 > 5.579618650815373E-20 > 1.4631418465416097E-18 > 3.385957756294327E-17 > 6.914962499285065E-16 > 1.246267623445846E-14 > 0.0 > 1.982193218403374E-13 > 1.7233676518413914E-203 > 8.170588095507326E-199 > 3.4185496182960685E-194 > joelib2.feature.types.atomlabel.AtomInTerminalCarbon 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 1.2622449722798064E-189 > 4.112998981808787E-185 > 1.182733084013755E-180 > joelib2.feature.types.atomlabel.AtomIsElectronegative 7 8.0 0.0 4.0 0.0 4.0 0.0 4.0 > 2.7822352519685927E-12 > 3.446314456186832E-11 > 3.7672907939261403E-10 > 3.63426487452562E-9 > 3.0939778390000266E-8 > 2.3245078144406985E-7 > 3.0014290343774468E-176 > 1.5411964930169142E-6 > 6.721753844864502E-172 > 9.017750255691471E-6 > 1.3284656211755618E-167 > 4.6564139813596244E-5 > 2.3170277034822478E-163 > 2.1218669848380747E-4 > 3.566361179147747E-159 > 4.844317639020882E-155 > 5.8070169103828345E-151 > 6.143088336189667E-147 > 5.735002623546264E-143 > 4.724911432960416E-139 > 8.532924757741887E-4 > 3.028244007605799E-3 > 9.48411926428839E-3 > 2.621297640519993E-2 > 6.393649966993381E-2 > 1.3762412339590888E-1 > 3.435317757410565E-135 > 2.614288213772827E-1 > 2.204211922717581E-131 > 4.382536622178739E-1 > 1.2481103105438432E-127 > 6.483519668291223E-1 > 6.2368569827901065E-124 > 8.464655763941322E-1 > 2.7503742330351254E-120 > 1.0703627501769912E-116 > 3.676066622530408E-113 > 1.1141635627664957E-109 > 2.980078606983105E-106 > 7.034280448130124E-103 > 9.752612290047724E-1 > 9.916212100473402E-1 > 8.897824699011847E-1 > 7.045877248901161E-1 > 4.9237896384819113E-1 > 3.0365266506825245E-1 > 1.465294195402125E-99 > 1.6526005538958344E-1 > 2.69366243692603E-96 > 7.937283282179684E-2 > 4.369932229058401E-93 > 3.364256166262477E-2 > 6.256326774071286E-90 > 1.258402081107439E-2 > 7.904553397004867E-87 > 8.813500665600262E-84 > 8.67226892020243E-81 > 7.530611136655117E-78 > 5.770864785910192E-75 > 3.9026963837252894E-72 > 2.329173412906682E-69 > 1.2267387190664083E-66 > 5.7018463843668946E-64 > 2.338794926811647E-61 > 8.466072132021293E-59 > 2.7044874874317777E-56 > 7.62432111635042E-54 > 1.8968394483425715E-51 > 4.1645986836220705E-49 > 8.069171255558161E-47 > atom label versionID 594853679 32-bit integer int 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.379742045228396E-44 > 2.0819967907180972E-42 > 2.772524569158767E-40 > joelib2.feature.types.atomlabel.AtomIsHeteroatom 197 2.0157019199902687E-40 2.321399817383495E-38 2.3593196054516106E-36 2.1161029932271595E-34 1.6749429554979555E-32 1.1699746014974385E-30 7.212171435141122E-29 3.9234565120845944E-27 1.8835833342118002E-25 7.980204659668411E-24 2.9837086529715335E-22 9.844915488887919E-21 2.8666902229696003E-19 7.366526106531346E-18 1.67054390266232E-16 3.3432299526432888E-15 5.904563517140822E-14 9.202854224254402E-13 1.2658157085640694E-11 1.53649663431115E-10 1.645909454271805E-9 1.555942203124595E-8 1.298058232038892E-7 9.556702904028434E-7 6.209193418600392E-6 3.5602089382521095E-5 1.8014780635612255E-4 8.044437174570601E-4 3.170118850928124E-3 1.1024746679043053E-2 3.3835678372158125E-2 9.164195620373511E-2 2.1904180440962578E-1 4.6203285576818265E-1 8.600662497133714E-1 1.412876317498653 2.0482812041717002 2.6205244020734804 2.9586938623172143 2.947983494742576 2.5921686788447715 2.0114751149546417 1.3774608479269945 8.32447890988866E-1 4.439642961829059E-1 2.089547401462006E-1 8.678998314639445E-2 3.181267397422019E-2 1.0290676827078847E-2 2.9376557348074804E-3 7.400670632724596E-4 1.6453397055851468E-4 3.228556257116446E-5 5.625347247076046E-6 1.1220988277082825E-6 1.8762170965535177E-6 1.0224152209279783E-5 5.2244725833175075E-5 2.3590092206749518E-4 9.400295158544641E-4 3.305725343629662E-3 1.025900495392376E-2 2.8096802789948253E-2 6.790812874389213E-2 1.4484377701812995E-1 2.726410367648814E-1 4.5289369869370877E-1 6.639211669690069E-1 8.589308693966695E-1 9.807253574607553E-1 9.885350519992304E-1 8.805204241043662E-1 6.96036166493327E-1 4.9669947142172477E-1 3.408512130433963E-1 2.67317608276294E-1 2.920929984443239E-1 4.0996519507792695E-1 5.937263333254466E-1 7.937170404127832E-1 9.470892899418087E-1 1.0000740171655165 9.325610810144359E-1 7.675483527057391E-1 5.575249352281781E-1 3.573881204591476E-1 2.0217623330679518E-1 1.0093307768478652E-1 4.446826427728974E-2 1.7289404895085386E-2 5.9323006478676586E-3 1.796308494939022E-3 4.8006191928980167E-4 1.1358540328280844E-4 2.605416393069938E-5 1.8457371869261722E-5 7.127978537693052E-5 3.1119288358518403E-4 1.210108379414788E-3 4.153967806269854E-3 1.258402081107439E-2 3.364256166262477E-2 7.937283282179684E-2 1.6526005538958344E-1 3.0365266506825245E-1 4.9237896384819113E-1 7.045877248901161E-1 8.897824699011847E-1 9.916212100473402E-1 9.752612290047724E-1 8.464655763941322E-1 6.483519668291223E-1 4.382536622178739E-1 2.614288213772827E-1 1.3762412339590888E-1 6.393649966993381E-2 2.621297640519993E-2 9.48411926428839E-3 3.028244007605799E-3 8.532924757741887E-4 2.1218669848380747E-4 4.6564139813596244E-5 9.017750255691471E-6 1.5411964930169142E-6 2.3245078144406985E-7 3.0939778390000266E-8 3.63426487452562E-9 3.7672907939261403E-10 3.446314456186832E-11 2.7822352519685927E-12 1.982193218403374E-13 1.246267623445846E-14 6.914962499285065E-16 3.385957756294327E-17 1.4631418465416097E-18 5.579618650815373E-20 1.877741448676435E-21 5.576738214907578E-23 1.4616315646645201E-24 3.3807165377541414E-26 6.900694364503849E-28 1.2430540619619082E-29 1.9760613834552337E-31 2.7721966544520234E-33 3.4321070765734783E-35 3.749823376367707E-37 3.615546782110233E-39 3.076453450757947E-41 2.3101485160534084E-43 1.530885266698377E-45 8.95279366916575E-48 4.62048641423406E-50 2.104408316130391E-52 8.458347252209719E-55 3.0002276013438E-57 9.391524226895621E-60 2.594365461371987E-62 6.324692487066695E-65 1.3606952378335664E-67 2.583422899943317E-70 4.3285589328990276E-73 6.4003592928123E-76 8.351770730527532E-79 9.617583440804577E-82 9.773869853396509E-85 8.765573393660982E-88 6.937568732538409E-91 4.8455988436301E-94 2.986763290920746E-97 1.624678160827972E-100 7.799146353989082E-104 3.3039996097191234E-107 1.235225061068325E-110 4.075354487793149E-114 1.1865823323236115E-117 3.048902622643424E-121 6.913570883061725E-125 1.3834850666115155E-128 2.443203946756151E-132 3.807659955357681E-136 5.236845745524715E-140 6.356156715897808E-144 6.808204638551723E-148 6.435522240306975E-152 5.368440939882099E-156 3.952080239583004E-160 2.5675358554290595E-164 1.4720429125885925E-168 7.447964771740872E-173 3.3255841892407257E-177 1.310422886584193E-181 4.556886188693805E-186 1.3984214734622612E-190 3.78722559918526E-195 9.051435435246838E-200 1.909092315055977E-204 0.0 > 3.258246533497189E-38 > 3.3791359998591426E-36 > 3.092719917163154E-34 > 2.4979785344228387E-32 > 1.780532903855579E-30 > 1.1200166947246E-28 > 6.2174482544748755E-27 > 3.0458818538236545E-25 > 1.316822135813751E-23 > 5.024054872759531E-22 > 1.6915888764244258E-20 > 5.0263005980642855E-19 > 1.3179996239261458E-17 > 3.0499681608704826E-16 > 6.2285723909217474E-15 > 1.1225221484312949E-13 > 1.7853136028519898E-12 > 2.5058051873168676E-11 > 3.1037968813914377E-10 > 3.392754905546217E-9 > 3.2728409704995986E-8 > 2.7861889835171065E-7 > 2.0931943292714175E-6 > 1.3877842623272472E-5 > 8.119850483457856E-5 > 4.192646428788563E-4 > 1.9104844495208286E-3 > 7.68273188466163E-3 > 2.726518226880917E-2 > 8.539431245889068E-2 > 