"Activity" "Structure_Name" "set" "Min_dist" "Avg_dist" "Order" "S_sCH3" "S_ssCH2" "S_aaCH" "S_sssCH" "S_dssC" "S_aasC" "S_sNH3" "S_ssNH" "S_sssN" "S_dO" "S_ssO" "S_sSH" "S_dsssP" "N_ssCH2" "N_sssCH" "N_dssC" "N_aasC" "IC" "BIC" "CIC" "Rotlbonds" "Hbond_acceptor" "Hbond_donor" "AlogP98" "Fh2o" "JX" "Kappa-3" "CHI-0" "CHI-3_C" "CHI-V-2" "CHI-V-3_C" "Dipole-mag" "Jurs-PNSA-1" "Jurs-DPSA-1" "Jurs-PNSA-2" "Jurs-PNSA-3" "Jurs-FPSA-1" "Jurs-FPSA-2" "Jurs-FNSA-2" "Jurs-FPSA-3" "Jurs-FNSA-3" "Jurs-RPCG" "Jurs-RNCG" "Jurs-RPCS" "Jurs-RNCS" "Jurs-TPSA" "Jurs-TASA" "Jurs-RPSA" "Shadow-XYfrac" "Shadow-XZfrac" "Shadow-YZfrac" "Shadow-nu" "Shadow-Zlength" "Density" "PMI-mag" "PMI-X" "MOL_07" 6.110000133514404 "mol_07" 1 999.9 999.9 1 1.189923048019409 0.9883307218551636 0 -2.319237947463989 -0.7327548265457153 -1.379185557365417 0 1.595122814178467 1.016527652740479 64.46683502197266 0 0 -5.020004272460938 3 2 1 1 3.454822063446045 0.792835533618927 0.6326407790184021 4 7 1 -1.72969913482666 -21.54568481445312 2.549392461776733 4.301783084869385 13.21517848968506 2.594311237335205 5.110084056854248 0.8544262051582336 21.791433950508 241.9399692864 -52.67792154240001 -980.4020840859524 -124.4605955147079 0.4389173525843152 1.33968696660914 -2.273649114254569 0.02285709084342365 -0.2886363945415714 0.6093873350331355 0.1572828759372643 0.4704955396276466 6.976833604429408 233.7755792064 197.4264378239999 0.5421486216979331 0.6670940170940171 0.6342592592592593 0.665954415954416 1.672845350206861 7.057554239057488 1.268758035740459 559.4818260808541 90.34664316870381 "MOL_08" 9 "mol_08" 1 999.9 999.9 2 0 -0.8417469263076782 0 -1.376710534095764 -1.646620273590088 -2.931574821472168 0 0 2.3370680809021 66.30316925048828 0 0 0 3 1 2 2 3.511085033416748 0.7560710310935974 0.7368424534797668 3 6 0 -1.686099290847778 -5.349666118621826 2.081896543502808 3.029585838317871 14.15433692932129 1.645841360092163 3.957498550415039 0.4707260131835938 10.95423002043779 251.7329120275199 -60.28255138751996 -968.5956017259369 -124.1092169214054 0.4319891395892727 0.7981913106550564 -2.185541877282418 0.03399122659152349 -0.2800403909073376 0.1881621770834139 0.1662470335550705 0.6816914567997217 8.229481299934282 248.35154511552 194.831727552 0.5603811344699273 0.6230769230769231 0.6512820512820513 0.6833333333333333 1.994936018554826 6.49279045321488 1.289422578943539 627.0911268824054 93.53312045640962 "MOL_09" 7.639999866485596 "mol_09" 1 999.9 999.9 3 1.749992370605469 2.210061073303223 0 -0.9554471969604492 -0.1326854228973389 -1.15072762966156 0 0 1.399027705192566 33.08366394042969 0 4.018337249755859 0 4 2 1 1 3.378783226013184 0.8446958065032959 0.4285717010498047 4 4 1 -0.03559863567352295 -3.370026826858521 2.555790185928345 2.75 10.71517753601074 1.033651232719421 3.957463979721069 0.4875154793262482 11.8153494848672 152.05274633472 95.20524803328001 -329.7282254168384 -60.90298880132218 0.6192119799554288 0.7235566978217804 -0.8257434419033459 0.02877256883335848 -0.1525202870680191 0.1936995576362152 0.2939112363907594 0.6081857554129821 13.1004466490506 99.81648348671999 299.4942572159999 0.2499719474388786 0.6600353669319187 0.6844827586206896 0.7111111111111111 1.919290833106339 5.996191168636431 1.132712320453804 396.0250159957799 67.73870407477187 "MOL_12" 7.309999942779541 "mol_12" 1 999.9 