2.3604331069512663E-1 > 5.758710196768313E-1 > 1.240184139584053 > 2.358233409795397 > 3.961403425504538 > 5.884514089933598 > 7.745116763457314 > 9.066829457629655 > 9.508343521947362 > joelib2.feature.types.ElectrogeometricalState 13 4.7309635259817755 4.630302660459171 2.2775452522835815 2.1381203505940376 2.051893366613891 2.0329436013672812 1.960227552593857 1.7904157103646097 1.1847051720638841 1.0305290180116293 9.877179772245575E-1 8.309474238837443E-1 5.203550552246435E-1 > atom label versionID -646670400 boolean 0,1 boolean 13 0 0 0 0 0 0 0 1 0 1 0 1 1 > 9.047758189132109 > 7.976559702141257 > 6.704102946694408 > 5.530738646515759 > 4.5608211518889705 > 3.7903199600455197 > 3.259318348955992 > 3.1306859703555876 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 1.34482347280229E-1 > 2.0101417043593614E-1 > 2.1601782762588875E-1 > 2.6878990715692863E-1 > 3.149982946783811E-1 > 3.739579650201986E-1 > 4.3854902099953935E-1 > 4.6120053350444074E-1 > 5.453136076780826E-1 > 6.256265605222116E-1 > joelib2.feature.types.CharacteristicPolynomialCoefficients 197 2.672556116004942E-8 3.264356132090267E-7 3.5186933708199035E-6 3.347175641702657E-5 2.8098864609847466E-4 2.0816716652878385E-3 1.3609710266276127E-2 7.852333172966496E-2 3.998174516593604E-1 1.7965444414825729 7.124056790088725 2.4930441551398463E1 7.699202776708428E1 2.09833456748679E2 5.0468093864986724E2 1.0712041804153487E3 2.0065075829585471E3 3.316824873400636E3 4.838574893368274E3 6.229104021870375E3 7.076962405878911E3 7.095473470963357E3 6.278111652626496E3 4.902184152562207E3 3.3780102913860233E3 2.054104794040445E3 1.1017456579944396E3 5.190504321628243E2 2.0614635070026782E2 3.850486317752676E1 -1.0264766443425937E2 -3.414433140018513E2 -8.322015294148794E2 -1.7590882250539548E3 -3.275761691026968E3 -5.383608205367118E3 -7.812372892989975E3 -1.0017478868981367E4 -1.1368396632917194E4 -1.1459509588912773E4 -1.0341175419390633E4 -8.49204101624936E3 -6.543417566694095E3 -4.954910038640604E3 -3.8558131729467877E3 -3.113082037971686E3 -2.5191262833565484E3 -1.9452625599349421E3 -1.381111781540866E3 -8.836758510655138E2 -5.088237341101242E2 -2.7929022513014417E2 -1.983117322486679E2 -2.885014214800463E2 -6.292963715328141E2 -1.366680265051903E3 -2.6677542568530725E3 -4.607361520039738E3 -7.024675074950674E3 -9.45223929758947E3 -1.1224301191230703E4 -1.1762442484981255E4 -1.087799762242171E4 -8.877968577064761E3 -6.394276884099272E3 -4.0642691650399256E3 -2.279747121468856E3 -1.1285065346415538E3 -4.929860732879529E2 -1.900544530459589E2 -6.465881741228254E1 -1.9407081270662736E1 -5.111233714584531 -1.0582065262608373 3.171865822479555E-1 1.906065010628884 5.935687354822951 1.5972529246356375E1 3.788898447873685E1 7.931225480447812E1 1.4651412376863348E2 2.388536087336986E2 3.4363493442602686E2 4.362907437193419E2 4.888412879382464E2 4.8336249528356484E2 4.2178507685263537E2 3.2480496532118593E2 2.2073301697665332E2 1.323808388010646E2 7.006419678701144E1 3.2725052840481325E1 1.3488937893230965E1 4.906686869114199 1.5751144711277785 4.462200591256701E-1 1.1155762172615508E-1 2.4612889076863865E-2 4.792246309734788E-3 8.234341199989802E-4 1.2486242786756543E-4 1.6708900840700785E-5 1.9732275841070426E-6 2.0564571465020667E-7 1.8913649631598925E-8 1.5351266286629783E-9 1.0995785528538493E-10 6.950587346930237E-12 3.877304776775544E-13 1.908761052241786E-14 8.292517163281447E-16 3.179321032851601E-17 1.0757109190541605E-18 3.211958760448315E-20 8.463646850423217E-22 1.9681504645374845E-23 4.03898508973125E-25 7.314748399511049E-27 1.1690678705869417E-28 1.6488959342895792E-30 2.052390326774943E-32 2.254446122156387E-34 2.1854101321093162E-36 1.8695592504713244E-38 1.4114279210163015E-40 9.403539760103809E-43 5.5288806577907976E-45 2.8687734700805867E-47 1.313616170652061E-49 5.308281013377893E-52 1.893008287679692E-54 5.957503616336214E-57 1.654585841605487E-59 4.055341972202743E-62 8.771600651952257E-65 1.6743390626460824E-67 2.8204678760198432E-70 4.192876741073629E-73 5.500678004180374E-76 6.368447025824672E-79 6.506748906699776E-82 5.866887286459107E-85 4.6683631407390465E-88 3.2781944287050264E-91 2.0315053673456063E-94 1.1110009494321893E-97 5.3619662470716474E-101 2.2837413285574663E-104 8.583866142820633E-108 2.847292942444537E-111 8.33478797410106E-115 2.1531294986754496E-118 4.908614605784418E-122 9.875541295649246E-126 1.7533801000590667E-129 2.7472895033803597E-133 3.798795983997408E-137 4.635543953406066E-141 4.9919316030219504E-145 4.744055256930303E-149 3.978726085744398E-153 2.9447710402184697E-157 1.9234115313004413E-161 1.1086796782408577E-165 5.639662938163808E-170 2.5317067516990966E-174 1.0029674546355705E-178 3.5064969989813234E-183 1.0818655508634365E-187 2.9456849938429578E-192 7.078031683913229E-197 1.5009004650532184E-201 2.808694292448851E-206 4.638421820375706E-211 6.760038979121463E-216 8.694434678966215E-221 9.868398704337253E-226 9.884739214489651E-231 8.737696067228455E-236 6.816192420019373E-241 4.692453089328597E-246 2.8508293877754284E-251 1.5284657246385918E-256 7.231915968530995E-262 3.0197029823769274E-267 1.1127260985499503E-272 3.618474451480681E-278 1.0384269162174938E-283 2.6299019212643992E-289 5.877821022994983E-295 1.159328075030358E-300 2.0179459897733155E-306 3.09974460514E-312 4.20286E-318 0.0 0.0 0.0 > -1.0190268793877543E5 > -4.972162656284314E4 > -1.2073694771612545E4 > 1.2188322225883594E4 > 2.5085456693349093E4 > 2.7406042993788324E4 > 1.7285233169068033E4 > -1.1635100117165146E4 > -7.267631699222003E4 > -1.870711020474274E5 > -3.797267155779998E5 > -6.680966507147899E5 > -1.0480712974676128E6 > -1.4856383519627599E6 > -1.9209997419025188E6 > -2.2830806810983885E6 > -2.5060823661178243E6 > -2.543075276634315E6 > -2.3782541133208955E6 > -2.0376370227508508E6 > -1.5897842597645374E6 > -1.1285726599942436E6 > -7.438363330322754E5 > -4.972281473948482E5 > -4.1494240746985393E5 > -4.923430467769845E5 > -6.975904822442234E5 > -9.705612974476021E5 > -1.2278671597956386E6 > -1.3861836789332945E6 > -1.3998832246780721E6 > -1.2906318805747596E6 > -1.1457788826497763E6 > -1.081081716932984E6 > -1.1848177585739691E6 > -1.46963561420468E6 > -1.8555578755682637E6 > -2.1970508241193923E6 > -2.3477155311302734E6 > -2.2312653563724887E6 > -1.876397976062049E6 > -1.3937841530556579E6 > -9.138048334157642E5 > -5.282596363371674E5 > -2.676084481699654E5 > -1.1343747695423091E5 > -2.4431324961103513E4 > 4.402202266802485E4 > 1.31696113790769E5 > 2.7014763165031234E5 > 4.7615341276737093E5 > 7.420649476921574E5 > 1.0334287857592802E6 > 1.306157852249999E6 > 1.54192648596119E6 > 1.778014032947194E6 > 2.098155171210911E6 > 2.5724680181635865E6 > 3.178970986668875E6 > 3.7695796876220144E6 > 4.1236884110117047E6 > 4.066905621344467E6 > 3.574416795929212E6 > 2.7846077154267393E6 > 1.918161988312256E6 > 1.1671808653559515E6 > 6.276228752778212E5 > 3.006604214050283E5 > 1.3806227575198424E5 > 9.366537362855402E4 > joelib2.feature.types.atomlabel.AtomIsAxial 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > joelib2.feature.types.atomlabel.AtomInDonAcc 5.450694444444446E-1 > 1.616610667908501E5 > 4.020436030432711E5 > 9.527678254318223E5 > 2.0097607732655515E6 > 3.7446638725572457E6 > 6.157958419632228E6 > 8.93672383734433E6 > 1.1445468948810121E7 > 1.2936062015656076E7 > 1.290279463067976E7 > 1.13573935347805E7 > 8.822400258302057E6 > 6.047947784814331E6 > 3.6588322800819455E6 > 1.9533954153922645E6 > 9.203457672790278E5 > 3.826705738497799E5 > 1.404146135690586E5 > 4.5468721591122114E4 > 6.012329834614992E-4 > 1.2993506599288065E4 > 9.999999999999807E-4 > 1.000000000000013E-3 > joelib2.feature.types.atomlabel.AtomIsPolarHydrogen 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 1.4532959071622797E-1 > 1.5278662228693965E-1 > 1.6187411549721797E-1 > 1.75969577694941E-1 > 3.05329880123951E-1 > 3.0736891510075914E-1 > 9.991618216264953E-1 > 1.007176296389558 > 1.0521713524150003 > 1.0576947141836663 > 13 1.2732614507931683 1.3369293720674365 1.56642287609095 1.550944232906243 1.3323815780967057 1.2722770798038325 1.3490000825665087 1.2665579018391848 1.2873069521194436 8.111017560707247E-1 8.696984608819176E-1 8.329787526831592E-1 8.329787526831591E-1 > 1.1460184337605352E-2 > 2.550573233924678E-3 > 5.009532351720123E-4 > 8.682999315144333E-5 > 1.3281757336256001E-5 > 1.7928935671463674E-6 > 2.135829939649109E-7 > 2.245391242539629E-8 > 2.0831981068156264E-9 > 1.7056201310347248E-10 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.0 > 0.0 > 4.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAntiClockwise 197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.CharacteristicPolynomial 7 5.733156078999084E7 2.6246434544742186E7 8.081108902983708E6 -2.260369450333501E6 -4.715914104487336E6 -3.0355092916453136E6 -2.4863454056654316E6 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.0637030387480593E-2 > 2.367368666382156E-3 > 4.649696264478182E-4 > 8.059284122750583E-5 > 1.2327685407634682E-5 > 1.664101503668403E-6 > 1.9823999438305044E-7 > 13 13 0 1 2 3 2 1 3 4 5 6 6 4 4 1 0 1 2 3 2 2 3 4 5 5 3 3 2 1 0 1 2 3 1 2 3 4 4 2 2 3 2 1 0 1 2 2 1 2 3 3 3 3 2 3 2 1 0 1 3 2 3 4 4 4 4 1 2 3 2 1 0 4 3 4 5 5 5 5 3 2 1 2 3 4 0 3 4 5 5 1 1 4 3 2 1 2 3 3 0 1 2 2 4 4 5 4 3 2 3 4 4 1 0 1 1 5 5 6 5 4 3 4 5 5 2 1 0 2 6 6 6 5 4 3 4 5 5 2 1 2 0 6 6 4 3 2 3 4 5 1 4 5 6 6 0 2 4 3 2 3 4 5 1 4 5 6 6 2 0 > 2.0840874296791845E-8 > 1.933542779344543E-9 > 1.5830871728977827E-10 > atom label versionID 831132505 boolean 0,1 boolean 13 0 0 0 0 0 0 0 1 0 1 0 1 1 > joelib2.feature.types.atomlabel.AtomIsClockwise 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 8.4E1 > 2.24E2 > 3.0E2 > 3.68E2 > 3.88E2 > 0.0 > 3.28E2 > 1.7950393180679253E-203 > 3.14E2 > 8.510341084435843E-199 > -3.8099996659905586E-2 > 3.5606817454112524E-194 > -6.683407664235509E-2 > 1.3147177928911145E-189 > -1.0268428071235665E-1 > 4.2839571077975604E-185 > -1.3900085019644545E-1 > 1.2318870168643258E-180 > -1.6599162082819485E-1 > -1.7493273030664144E-1 > -1.6274772502875967E-1 > -1.337698232790329E-1 > -9.734738833429847E-2 > -6.302654040704685E-2 > joelib2.feature.types.CharacteristicPolynomialCoefficients 1.546173611111111E1 > 3.1261501479398066E-176 > 7.001030652990391E-172 > 1.3836534043482478E-167 > 2.4132696085246268E-163 > 3.7144760476068904E-159 > 5.045479797983518E-155 > -3.648439079976225E-2 > 6.048122402590287E-151 > -1.8178321222564547E-2 > 6.398112365595135E-147 > -4.504725510942485E-3 > 5.97305267950168E-143 > 9.80042342543764E-3 > 4.9210073977664155E-139 > 2.900716491109913E-2 > 5.408010107015877E-2 > 8.153555050954804E-2 > 1.0445629234323034E-1 > 1.1573352705558215E-1 > 1.1190334540939462E-1 > 3.57787267739772E-135 > 2.2956672375070414E-131 > 1.299888739816853E-127 > 6.495560289068835E-124 > 2.864443400293253E-120 > 1.1147489278832877E-116 > 9.513014706082974E-2 > 3.828486079023253E-113 > 7.211477169104327E-2 > 1.1603533811154602E-109 > 5.100545602147379E-2 > 3.1036065712965753E-106 > 3.856404838288346E-2 > 7.325820011660353E-103 > 3.889694025502416E-2 > 5.324902318900829E-2 > 7.967074750663E-2 > 1.1240020620016393E-1 > 1.4221328925872584E-1 > 1.589192746900141E-1 > 1.5260157523354758E-99 > 2.8052720191395297E-96 > 4.550971691282145E-93 > 6.515480945554198E-90 > 8.23193656083464E-87 > 0 > 9.178479486230132E-84 > 1.5527478416883408E-1 > 9.031349708673783E-81 > 1.2973163177499983E-1 > 7.842377933761793E-78 > 8.592335999011744E-2 > 6.00974530662911E-75 > 2.9603340856094878E-2 > 4.064223261081846E-72 > -3.389929971292798E-2 > -9.937803718341243E-2 > -1.5955878822493194E-1 > -2.044220884391074E-1 > -2.2428681730310301E-1 > -2.150590751052296E-1 > joelib2.feature.types.atomlabel.AtomIsNitrogen 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 2.425561207212789E-69 > 1.277497650584743E-66 > 5.937739944841947E-64 > 2.4355408969516743E-61 > 8.816229175710996E-59 > 2.8163297732369517E-56 > -1.8139045316553398E-1 > 7.939576409099441E-54 > -1.3487107825253353E-1 > 1.9752603665815422E-51 > -8.847970333237949E-2 > 4.3367517030732016E-49 > -5.127604209788366E-2 > 8.402682553106217E-47 > -2.643517684993544E-2 > -1.271853649214999E-2 > -7.371797014319328E-3 > -8.460374497249502E-3 > -1.577189485388066E-2 > -3.0263612263268236E-2 > joelib2.feature.types.atomlabel.AtomIsHydrogen 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 1.436761050989292E-44 > 2.168025204438286E-42 > 2.8870698956092742E-40 > 3.3928406320456927E-38 > 3.518704639803598E-36 > 3.2204410786460415E-34 > -5.234748598187882E-2 > 2.601124217596334E-32 > -7.962408013862333E-2 > 1.8540439221288966E-30 > -1.0520343831480088E-1 > 1.166251284122429E-28 > -1.1789739054341966E-1 > 6.474070768970639E-27 > -1.0476078144066614E-1 > -5.521521054481974E-2 > 3.450988986172214E-2 > joelib2.feature.types.atomlabel.AtomIsOxygen 197 2.0157019199902687E-40 2.321399817383495E-38 2.3593196054516106E-36 2.1161029932271595E-34 1.6749429554979555E-32 1.1699746014974385E-30 7.212171435141122E-29 3.9234565120845944E-27 1.8835833342118002E-25 7.980204659668411E-24 2.9837086529715335E-22 9.844915488887919E-21 2.8666902229696003E-19 7.366526106531346E-18 1.67054390266232E-16 3.3432299526432888E-15 5.904563517140822E-14 9.202854224254402E-13 1.2658157085640694E-11 1.53649663431115E-10 1.645909454271805E-9 1.555942203124595E-8 1.298058232038892E-7 9.556702904028434E-7 6.209193418600392E-6 3.5602089382521095E-5 1.8014780635612255E-4 8.044437174570601E-4 3.170118850928124E-3 1.1024746679043053E-2 3.3835678372158125E-2 9.164195620373511E-2 2.1904180440962578E-1 4.6203285576818265E-1 8.600662497133714E-1 1.412876317498653 2.0482812041717002 2.6205244020734804 2.9586938623172143 2.947983494742576 2.5921686788447715 2.0114751149546417 1.3774608479269945 8.32447890988866E-1 4.439642961829059E-1 2.089547401462006E-1 8.678998314639445E-2 3.181267397422019E-2 1.0290676827078847E-2 2.9376557348074804E-3 7.400670632724596E-4 1.6453397055851468E-4 3.228556257116446E-5 5.625347247076046E-6 1.1220988277082825E-6 1.8762170965535177E-6 1.0224152209279783E-5 5.2244725833175075E-5 2.3590092206749518E-4 9.400295158544641E-4 3.305725343629662E-3 1.025900495392376E-2 2.8096802789948253E-2 6.790812874389213E-2 1.4484377701812995E-1 2.726410367648814E-1 4.5289369869370877E-1 6.639211669690069E-1 8.589308693966695E-1 9.807253574607553E-1 9.885350519992304E-1 8.805204241043662E-1 6.96036166493327E-1 4.9669947142172477E-1 3.408512130433963E-1 2.67317608276294E-1 2.920929984443239E-1 4.0996519507792695E-1 5.937263333254466E-1 7.937170404127832E-1 9.470892899418087E-1 1.0000740171655165 9.325610810144359E-1 7.675483527057391E-1 5.575249352281781E-1 3.573881204591476E-1 2.0217623330679518E-1 1.0093307768478652E-1 4.446826427728974E-2 1.7289404895085386E-2 5.9323006478676586E-3 1.796308494939022E-3 4.8006191928980167E-4 1.1358540328280844E-4 2.605416393069938E-5 1.8457371869261722E-5 7.127978537693052E-5 