999.9 4 0 3.618518829345703 0 -0.6736841201782227 -0.0481947660446167 -1.128807902336121 0 0 1.460694432258606 33.54441833496094 0 4.282611846923828 0 5 3 1 1 2.923231601715088 0.7010273933410645 0.9836589694023132 3 4 1 0.03780007362365723 -3.594556570053101 1.950161218643188 2.097814798355103 10.99963569641113 1.169734001159668 4.92317533493042 0.7174702286720276 12.18569982245531 158.50405712064 103.0786279353599 -347.3774568246484 -61.2158141538244 0.6226873138167464 0.7419940793430536 -0.8269184002921514 0.02837605737578219 -0.1457218426762064 0.1904218531192696 0.2908149964295657 0.5519024172507618 12.83779973328769 100.49102019264 319.5957219839999 0.2392149289738477 0.663067926225821 0.6735778841041999 0.6938616938616938 1.704955823701546 6.590290418601253 1.148956300787109 418.8515728814181 81.49992190956164 "MOL_14" 7.300000190734863 "mol_14" 1 999.9 999.9 5 1.549511194229126 1.819724559783936 9.460142135620117 -2.297214031219482 -0.7615487575531006 -0.2789688110351562 0 2.616167545318604 1.268848657608032 46.71355056762695 0 4.298672676086426 0 4 3 2 2 3.720175266265869 0.7509139776229858 0.864787220954895 8 5 2 0.8378028869628906 -11.89640331268311 1.833314299583435 5.761904716491699 17.68987083435059 1.709179878234863 6.567836284637451 0.8783668279647827 20.91281298313237 233.65576863552 127.2288711724799 -726.6797257102832 -70.41347064802679 0.6069976652264558 1.280791774017622 -1.222254560649121 0.03331712768908125 -0.1184334481694291 0.1161000618244058 0.2049328172007694 0.3645356998531856 9.178344924936654 129.13096671552 465.4094417279999 0.2171946008742771 0.6869409660107334 0.6495914519170333 0.7214137214137214 2.38499766892653 7.207780208483397 1.129112231708187 1622.262672650341 139.2673828051921 "MOL_15" 8.539999961853027 "mol_15" 1 999.9 999.9 6 1.529890775680542 2.020579814910889 9.179549217224121 -2.77074670791626 -1.051575660705566 -1.786347508430481 0 2.550538063049316 1.229302525520325 69.49980163574219 5.075153350830078 0 0 7 3 2 3 3.824532747268677 0.7236029505729675 1.129663586616516 13 7 3 -1.346696138381958 -24.02922821044922 1.651383280754089 9.407999992370605 22.80275726318359 2.026450634002686 7.546083927154541 0.7755393981933594 28.10627294575347 291.30225121536 160.07982084864 -1296.02237000154 -112.6783137019597 0.6077711053208987 2.096241514062343 -1.74505146988816 0.04016529639338093 -0.1517176412239631 0.1041476236815252 0.1432548548151123 1.006175224800391 6.446666766238699 236.40065492736 506.2836683519999 0.3183057020559168 0.5107078039927405 0.61889338731444 0.6759504862953138 2.466869626391729 7.649320051243185 1.126734571890587 3088.8525714608 456.9977641330768 "MOL_16" 8.520000457763672 "mol_16" 1 999.9 999.9 7 1.800453424453735 2.36889386177063 9.518001556396484 -1.676054716110229 -0.3424438238143921 -1.504260063171387 0 0 1.284756660461426 57.68862152099609 0 0 0 6 3 1 3 3.873140573501587 0.7678108811378479 0.8272991180419922 7 5 2 -0.6977954506874084 -11.59906768798828 1.976176500320435 7.16495418548584 19.10408401489258 1.843274235725403 6.866817951202393 0.787157416343689 26.80995521693546 226.16349245952 142.43641429248 -828.1415727631754 -95.13202856958222 0.6197420810370211 1.649563995380619 -1.392388257012866 0.03162800451125398 -0.1599493659086943 0.09805232327798576 0.1741505001572439 0 8.508757594326303 166.87773053952 