3.1119288358518403E-4 1.210108379414788E-3 4.153967806269854E-3 1.258402081107439E-2 3.364256166262477E-2 7.937283282179684E-2 1.6526005538958344E-1 3.0365266506825245E-1 4.9237896384819113E-1 7.045877248901161E-1 8.897824699011847E-1 9.916212100473402E-1 9.752612290047724E-1 8.464655763941322E-1 6.483519668291223E-1 4.382536622178739E-1 2.614288213772827E-1 1.3762412339590888E-1 6.393649966993381E-2 2.621297640519993E-2 9.48411926428839E-3 3.028244007605799E-3 8.532924757741887E-4 2.1218669848380747E-4 4.6564139813596244E-5 9.017750255691471E-6 1.5411964930169142E-6 2.3245078144406985E-7 3.0939778390000266E-8 3.63426487452562E-9 3.7672907939261403E-10 3.446314456186832E-11 2.7822352519685927E-12 1.982193218403374E-13 1.246267623445846E-14 6.914962499285065E-16 3.385957756294327E-17 1.4631418465416097E-18 5.579618650815373E-20 1.877741448676435E-21 5.576738214907578E-23 1.4616315646645201E-24 3.3807165377541414E-26 6.900694364503849E-28 1.2430540619619082E-29 1.9760613834552337E-31 2.7721966544520234E-33 3.4321070765734783E-35 3.749823376367707E-37 3.615546782110233E-39 3.076453450757947E-41 2.3101485160534084E-43 1.530885266698377E-45 8.95279366916575E-48 4.62048641423406E-50 2.104408316130391E-52 8.458347252209719E-55 3.0002276013438E-57 9.391524226895621E-60 2.594365461371987E-62 6.324692487066695E-65 1.3606952378335664E-67 2.583422899943317E-70 4.3285589328990276E-73 6.4003592928123E-76 8.351770730527532E-79 9.617583440804577E-82 9.773869853396509E-85 8.765573393660982E-88 6.937568732538409E-91 4.8455988436301E-94 2.986763290920746E-97 1.624678160827972E-100 7.799146353989082E-104 3.3039996097191234E-107 1.235225061068325E-110 4.075354487793149E-114 1.1865823323236115E-117 3.048902622643424E-121 6.913570883061725E-125 1.3834850666115155E-128 2.443203946756151E-132 3.807659955357681E-136 5.236845745524715E-140 6.356156715897808E-144 6.808204638551723E-148 6.435522240306975E-152 5.368440939882099E-156 3.952080239583004E-160 2.5675358554290595E-164 1.4720429125885925E-168 7.447964771740872E-173 3.3255841892407257E-177 1.310422886584193E-181 4.556886188693805E-186 1.3984214734622612E-190 3.78722559918526E-195 9.051435435246838E-200 1.909092315055977E-204 0.0 > 1.5758074588898618E-1 > 2.946587325176442E-1 > 4.163242753815849E-1 > 3.171581973620364E-25 > 1.3711584044874211E-23 > 5.231334737387786E-22 > 1.7613699434052266E-20 > 5.233615862455676E-19 > 1.3723544536051583E-17 > 4.9179433209861345E-1 > 3.1757326943962896E-16 > 5.016844692575158E-1 > 6.4853702604548366E-15 > 4.4751332896434326E-1 > 1.168796233206534E-13 > 3.508897758785987E-1 > 1.8588999853652077E-12 > 2.4237907889938198E-1 > 1.4763669772169447E-1 > 7.931989612393703E-2 > 3.75377090989654E-2 > 1.5419564063674427E-2 > 4.694735886535286E-3 > 2.6090742590618233E-11 > 3.2316926911334865E-10 > 3.532538311847403E-9 > 3.40766529679191E-8 > 2.900949999300709E-7 > 2.179399693318267E-6 > -1.5386477466582693E-3 > 1.4449306215601786E-5 > -8.761134972238568E-3 > 8.454167422486774E-5 > -2.2125691168197043E-2 > 4.3652485201544624E-4 > -4.697626573906164E-2 > 1.989126745671415E-3 > -8.758117344266515E-2 > -1.4402159521089425E-1 > -2.0899381190587765E-1 > -2.6763928383638375E-1 > -3.024678439872517E-1 > -3.016627777153339E-1 > 7.998958131153644E-3 > 2.8387431637057675E-2 > 8.890964594084522E-2 > 2.4576408220646642E-1 > 5.996084272358907E-1 > 1.2914045967380265 > -2.6550788925240487E-1 > 2.4560203224110753 > -2.062273811174711E-1 > 4.12698692519024 > -1.4136061165390662E-1 > 6.134380574665853 > -8.55113370400024E-2 > 8.08409081722801 > -4.564909487977398E-2 > -2.1505712574118426E-2 > -8.941053546702219E-3 > -3.28047510980287E-3 > -1.062179683958501E-3 > -3.035095959330841E-4 > 9.486614101935478 > 9.994216704452446 > 9.588879996467353 > 8.570024278865954 > 7.346261514939242 > 6.19996010578588 > 5.203236736855258 > 4.315580024907402 > 3.5416843006857617 > 3.007200791236161 > 6.238194192955014E-2 > 2.3048983465692152E-1 > 2.4074814573567782E-1 > 7.055775244904758E-1 > 6.0E1 > 8.518813667718664E-1 > 1.0E2 > 8.559278701715411E-1 > 1.28E2 > 1.0620673045223759 > 1.32E2 > 1.1495488069122026 > 1.44E2 > 1.1524668228980393 > 1.08E2 > 1.3061703236869633 > 1.14E2 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 4.080861442182282E-3 > 2.684567702990944E-1 > 5.551135501058224E-1 > atom label versionID -1128670369 boolean 0,1 boolean 13 1 1 1 1 1 1 0 0 0 0 0 0 0 > 1.164819514765367E1 > 1.2838209651384231E1 > 1.5950921376433094E1 > 1.991735907616061E1 > 2.3154383674878456E1 > 2.4297955862730642E1 > 2.2942725117770642E1 > 1.9975672791284094E1 > 1.7326694971489434E1 > 1.729997000859758E1 > 2.1789201062674024E1 > 3.1588562943690096E1 > 4.5943556926410736E1 > 6.2547363719642E1 > 7.813774527068358E1 > 8.951078524951733E1 > 9.443847412373849E1 > 9.209200182329661E1 > 8.30247672814914E1 > 6.899196788285802E1 > 5.267743995847257E1 > 3.721047002895596E1 > 2.5537623296036703E1 > 1.9954241389048363E1 > 2.1928940463187363E1 > 3.192146359920309E1 > 4.883905526401374E1 > 6.937580149416462E1 > 8.815392081233526E1 > 9.940780268822078E1 > 9.973525744483668E1 > 9.022211825225341E1 > 7.633069893187586E1 > 6.540156187140666E1 > 6.314921839552453E1 > 7.096093995183033E1 > 8.521227758438442E1 > 9.889817833026517E1 > 1.0492294595564762E2 > 9.946883589211666E1 > joelib2.feature.types.atomlabel.AtomIsAromaticNOxide 7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 8.357577558802156E1 > 6.20629583654146E1 > 4.070120327180234E1 > 2.3597110790421517E1 > 1.2212629978213348E1 > 6.029764729917868 > 3.9108587664359837 > 5.216620630352243 > 1.0240309078189863E1 > 1.989084035182921E1 > 3.474863613173635E1 > 5.391922267829359E1 > 7.453397057648465E1 > 9.275475793883079E1 > 1.0619388526198334E2 > 1.1616032879060461E2 > 1.2751170739413455E2 > 1.4527211161821114E2 > 1.6992254851308778E2 > 1.9505156304093396E2 > 2.098621721234604E2 > 2.053496200682374E2 > 1.7982956493845188E2 > 1.3986038503980143E2 > 9.626496247032655E1 > 5.854748621413766E1 > 3.144905778198687E1 > 1.4946352514882292E1 > 6.40624445724636 > 2.898648909306544 > 2.583019164720042 > 5.1853416407720605 > 1.1945904807363192E1 > 2.5121722751966715E1 > 4.6793567963125895E1 > 7.694944518170793E1 > 1.116750071803267E2 > 1.4302817097754837E2 > 1.6165925637768532E2 > 1.6124742337420693E2 > 1.419378382354534E2 > 1.1025969410303877E2 > 7.558725497023761E1 > 4.5729195177329586E1 > 2.4414719320685997E1 > 1.1503317517035967E1 > 4.7830803077493815 > 1.7551144090734643 > 5.683506805383114E-1 > 1.62420383168008E-1 > joelib2.feature.types.atomlabel.AtomIsCarbon 7 1.8E1 1.6E1 1.8E1 1.6E1 1.2E1 8.0 2.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomValence 1.6284027777777776 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 6.012329834614992E-4 > 9.999999999999807E-4 > 1.000000000000013E-3 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAromaticNOxide 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > joelib2.feature.types.atomlabel.AtomPartialCharge 7 1.9710046785352529 -6.136612034785573E-1 5.87213298181563E-1 -3.8136084184826335E-1 8.728190215029864E-1 -7.293561494188716E-1 2.7884353579351684E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomInRing 197 2.232679825334586E-11 2.7267813955728867E-10 2.938917462952756E-9 2.7953593783254658E-8 2.3463948849678491E-7 1.7381119672428103E-6 1.1362334995803113E-5 6.554968698854356E-5 3.3372354484999375E-4 1.499395720713851E-3 5.945096098719593E-3 2.0802459458117158E-2 6.423676811610583E-2 1.7505151508120373E-1 4.2097980097263354E-1 8.934491418986071E-1 1.6733685667627998 2.7658369265526335 4.034360727125659 5.193212305899856 5.899437722811377 5.914232032454793 5.2323803714316055 4.085202718559921 2.8147682513746073 1.7115883903206668 9.187673493797436E-1 4.365237269205896E-1 1.8810203283683086E-1 8.910783490455598E-2 8.956426593276656E-2 1.8974118106581525E-1 4.4011254955932505E-1 9.254257213412206E-1 1.7226757240097623 2.8325455150458327 4.116028054523488 5.294832574561337 6.053212769405957 6.202366911292462 5.79652698512311 5.103266360126112 4.437344224662844 3.9767974028606394 3.691167519400617 3.417254386333094 3.0055179043360716 2.4232451494542895 1.755611669410733 1.1317290564110563 6.461960733596551E-1 3.2614116148627537E-1 1.4536896801865512E-1 5.7198974243174425E-2 1.986453354856315E-2 6.088471410879278E-3 1.646884162289492E-3 3.931299836908304E-4 8.281799954953599E-5 1.5396694360757778E-5 2.526061204444923E-6 3.657409861689708E-7 4.673224756111017E-8 5.2695427582193124E-9 5.243755131145667E-10 4.604951605448399E-11 3.5687894856053786E-12 2.440787565555407E-13 1.4731678215793208E-14 7.84671097013419E-16 3.688385259056766E-17 1.5300234576408829E-18 5.601096959268742E-20 1.8095112266387012E-21 5.1589659672362864E-23 1.2980075951719298E-24 2.882073115572236E-26 5.647366127355401E-28 9.765625930790149E-30 1.4902784267828983E-31 2.0070025965807868E-33 2.385292506566211E-35 2.501776697932903E-37 2.3156271459568563E-39 1.8914806855780268E-41 1.363478768090071E-43 8.673772717020935E-46 4.869460935266719E-48 2.4124977892977256E-50 1.0547903594302858E-52 4.069851558372476E-55 1.3858115498426348E-57 4.16430925027144E-60 1.104320058205512E-62 2.5844024086997273E-65 5.33750756478184E-68 9.728145549386918E-71 1.5647134140902548E-73 2.2210213918521378E-76 2.782171304978676E-79 3.075588174267089E-82 3.0004451186538106E-85 2.583190187795119E-88 1.962638288107861E-91 1.3159437975974373E-94 7.786595343258265E-98 4.0660345041307065E-101 1.8737329909458346E-104 7.620045017942263E-108 2.7347684467213642E-111 8.661573071782103E-115 2.420951987144833E-118 5.971573322618122E-122 1.2998838609450135E-125 2.4970861390307814E-129 4.233267242748408E-133 6.333314252838369E-137 8.36179622015025E-141 9.742744440488277E-145 1.0017889384785954E-148 9.09042824249578E-153 7.279568611184132E-157 5.1444640207288586E-161 3.208394879188253E-165 1.7658291613259644E-169 8.576749866659079E-174 3.6762919570427296E-178 1.3906262835459549E-182 4.642202303268691E-187 1.3675741455153104E-191 3.5554198312620615E-196 8.157255943607827E-201 1.6516213086571722E-205 2.9511416502918853E-210 4.653533271706114E-215 6.475730717510313E-220 7.952577836653644E-225 8.618670265904414E-230 8.243009355681419E-235 6.957360538153589E-240 5.182226802345229E-245 3.406446029401075E-250 1.9760585054395855E-255 1.0116057159085606E-260 4.570207727459131E-266 1.8221066611243102E-271 6.410986185520672E-277 1.9906232678640737E-282 5.454645124638615E-288 1.3190374177890227E-293 2.8148867058698325E-299 5.301245467446092E-305 8.8106530171326E-311 1.2922647E-316 1.63E-322 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomIsCarbon 13 1.3126365209003081 1.174064363933003 1.1508818764105435 1.1356219976537973 1.039827090470479 9.15468897588857E-1 8.526800891569988E-1 8.36211681018044E-1 6.985415124538783E-1 5.4179674036610365E-2 5.205220873713503E-2 8.8913661149801E-3 8.107806971812111E-4 > joelib2.feature.types.atomlabel.AtomENAllredRochow 2.065902777777778 > 13 2.3718040999486412E-4 4.173696769619129E-3 4.862538741581843E-2 1.494490766460285E-1 3.7634375905061586E-2 3.1339976085834934E-3 7.580498656697528E-2 -4.24060096321366E-1 3.2204200561696944E-1 -2.496801987195701E-1 1.2162302563170531E-1 -5.4449171876491E-1 -5.4449171876491E-1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomValence 13 3.204745033197864 3.0390826676131795 3.0256828540424574 2.8511225469931523 2.2370471289433125 2.0721517476876 1.9803831711376056 1.893481252102945 1.751934258516733 9.99401155755095E-1 9.990000000000003E-1 9.744704230559359E-1 9.714977609541137E-1 > 0.0 > joelib2.feature.types.atomlabel.AtomIsAxial 13 3.290502927521424E-1 3.2065191471810545E-1 2.5869202887213205E-1 2.578778972600737E-1 2.442711882137435E-1 2.4274938339637614E-1 1.636891426159846E-1 1.6189150020817084E-1 1.4013947087376244E-1 1.3847590466042647E-1 1.000000000000013E-3 9.999999999999807E-4 6.012329834614992E-4 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomHeavyValence 197 2.4531910179400535E-10 2.996256569141998E-9 3.229533744443143E-8 3.071947918382453E-7 2.57870144913905E-6 1.9102995545463464E-5 1.2488638043881773E-4 7.205130931146998E-4 3.6684437977892344E-3 1.6482954384749633E-2 6.53584038946847E-2 2.2870781936895448E-1 7.062749166667273E-1 1.9247740118847723 4.6291249565302115 9.82497052467302 1.8402498982838857E1 3.0418342307769603E1 4.437184400413142E1 5.7120579705489874E1 6.4891965656143E1 6.5058260846516E1 5.756084818187614E1 4.494333710870313E1 3.096838414719207E1 1.8832280618680617E1 1.0110430842184588E1 4.807737581428489 2.0868065892544863 1.039194735710402 1.1654258109796438 2.575091430552449 6.007739875506698 1.264098910513932E1 2.3533022860067998E1 3.869256859951811E1 5.621206872368454E1 7.226686818387779E1 8.249806199601997E1 8.425610334029994E1 7.820278838872873E1 6.79488377688051E1 5.784351810927212E1 5.049885518109101E1 4.5775602095046715E1 4.170557846534724E1 3.63584663505558E1 2.9188898844247426E1 2.1106731182763465E1 1.359996687137377E1 7.784966042372633 4.010296559635161 2.0509008110385682 1.5574659824664792 2.4275773176023225 4.929888491590547 9.529275060453536 1.6437163476805605E1 2.5063586823383055E1 3.3749039933158485E1 4.01592020311037E1 4.2338044711260025E1 3.984442010094683E1 3.418270817038104E1 2.816725117902552E1 2.458044350689667E1 2.4880415018568627E1 2.85800496066453E1 3.352972804137035E1 3.6958438529213645E1 3.679786883224326E1 3.2614157364540034E1 2.5643042667239445E1 1.799196586048669E1 1.1610083040904629E1 7.658813364595976 6.467436355139572 7.805953815070901 1.1128404212511187E1 1.5671923768111819E1 2.0515996912977847E1 2.4709237361546705E1 2.7441134000245473E1 2.8176962691671253E1 2.673785320937957E1 2.335719882386521E1 1.868681648018317E1 1.3667392243037911E1 9.250051611430418 6.095800019362605 4.41275798350789 3.9827759877709172 4.313540423563014 4.832098229156761 5.070114493162735 4.801218600442048 4.081277358772891 3.169202412175243 2.3717127078739435 1.8992012051088971 1.8005329616098265 1.9883935429945747 2.3217653241190015 2.6938376510188773 3.074865485504351 3.4832878217709995 3.908205760992766 4.252205102540508 4.355640433140024 4.094028296298843 3.470479505981779 2.6263051635029955 1.7644280489235706 1.0492977814067077 5.515410631199034E-1 2.560409500780714E-1 1.0493622426770015E-1 3.796129081317265E-2 1.2120295782622127E-2 3.415234942158526E-3 8.49282531974944E-4 1.8638139394029873E-4 3.609681758011896E-5 6.1694987088901155E-6 9.305607774970806E-7 1.2386629816069557E-7 1.455040042930678E-8 1.5083773906015027E-9 1.3799340134456123E-10 1.114088878941096E-11 7.937697808375019E-13 4.990941506121276E-14 2.769386639577121E-15 1.3561193032633864E-16 5.860374833385919E-18 2.234941103278331E-19 7.521768485521141E-21 2.2340198738882074E-22 5.855544604080578E-24 1.3544430395506427E-25 2.764823351468105E-27 4.9806637482847024E-29 7.918086609994233E-31 1.1108782500374176E-32 1.375390025956976E-34 