427.8856686719998 0.28057834554169 0.5664967562557924 0.5597775718257646 0.6420118343195266 2.147399843048429 7.683344482246065 1.099932694144364 1292.444833589695 226.1074672021063 "MOL_18" 8.920000076293945 "mol_18" 1 999.9 999.9 8 1.588739633560181 2.22179651260376 9.473152160644531 -2.489946365356445 -0.3771659135818481 -1.48173999786377 0 0 1.277812242507935 57.50435256958008 0 0 0 5 3 1 3 3.703465461730957 0.7406930923461914 0.9403907060623169 8 5 2 -1.047295808792114 -13.87277030944824 1.880718111991882 6.282314777374268 18.39697647094727 1.737775444984436 6.439621925354004 0.7338727712631226 19.7879803565547 240.5799706464 108.9298152095999 -867.2063760097899 -101.1636248121372 0.5922993612490857 1.542732064670729 -1.469617742815813 0.03288962080617466 -0.17143769010965 0.1000766670739198 0.1768133330390171 0.2658825169840653 7.881065265701032 181.2326333664 408.8571231359999 0.3071272316954089 0.5780622489959839 0.6641952425084955 0.6233974358974359 2.148933968129879 7.670980243549309 1.109670113668821 1415.70230996945 216.648885293338 "MOL_19" 8.920000076293945 "mol_19" 1 999.9 999.9 9 0 4.961685180664062 9.541678428649902 -2.467545032501221 -0.3271081447601318 -1.453433871269226 3.796634912490845 0 1.337530136108398 59.22727203369141 0 0 0 9 3 1 3 3.702471256256104 0.7161557078361511 1.15550971031189 12 5 5 -2.131296873092651 -25.8609447479248 2.012573003768921 8.215277671813965 21.22540664672852 1.668739795684814 7.60677433013916 0.6850572228431702 45.33502054206469 226.1599135488 250.7339611391999 -827.7977548068 -96.38334860630046 0.6783177655354221 2.482800430784576 -1.177431611431677 0.05271238859972762 -0.137092424817199 0.07129571192843186 0.1741283124025754 0 7.612128948504028 236.0592208128 466.9945674239999 0.3357626752923369 0.4796428571428571 0.5741477272727272 0.6207792207792208 1.8126247348984 8.776404189772611 1.071188899786562 1601.094367962492 540.9862292170355 "MOL_20" 8.960000038146973 "mol_20" 1 999.9 999.9 10 1.598063111305237 2.149024248123169 13.81993579864502 -2.557658672332764 -0.3813790082931519 -1.461569547653198 0 0 1.285260796546936 58.42058563232422 0 0 0 5 3 1 3 3.9523024559021 0.7451858520507812 0.9056785106658936 8 5 2 -0.1388945579528809 -16.03547096252441 1.613667845726013 6.035714149475098 20.96589279174805 2.003067493438721 7.59229564666748 0.8735858201980591 20.32049648342782 273.48200273856 99.20550260543996 -1020.36464820217 -103.0334235819736 0.5767643020635731 1.575150334182964 -1.579097489805725 0.03210459941623492 -0.1594526239526752 0.09544615506332352 0.1708249702554478 0.3227384706087433 7.833786031937637 179.24832843456 466.9211796479998 0.2774014034900232 0.5928571428571429 0.6386904761904761 0.5945454545454546 2.088612595351928 7.978884966701665 1.114300544339912 1751.986897405304 303.6515603486679 "MOL_21" 8.550000190734863 "mol_21" 1 999.9 999.9 11 1.559015035629272 1.961266398429871 6.439711093902588 -2.623910427093506 -0.4096451997756958 -1.573897123336792 0 0 1.252789258956909 57.55457305908203 0 0 0 5 3 1 4 3.748328685760498 0.7430681586265564 0.9521110057830811 9 6 3 -1.314696073532104 -23.07550239562988 1.880295038223267 6.542222023010254 19.26721954345703 2.026450634002686 6.62047004699707 0.8084083795547485 21.95023537271742 255.3647423712 94.04853353279992 -979.9828613499685 -110.1109278248329 0.5777545898584594 