1.5027905947684334E-36 1.4490529556215786E-38 1.2330572375050106E-40 9.259667821038404E-43 6.13650042527711E-45 3.588883171598354E-47 1.8522988809319325E-49 8.43676589878982E-52 3.3912056235745694E-54 1.2029440816957708E-56 3.7657366647285628E-59 1.0403216695168852E-61 2.536287805637065E-64 5.4568575078941025E-67 1.03609573062088E-69 1.736082445740254E-72 2.567166272385497E-75 3.350046550586673E-78 3.8579880334371186E-81 3.920884972805748E-84 3.5165801298845702E-87 2.783364764198345E-90 1.944164116722146E-93 1.1984196246246523E-96 6.51925685198038E-100 3.1296838082429776E-103 1.325916041222141E-106 4.9572951573695455E-110 1.6356362279167733E-113 4.76257530605042E-117 1.223799246138601E-120 2.775183455605783E-124 5.553751008823492E-128 9.808312705339511E-132 1.528675807715801E-135 2.1025661718581147E-139 2.552096805100617E-143 2.733743766923578E-147 2.5842329448728246E-151 2.1558508062424926E-155 1.5871535226563365E-159 1.0311749707615896E-163 5.912334263858677E-168 2.9915673673227036E-172 1.3358318241768402E-176 5.264025386450236E-181 1.8306164278091255E-185 5.618105968762466E-190 1.521583144844677E-194 3.636760001483587E-199 7.670908207658192E-204 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.6660794985083588E-1 > 0.0 > 0.0 > 2.3343368449964785 > 2.3366292937561725E-1 > 0.0 > 1.9263245270144215E-204 > 2.4285004460670554 > 2.386993848008016E-1 > 9.132189945092155E-200 > 2.553718755104296 > 2.662099655507694E-1 > 3.8206179123033746E-195 > 2.6152987559653598 > 2.731278229915555E-1 > 1.410605161651387E-190 > 2.631822428033681 > 7.643724523226205E-1 > 4.59611111548225E-186 > 2.7752764115501978 > 9.276984300581298E-1 > 1.32156570593131E-181 > 3.459161991568537 > 1.104176199162643 > 3.4672641510272135 > 1.250287471325091 > 3.512663412911753 > 3.004065125379756 > 3.518210502589887 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.3535145182437857E-177 > 0.0 > 7.50973844129079E-173 > 0.0 > 1.4840981411389198E-168 > 0.0 > 2.5882940912674325E-164 > 0.0 > 3.983619140815266E-160 > 5.410721614405236E-156 > 6.485534274242102E-152 > 6.860401253678336E-148 > 6.404223298345326E-144 > 5.275900598607553E-140 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 3.835658490925734E-136 > 0.0 > 2.460914077015513E-132 > 0.0 > 1.3933690454315828E-128 > 0.0 > 6.962241050338051E-125 > 0.0 > 3.070047837707615E-121 > 1.1946877749781515E-117 > 4.102767308617687E-114 > 1.2434048092107842E-110 > 3.325533974050014E-107 > 7.849164391536474E-104 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.634928071595456E-100 > 0.0 > 3.0052947050742373E-97 > 0.0 > 4.87515773111911E-94 > 0.0 > 6.979165008330854E-91 > 0.0 > 8.817215414964699E-88 > 9.83043250690536E-85 > 9.672238348327226E-82 > 8.398361106237367E-79 > 6.43539617423262E-76 > 4.351802943350241E-73 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 2.597026283237412E-70 > 0.0 > 1.3677183007912545E-67 > 0.0 > 6.356677243205748E-65 > 0.0 > 2.6072150449652082E-62 > 0.0 > 9.437060428149567E-60 > 3.01446196228524E-57 > 8.497595812406628E-55 > 2.113953946414704E-52 > 4.640963610886069E-50 > 8.991538214716967E-48 > joelib2.feature.types.atomlabel.AtomIsAmideNitrogen 5.450694444444446E-1 > 1.5373509316670133E-45 > 2.3196647670026504E-43 > 3.088805960028434E-41 > 3.629687341680151E-39 > 3.764098649512653E-37 > 3.444815500654939E-35 > 2.7821729654240113E-33 > 1.9829669483431396E-31 > 1.2472686732472206E-29 > 6.9233732136210455E-28 > 1.1702819430809765E2 > 1.1293060868451899E2 > 1.1961042181528468E2 > 9.159789512928506E1 > 3.3914753282845917E-26 > 1.0401941138737422E2 > 1.466130979352685E-24 > 6.668880074130371E1 > 5.593325179983997E-23 > 1.456382247571605E2 > 1.883131104150894E-21 > 5.595053386554517E-20 > 1.467037120593602E-18 > 3.394619969151556E-17 > 6.931933880895065E-16 > 1.2491967748212947E-14 > 1.9866460250368865E-13 > 2.788196209590428E-12 > 3.453340367371534E-11 > 3.7745803444201616E-10 > 3.6409209026688136E-9 > 3.099325474968102E-8 > 2.328287886108832E-7 > 1.5435477805415901E-6 > 9.03063083704228E-6 > 4.6626424628933676E-5 > 2.1245401139667567E-4 > 8.543229512038267E-4 > 3.0318973116472744E-3 > 9.496507696042466E-3 > 2.6255090650856103E-2 > 6.408387982183435E-2 > 1.3814623348165275E-1 > 2.632197961586448E-1 > 4.4396000063766744E-1 > 6.648002047775822E-1 > 8.887736663635784E-1 > 3.701542950207986 > 4.3605201784588745 > 5.683120361557957 > 7.254067863507713 > 8.50856139605588 > 8.976492868761586 > 8.553054798274264 > 7.637518559164541 > 7.063128441804665 > 7.859394332901354 > 1.0717514141587692 > 1.1861908067504703 > 1.2362760412539384 > 1.24930627630952 > 1.2483933079555312 > 1.2305734955844914 > 1.1712512367308872 > 1.0517012545491007 > 8.852111718816289E-1 > 7.196243750513245E-1 > 1.0935214974099809E1 > 1.6750490896534348E1 > 2.5052496426551723E1 > 3.480433611147014E1 > 4.4401493049674905E1 > 3.4889010807430054E1 > 5.210143849577672E1 > 4.0546903716045094E1 > 5.644977370819256E1 > 6.75555634914624E1 > 5.656141967666444E1 > 5.229787730524336E1 > 4.439126281848889E1 > 3.439841596545463E1 > 2.433884885343463E1 > atom label versionID 910169631 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.6117262400609295E1 > 1.105826575083062E1 > 0.0 > 9.767284472853849 > 0.0 > 1.2196892709477618E1 > 0.0 > 1.7652846509025128E1 > 0.0 > 2.4700920582441704E1 > 0.0 > 3.1263629081499957E1 > 0.0 > 3.519915118085345E1 > 0.0 > 3.5235906712523125E1 > 3.1688540730643652E1 > 2.639875715304043E1 > 2.186095578768801E1 > 2.0032241973660582E1 > 2.145513039539689E1 > 2.507161923614745E1 > 2.876730815591268E1 > 3.039234485225831E1 > 2.877079385230172E1 > 8.057887058173108 > 8.474356194630198 > 1.0199361755462782E1 > 1.2551230103972356E1 > 1.4508772492523429E1 > 1.518623094141872E1 > 1.4298446812798076E1 > 1.236149584912765E1 > 1.052613914878886E1 > 1.0157858072514726E1 > 2.416201477181404E1 > 1.7939737523105624E1 > 1.176448611809568E1 > 6.820932067692912 > 3.5315563034706097 > 1.7481350430135063 > 1.1456098113384756 > 1.5464541337056839 > 3.046558567210565 > 5.9212255907686835 > 1.2364948540208392E1 > 1.7610310213706462E1 > 2.547926562306442E1 > 3.469519787519708E1 > 4.3451737238050704E1 > 4.995969128470724E1 > 5.294035778036647E1 > 5.186339204235621E1 > 4.6964312711273564E1 > 3.917997177897936E1 > joelib2.feature.types.atomlabel.AtomMass 7.715694256888495 > 1.0345978037514035E1 > 1.6057659339535725E1 > 2.220877302931757E1 > 2.7670236377555113E1 > 3.1754711603666486E1 > 3.488343589745204E1 > 3.853030682785184E1 > 4.419259824441022E1 > 0.0 > joelib2.feature.types.atomlabel.AtomValenceSum 7 3.14E2 3.28E2 3.88E2 3.68E2 3.0E2 2.24E2 8.4E1 > 5.196646949165232E1 > 0.0 > 5.984508478429882E1 > 0.0 > 3.001742578980149E1 > 0.0 > 2.127970848847432E1 > 0.0 > 1.4694331443681294E1 > 0.0 > 1.1631464087766442E1 > 0.0 > 1.2991068145486285E1 > 1.9080546289093892E1 > 2.9275619126632982E1 > 4.161633951859337E1 > 5.289061264513181E1 > 5.9647280956525634E1 > 6.449656331696062E1 > 6.315840284045993E1 > 5.532750236759411E1 > 4.303565146787902E1 > 2.9622052012556907E1 > 0.0 > 1.8015517176967844E1 > 0.0 > 9.67594690982797 > 0.0 > 4.594337240419769 > 0.0 > 1.9531910135986044 > 0.0 > 8.295742671876081E-1 > 0.0 > 5.9850623590231265E1 > 0.0 > 5.4158280065586155E1 > 0.0 > 4.5855941418242566E1 > 0.0 > 3.935736873218813E1 > 0.0 > 3.809720263323133E1 > 4.290319812660727E1 > 5.1580580392526045E1 > 5.989377571586897E1 > 6.35532303239949E1 > 6.0252824941357154E1 > 6.034585369591368E-1 > 1.0768227500892074 > atom label versionID -489696513 boolean 0,1 boolean 13 0 0 0 0 0 0 0 0 0 0 0 0 0 > 2.434625590560671 > 5.109158126201158 > 9.514516177287756 > 0.0 > 1.5645646458177039E1 > 0.0 > 2.270600324212784E1 > 0.0 > 2.90806396393338E1 > 0.0 > 3.2868562626792716E1 > 0.0 > 3.2784660827767894E1 > 0.0 > 5.062630467451109E1 > 0.0 > 3.759469616705614E1 > 0.0 > 2.4654119244912657E1 > 0.0 > 6.012329834614992E-4 > 1.4291240133444228E1 > 0.0 > 9.999999999999807E-4 > 7.388081552705514 > 1.000000000000013E-3 > 3.6211160664498836 > 2.278741820444247 > 2.9307097262362958 > 5.6889469804532915 > 1.1031006722549138E1 > 3.6331777452922096 > 4.902217368127211 > 6.810986096200025 > 8.905932684603338 > 1.0533173199787619E1 > 2.8858507977790538E1 > 1.1142183336335455E1 > 2.241765831268025E1 > 1.0621408720793973E1 > 1.5368086974367266E1 > 9.471668037918871 > 9.297422493421928 > 8.718296150961214 > 4.963848477677487 > 0.0 > 9.609766659373399 > 2.338770774506144 > 0.0 > 9.724560731628423E-1 > 0.0 > 3.5683341820936415E-1 > 0.0 > 1.1555114149694427E-1 > 0.0 > 3.3021450989820914E-2 > 0.0 > 1.9269153501325146E1 > 0.0 > 4.0 > 2.9910157216172813E1 > 0.0 > 0.0 > 4.138021837625382E1 > 0.0 > 4.0 > 5.158933567460686E1 > 0.0 > 0.0 > 5.928026856938374E1 > 4.0 > 6.526856291425476E1 > 0.0 > 7.232704404340633E1 > 8.0 > 8.324678395615545E1 > 9.816131669054974E1 > 1.1323596316149421E2 > 1.3211535189657502E1 > 1.9983490278540348E1 > 2.945078048813788E1 > 4.0152894483109776E1 > 5.001156081688283E1 > 5.700228813610938E1 > 5.977041254350303E1 > 5.790114792046602E1 > 5.186837428425637E1 > 0.0 > 4.2865559112141575E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.2214733264099443E2 > 0.0 > 1.1966674051792249E2 > 0.0 > 1.0485308060227786E2 > 0.0 > 8.15682876675329E1 > 0.0 > 5.614887688142974E1 > 3.415077138244641E1 > 1.8344584645095633E1 > 8.718501453450578 > 3.7372080641956256 > 1.6920638341807759 > 3.260549837261675E1 > 2.3035553659123455E1 > 1.5994305555780976E1 > 1.2964246982137224E1 > 1.496760101174048E1 > 2.2397069513560343E1 > 3.457067757701607E1 > 4.9221113200821875E1 > 6.25827531395088E1 > 0.0 > 7.059362504261142E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.510527497777387 > 0.0 > 3.035017095194525 > 0.0 > 6.992900126641219 > 0.0 > 1.4705887888752397E1 > 0.0 > 2.7392135596254295E1 > 4.5044577906178276E1 > 6.537177106640452E1 > 8.372459851434223E1 > 9.46300983422532E1 > 9.438842175246181E1 > 7.086245134559384E1 > 6.419020059615224E1 > 5.449785753862519E1 > 4.704671340306666E1 > 4.592587599503049E1 > 5.209705345236984E1 > 6.288202143670239E1 > 7.313626286785909E1 > 7.765210470583828E1 > 0.0 > 7.363621978600108E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 8.308475690287551E1 > 0.0 > 6.454122092430453E1 > 0.0 > 4.424520317403559E1 > 0.0 > 2.6767536565473364E1 > 0.0 > 1.4291039162269602E1 > 6.733368887087622 > 2.7997174252191126 > 1.0273281455450876 > 3.32672856027513E-1 > 9.506895947520785E-2 > 2.0 > 8.0 > 1.2E1 > 1.6E1 > 1.8E1 > 1.6E1 > 1.8E1 > 6.187724872611048E1 > 4.595194565199787E1 > 3.0136639530451642E1 > 1.7473859024354393E1 > 9.048746948767736 > 4.483931423562483 > 2.9508494618961705 > 4.0023872567650915 > 7.895726139596006 > 0.0 > 1.5348334120296613E1 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > joelib2.feature.types.atomlabel.AtomValence 197 2.4531910179400535E-10 2.996256569141998E-9 3.229533744443143E-8 3.071947918382453E-7 2.57870144913905E-6 1.9102995545463464E-5 1.2488638043881773E-4 7.205130931146998E-4 3.6684437977892344E-3 1.6482954384749633E-2 6.53584038946847E-2 2.2870781936895448E-1 7.062749166667273E-1 1.9247740118847723 4.6291249565302115 9.82497052467302 1.8402498982838857E1 3.0418342307769603E1 4.437184400413142E1 5.7120579705489874E1 6.4891965656143E1 6.5058260846516E1 5.756084818187614E1 4.494333710870313E1 3.096838414719207E1 1.8832280618680617E1 1.0110430842184588E1 4.807737581428489 2.0868065892544863 1.039194735710402 1.1654258109796438 2.575091430552449 6.007739875506698 1.264098910513932E1 2.3533022860067998E1 3.869256859951811E1 5.621206872368454E1 7.226686818387779E1 8.249806199601997E1 8.425610334029994E1 7.820278838872873E1 6.79488377688051E1 5.784351810927212E1 5.049885518109101E1 4.5775602095046715E1 4.170557846534724E1 3.63584663505558E1 2.9188898844247426E1 2.1106731182763465E1 1.359996687137377E1 7.784966042372633 4.010296559635161 2.0509008110385682 1.5574659824664792 2.4275773176023225 4.929888491590547 9.529275060453536 1.6437163476805605E1 2.5063586823383055E1 3.3749039933158485E1 4.01592020311037E1 4.2338044711260025E1 3.984442010094683E1 3.418270817038104E1 2.816725117902552E1 2.458044350689667E1 2.4880415018568627E1 2.85800496066453E1 3.352972804137035E1 3.6958438529213645E1 3.679786883224326E1 3.2614157364540034E1 2.5643042667239445E1 1.799196586048669E1 1.1610083040904629E1 7.658813364595976 6.467436355139572 7.805953815070901 1.1128404212511187E1 1.5671923768111819E1 2.0515996912977847E1 2.4709237361546705E1 2.7441134000245473E1 2.8176962691671253E1 2.673785320937957E1 2.335719882386521E1 1.868681648018317E1 1.3667392243037911E1 9.250051611430418 6.095800019362605 4.41275798350789 3.9827759877709172 4.313540423563014 4.832098229156761 5.070114493162735 4.801218600442048 4.081277358772891 3.169202412175243 2.3717127078739435 1.8992012051088971 1.8005329616098265 1.9883935429945747 2.3217653241190015 2.6938376510188773 3.074865485504351 3.4832878217709995 3.908205760992766 4.252205102540508 4.355640433140024 4.094028296298843 3.470479505981779 2.6263051635029955 1.7644280489235706 1.0492977814067077 5.515410631199034E-1 2.560409500780714E-1 1.0493622426770015E-1 3.796129081317265E-2 1.2120295782622127E-2 3.415234942158526E-3 8.49282531974944E-4 1.8638139394029873E-4 3.609681758011896E-5 6.1694987088901155E-6 9.305607774970806E-7 1.2386629816069557E-7 1.455040042930678E-8 1.5083773906015027E-9 1.3799340134456123E-10 1.114088878941096E-11 7.937697808375019E-13 4.990941506121276E-14 2.769386639577121E-15 1.3561193032633864E-16 5.860374833385919E-18 2.234941103278331E-19 7.521768485521141E-21 2.2340198738882074E-22 5.855544604080578E-24 1.3544430395506427E-25 2.764823351468105E-27 4.9806637482847024E-29 7.918086609994233E-31 1.1108782500374176E-32 1.375390025956976E-34 1.5027905947684334E-36 1.4490529556215786E-38 1.2330572375050106E-40 9.259667821038404E-43 6.13650042527711E-45 3.588883171598354E-47 1.8522988809319325E-49 8.43676589878982E-52 3.3912056235745694E-54 1.2029440816957708E-56 3.7657366647285628E-59 1.0403216695168852E-61 2.536287805637065E-64 5.4568575078941025E-67 1.03609573062088E-69 1.736082445740254E-72 2.567166272385497E-75 3.350046550586673E-78 3.8579880334371186E-81 3.920884972805748E-84 3.5165801298845702E-87 2.783364764198345E-90 1.944164116722146E-93 1.1984196246246523E-96 6.51925685198038E-100 3.1296838082429776E-103 1.325916041222141E-106 4.9572951573695455E-110 1.6356362279167733E-113 4.76257530605042E-117 1.223799246138601E-120 2.775183455605783E-124 5.553751008823492E-128 9.808312705339511E-132 1.528675807715801E-135 2.1025661718581147E-139 2.552096805100617E-143 2.733743766923578E-147 2.5842329448728246E-151 2.1558508062424926E-155 1.5871535226563365E-159 1.0311749707615896E-163 5.912334263858677E-168 2.9915673673227036E-172 1.3358318241768402E-176 5.264025386450236E-181 1.8306164278091255E-185 5.618105968762466E-190 1.521583144844677E-194 3.636760001483587E-199 7.670908207658192E-204 0.0 > 2.6813931177183107E1 > 