1.639425458312768 -1.620400926847236 0.03943650085599632 -0.182068336641706 0.09186155751377771 0.1660811946716717 0.2662436837673196 7.402703812637313 238.5154619232 366.2625563519999 0.3943851375475509 0.5676317038443285 0.6493738819320215 0.6248037676609105 2.235715198975431 7.672852890639132 1.133897213160371 1667.533058737798 228.0554048439932 "MOL_22" 9.220000267028809 "mol_22" 1 999.9 999.9 12 0 3.229626178741455 9.549470901489258 -2.557099103927612 -0.3030917644500732 -1.427157521247864 0 0 1.400497436523438 58.93092346191406 0 0 0 6 4 1 3 3.630275249481201 0.707754909992218 1.124612212181091 6 6 2 -0.5665962696075439 -14.04732131958008 1.61913526058197 5.538461685180664 19.38854026794434 1.810434818267822 8.258791923522949 0.891912579536438 18.94176501075266 269.40634473984 79.26224630015992 -1004.133135022883 -107.8381610140377 0.5641202560658386 1.538472546948481 -1.62461390503717 0.02983315383179334 -0.1744742502427731 0.09602816397774264 0.1709896854341428 0.06957995492023911 7.401638344004013 172.92579811584 445.1491376639999 0.2797812823418497 0.6060240963855422 0.6178560395427866 0.6666666666666666 2.122877000480819 7.79890506641101 1.165459348536019 1566.909931310765 269.5269657627941 "MOL_24" 8 "mol_24" 1 999.9 999.9 13 0 -0.01536977291107178 17.58156585693359 -1.849857330322266 -1.155281543731689 -0.1401466131210327 0 2.767520666122437 1.064122796058655 73.32102203369141 0 0 -4.268020629882812 6 2 2 3 3.890319585800171 0.7125869393348694 1.109680414199829 10 6 1 3.739103555679321 -12.44179153442383 1.655052661895752 8.322704315185547 23.13962554931641 2.858925104141235 10.25601387023926 1.555739760398865 24.45579813034571 251.22641573568 193.01643316032 -1228.503559736635 -87.11480168832495 0.6387670476441122 1.846052987375964 -1.766438320444325 0.0332796516085568 -0.1252604624223917 0.2319231206247011 0.1712331129001359 0 4.660130203880188 147.61167250368 547.8575921279999 0.2122475859258209 0.5488297013720742 0.6879699248120301 0.7060660124888493 2.189944335949749 7.599830954657681 1.152532591722152 1863.724166393167 379.0124624290819 "MOL_25" 8.109999656677246 "mol_25" 1 999.9 999.9 14 1.515403389930725 1.295586109161377 17.48215484619141 -4.125833988189697 -0.9421150684356689 -1.592503547668457 0 2.784025192260742 1.219832897186279 72.87614440917969 0 0 0 4 4 2 4 3.785560846328735 0.6853477954864502 1.301901936531067 11 6 3 -0.6180930137634277 -22.66189193725586 1.753629565238953 8.258064270019531 24.6645679473877 2.276226997375488 8.470340728759766 0.9644621610641479 25.45579733029894 284.63951828928 154.2648725587199 -1273.178978786502 -100.0011800555192 0.6066036702199994 2.10670565728859 -1.759643005363118 0.03611186283157957 -0.138210243763583 0.07505586554601283 0.1424897885467131 0.2537914203088086 6.320634329049769 185.68188289728 537.8620262400001 0.2566283546200788 0.6043478260869565 0.6691750278706801 0.6582750582750583 2.378374281657946 7.703726441503248 1.129473924668306 2440.939208374591 334.9028088105576 "MOL_26" 7.920000076293945 "mol_26" 1 999.9 999.9 15 0 1.436850070953369 17.92199897766113 -1.723219871520996 -1.017274498939514 0.05986678600311279 0 2.78434944152832 1.275164604187012 60.42893218994141 0 0 0 6 2 3 3 3.655336141586304 0.6736376285552979 1.298860192298889 10 5 1 1.524402379989624 -13.58003044128418 1.611250758171082 