4.160071605686146E1 > joelib2.feature.types.atomlabel.AtomENSanderson 7 2.0558900465583804E2 1.8307640419349673E2 2.6025700591850284E2 2.3435360535278323E2 2.4074400545692447E2 1.6845400383567812E2 1.1136540249786378E2 > 5.748525209358299E1 > 7.148361013028268E1 > 8.171462783667825E1 > 8.913642314651379E1 > 9.745149598054945E1 > 1.1053374599031866E2 > 1.288316889759719E2 > 0.0 > 1.4756020860406323E2 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.5858315262683158E2 > 1.550887429819782E2 > 1.35781357856859E2 > 1.0559088161542829E2 > 7.267408644544042E1 > 4.4198868571856195E1 > 2.3741420616276372E1 > 1.1283042170016548E1 > 4.835342848747191 > 0.0 > 2.185307313084683 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 0.0 > 1.940947095828783 > 3.890048157493193 > 8.95965697602778 > 1.884127887644844E1 > 3.509507576657459E1 > 5.7711942633192635E1 > 8.375610736184906E1 > 1.0727101477357883E2 > 1.2124440051708757E2 > 1.209356122264878E2 > joelib2.feature.types.atomlabel.AtomENPauling 197 3.4837442566388086E-10 4.254998228035684E-9 4.586334169085712E-8 4.362598043642416E-7 3.662164928135901E-6 2.7129625060996005E-5 1.773629395433297E-4 1.0232815833834832E-3 5.210034889090417E-3 2.3409886004701147E-2 9.282632560833137E-2 3.2483006167760886E-1 1.0031236346395556 2.73379474921425 6.574921027028588 1.3954952745520076E1 2.6138423687951338E1 4.3205955115830115E1 6.302618510656547E1 8.113563226875486E1 9.217548323031338E1 9.241286148021305E1 8.176409514526557E1 6.384197485228281E1 4.399118936942183E1 2.6752356631477273E1 1.4364664867549084E1 6.839847870248934 3.004365468144348 1.6149557893158901 2.081235680565491 4.811068547812028 1.1290550439789577E1 2.3772030903607167E1 4.425736153332667E1 7.2762091894648E1 1.0568521305696191E2 1.3579868814847092E2 1.54835768048346E2 1.577066016755326E2 1.4553494634652645E2 1.2504247996491821E2 1.0448364481183236E2 8.904687810018439E1 7.889684325551721E1 7.073576029057378E1 6.110811833553059E1 4.883692677611858E1 3.524067877600525E1 2.2686819450774397E1 1.298523241911226E1 6.702510117475378 3.4733795715499087 2.751548655252604 4.437086632231609 9.084070574101458 1.758080815178935E1 3.0330881761607234E1 4.625176352465879E1 6.228751622891377E1 7.414566513819238E1 7.825426467070967E1 7.387956655481536E1 6.39387429911331E1 5.3817778767069996E1 4.8825650300676074E1 5.16731927970276E1 6.1185650518885524E1 7.28011052536595E1 8.067903695640081E1 8.048615166164436E1 7.140519120286848E1 5.623589910824292E1 3.9695104593011045E1 2.620869846883982E1 1.855491071132714E1 1.772620113851789E1 2.3398400870544137E1 3.4283036164595316E1 4.822821316941002E1 6.2426460931344494E1 7.397763065517756E1 8.059929135132627E1 8.109378374665764E1 7.545436215435966E1 6.478307699411026E1 5.111569040612193E1 3.7029368797766686E1 2.4977421711866285E1 1.6596054853837984E1 1.2333281090789296E1 1.1522638996941916E1 1.2764458276710528E1 1.4432515533348631E1 1.5191496052411551E1 1.440317318310674E1 1.2256431507645916E1 9.540829133268018 7.189919373932527 5.858421839918689 5.742253852891787 6.67856382442344 8.413844330867443 1.0851489670528611E1 1.408649189054109E1 1.8147496619477806E1 2.2605720528816356E1 2.6412410829627863E1 2.8237784828870915E1 2.717894254950999E1 2.3330619128775417E1 1.777039946289458E1 1.1978083204901022E1 7.135133751966394 3.7535236072180327 1.7431924140090245 7.145676099368476E-1 2.5852000045969536E-1 8.254259736852687E-2 2.3258696208053466E-2 5.783767971261475E-3 1.2692644092496966E-3 2.458146828042353E-4 4.201238889725483E-5 6.336660666281263E-6 8.434452173371757E-7 9.907557066224986E-8 1.0270451058164616E-8 9.395624764021524E-10 7.585339293134366E-11 5.404276430602825E-12 3.397921114388206E-13 1.8853944355042627E-14 9.232181652962145E-16 3.989510864834441E-17 1.5214166121596945E-18 5.120234439697995E-20 1.5207041444257474E-21 3.985775224431317E-23 9.219217639961908E-25 1.881865248759859E-26 3.389972444032659E-28 5.3891094510682536E-30 7.5605089307836E-32 9.36048276568745E-34 1.0227244905250755E-35 9.861256476037225E-38 8.391102830902136E-40 6.301138461149314E-42 4.175727917336513E-44 2.442072504413702E-46 1.2603701390889503E-48 5.740514882370187E-51 2.3073675455593426E-53 8.184570667737432E-56 2.562053631412013E-58 7.077725594167082E-61 1.7254898771191198E-63 3.7123105642589266E-66 7.048381089270773E-69 1.180993871547286E-71 1.7463009939845704E-74 2.2787870828800987E-77 2.6242281354988256E-80 2.6669361390470542E-83 2.3918659482436047E-86 1.893103010875175E-89 1.3222843169080313E-92 8.150582324079452E-96 4.433693021227734E-99 2.12841246055437E-102 9.016939503289159E-106 3.3711316237101337E-109 1.112257784280447E-112 3.238533462256961E-116 8.321555504216891E-120 1.8870083863991902E-123 3.7762117299240556E-127 6.668866661894272E-131 1.0393478499596997E-134 1.4294961841258656E-138 1.7350750684556138E-142 1.8585178173686281E-146 1.7568244993222293E-150 1.4655587067374655E-154 1.0789249873679823E-158 7.009587690888218E-163 4.018897091501064E-167 2.0334546387730821E-171 9.079779094757348E-176 3.5779088042757E-180 1.2442178904455148E-184 3.818359431521138E-189 1.0341186325764468E-193 2.471593872708911E-198 5.213111899079286E-203 0.0 > 1.064534940942525E2 > 8.269491937527587E1 > 5.6690583806799786E1 > 0.0 > 3.429700720507671E1 > 0.0 > 1.831111178237749E1 > 0.0 > 8.62752838722314 > 0.0 > 3.5873295414692348 > 0.0 > 1.3163438382469101 > 0.0 > 4.2626591760472465E-1 > 0.0 > 1.2181620581127E-1 > 0.0 > 0.0 > 0.0 > 0 > 0 > 4 > 0 > 0 > 0 > 9 > 0 > 0.0 > 7.670908207658192E-204 > 3.636760001483587E-199 > 1.521583144844677E-194 > 5.618105968762466E-190 > 1.8306164278091255E-185 > 5.264025386450236E-181 > 1.3358318241768402E-176 > 2.9915673673227036E-172 > 5.912334263858677E-168 > 1.0311749707615896E-163 > 1.5871535226563365E-159 > 2.1558508062424926E-155 > 2.5842329448728246E-151 > 2.733743766923578E-147 > 2.552096805100617E-143 > 2.1025661718581147E-139 > joelib2.feature.types.IntrinsicState 1.6353472222222223 > 2.192631084899241 > 2.3240304223050585 > 2.347213377713061 > 1.528675807715801E-135 > 9.808312705339511E-132 > 5.553751008823492E-128 > 2.775183455605783E-124 > 1.223799246138601E-120 > 4.76257530605042E-117 > 1.6356362279167733E-113 > 4.9572951573695455E-110 > 1.325916041222141E-106 > 3.1296838082429776E-103 > 1.3847590466042647E-1 > 1.4013947087376244E-1 > 1.6189150020817084E-1 > 1.636891426159846E-1 > 2.4274938339637614E-1 > 2.442711882137435E-1 > 2.578778972600737E-1 > 2.5869202887213205E-1 > 3.2065191471810545E-1 > 3.290502927521424E-1 > 6.51925685198038E-100 > 1.1984196246246523E-96 > 1.944164116722146E-93 > 2.783364764198345E-90 > 3.5165801298845702E-87 > 3.920884972805748E-84 > 3.8579880334371186E-81 > 3.350046550586673E-78 > 2.567166272385497E-75 > 1.736082445740254E-72 > 1.03609573062088E-69 > 5.4568575078941025E-67 > 2.536287805637065E-64 > 1.0403216695168852E-61 > 3.7657366647285628E-59 > 1.2029440816957708E-56 > 3.3912056235745694E-54 > 8.43676589878982E-52 > 2.3004151196437547E-1 > 1.8522988809319325E-49 > 2.407478197607539E-1 > 3.588883171598354E-47 > 2.5709739111883334E-1 > 2.574068954932454E-1 > 7.056957428016035E-1 > 8.519533004122977E-1 > 8.56111800745939E-1 > 1.1494871426042759 > 1.1522952847024863 > 1.3060391062202523 > 6.13650042527711E-45 > 9.259667821038404E-43 > 1.2330572375050106E-40 > 1.4490529556215786E-38 > 1.5027905947684334E-36 > 1.375390025956976E-34 > 1.1108782500374176E-32 > 7.918086609994233E-31 > 4.9806637482847024E-29 > 2.764823351468105E-27 $$$$