7.775206565856934 22.21697425842285 1.85006320476532 7.612304210662842 0.7328473329544067 27.7882789024647 249.47973891456 204.3691174694399 -868.2754975845055 -72.60813326965432 0.6452870811989994 1.600534403653459 -1.234523241893679 0.03564819790656735 -0.1032350081526722 0.1013376400955954 0.1831284340005419 0.4650382228592 8.162546995510889 149.48788880256 553.8407064959998 0.2125434538021351 0.5389863547758285 0.6804093567251462 0.6486611265004617 2.356866809541946 7.598094763472394 1.109081068076513 2407.653854311239 309.5864741933469 "MOL_29" 8.149999618530273 "mol_29" 1 999.9 999.9 16 1.430614590644836 1.444564580917358 9.186285972595215 -1.971145153045654 -0.5301057100296021 -0.4089384078979492 0 2.358065605163574 1.184717893600464 58.74044036865234 0 0 -3.962273359298706 5 2 1 2 3.97017502784729 0.8013762235641479 0.6147874593734741 7 6 1 2.917503595352173 -9.461820602416992 1.83392608165741 6.046401023864746 17.74227714538574 2.444881916046143 8.044365882873535 1.202795624732971 15.22136874987255 238.46497766784 121.0853617881599 -1071.788748017322 -107.3987159131892 0.6012393481579376 1.499811425424628 -1.792242969916054 0.02859889190549378 -0.1795919148521552 0.3519628309451895 0.1830351047984708 0 5.491222054020243 163.35032697984 434.6649901439998 0.273154085359343 0.6607954545454545 0.6425061425061425 0.7128378378378378 2.397583865656832 7.279416467854631 1.148932219733868 1630.895338931133 134.8808978084641 "MOL_30" 5.550000190734863 "mol_30" 1 999.9 999.9 17 0 0.224090576171875 0 0 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270.77480810688 267.8763252211199 -1294.520187925817 -107.0656267933934 0.6654730294078863 2.516020368736808 -1.599306522880901 0.04673784468120844 -0.1322735303042015 0.2527408681409016 0.171340203515577 0 3.341236745042113 231.2615226028799 578.1644188319999 0.2857105397350123 0.4829545454545455 0.5146321070234113 0.5767457180500659 2.259119122401158 9.136312193465407 1.113684342613677 3198.630488081638 475.7397038909164 "SQ29852_2W" 8.590000152587891 "SQ29852_2W" 1 999.9 999.9 56 3.75066065788269 4.27674674987793 9.817301750183105 -2.339239835739136 -0.5938912630081177 -0.1945773363113403 3.786572933197021 0 1.242657423019409 62.48562240600586 5.435983657836914 0 -4.288877487182617 10 2 1 2 4.219528198242188 0.7875851392745972 0.8679346442222595 15 8 3 4.217706203460693 -30.0764331817627 1.958222150802612 9.436385154724121 25.19202995300293 3.082952976226807 13.06233882904053 2.723237037658691 44.08568183761142 292.06307133696 263.64500219904 -1435.671319831512 -108.4839174496144 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284.5274988863999 490.7106943199997 0.3670194546395977 0.4763636363636364 0.5680487804878048 0.60679970436068 2.482290394712846 8.016589755313856 1.113811478844918 2874.844573163894 429.847809785501 "SQ29852_2X" 9.199999809265137 "SQ29852_2X" 1 999.9 999.9 59 0 6.274021625518799 9.83746337890625 -2.278832197189331 -0.5661135911941528 -0.1616972684860229 3.793517589569092 0 1.282657146453857 62.56684875488281 5.451608657836914 0 -4.276531219482422 12 2 1 2 4.057475566864014 0.7524548768997192 1.029987215995789 13 8 3 4.036303997039795 -35.37471771240234 1.54659366607666 8.531040191650391 24.60624504089355 3.082952976226807 13.92836475372314 2.723237037658691 45.82103787911331 281.67192774336 285.7791952646397 -1372.633356429812 -108.6085997163788 0.6682790232886525 2.588353905014807 -1.616530554923949 0.04539834510201207 -0.1279067852654274 0.246713741103698 0.1680927053186372 0 3.241887608795563 228.5798930553599 620.5431576959999 0.2691952513279405 0.4595931830676196 0.4641744548286604 0.5562283737024222 2.103290074544868 10.14748553754298 1.150402545208213 3603.594984794945 562.1378137289403 "SQ29852_2E" 8.970000267028809 "SQ29852_2E" 1 999.9 999.9 60 0 2.943960905075073 17.97521209716797 -1.297626376152039 -0.7131272554397583 0.01124203205108643 3.760258436203003 0 0.9996018409729004 61.08245086669922 5.357687950134277 0 -4.314108848571777 9 1 1 3 3.968339920043945 0.7313207387924194 1.076054215431213 15 6 3 4.178903579711914 -30.94185829162598 1.976879954338074 11.52000045776367 24.10624504089355 2.481345176696777 9.732387542724609 1.032035946846008 45.18535317216358 265.82607684864 270.3621049113599 -1282.46494057163 -92.98517275159298 0.6685519315955758 2.556844299760716 -1.599055037745203 0.04957324035838183 -0.115939550642038 0.2498561902256008 0.1697899301806824 0 3.056312755474796 212.3040199526399 589.7102386559999 0.2647135230749535 0.4331484049930652 0.5052588996763754 0.5366071428571428 2.159934291987832 9.504550033434439 1.107437446245157 2879.330580262657 547.917154755401 "SQ29852_2K" 9.529999732971191 "SQ29852_2K" 1 999.9 999.9 61 0 7.696429252624512 9.836093902587891 -1.421032190322876 -0.5597015619277954 -0.2060812711715698 3.786110401153564 0 1.276546239852905 61.39947509765625 5.427020072937012 0 -4.262642860412598 14 2 1 2 3.978901386260986 0.7476428151130676 1.065492749214172 15 6 3 4.460603713989258 -28.43183326721191 1.925444841384888 11.52000045776367 24.10624313354492 2.481345176696777 10.73042964935303 1.098829984664917 52.89611589669055 224.8031947392 356.2912687487999 -1082.229075208787 -93.6120947675235 0.7210524283769255 2.750178982709956 -1.342886487087525 0.04742752065736466 -0.1161587874240134 0.2505330650895993 0.1701543790949407 0 3.354575231794943 224.8283275392 581.0693306879998 0.2789787577169211 0.4389242183359831 0.5276688453159042 0.5597597597597598 2.294808591822112 8.842495216272491 1.071971201838577 2873.235073593728 531.8472072251234 "SQ29852_2I" 9.529999732971191 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4.44444465637207 8.853370666503906 0.7886751294136047 2.461199522018433 0.222343385219574 11.49899369047811 205.37044340736 -39.5650892313601 -459.8332531760148 -76.64853693036073 0.4467030319743915 0.5534842669956495 -1.238855701718385 0.03536175037506235 -0.2065019794647218 0.185496541742726 0.2846410005849076 0.5824295922150461 11.16233687657301 114.17406798336 257.0017295999999 0.307601057845692 0.563276576161988 0.7035040431266847 0.7029616724738676 1.893542327297085 5.557752326321662 1.269679559046485 305.9645998203154 79.5266251780122 "THIOL_7A" 5.099999904632568 "THIOL_7A" 1 999.9 999.9 66 1.544941067695618 0.008502960205078125 0 -1.581326961517334 -0.4429787397384644 -1.340432286262512 0 2.211805582046509 0 31.48192024230957 0 7.562014102935791 0 1 2 1 1 3.251628875732422 0.8787142038345337 0.3333336114883423 6 5 3 -0.4970998466014862 -8.440986633300781 3.811203479766846 4.591836929321289 9.723613739013672 1.069035649299622 3.378502368927002 0.5963984727859497 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