Title nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb XLogP WPATH WPOL Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5 MW VAdjMat VABC TopoPSA LipinskiFailures nRotB topoShape geomShape PetitjeanNumber MOMI-X MOMI-Y MOMI-Z MOMI-XY MOMI-XZ MOMI-YZ MOMI-R MDEC-11 MDEC-12 MDEC-13 MDEC-14 MDEC-22 MDEC-23 MDEC-24 MDEC-33 MDEC-34 MDEC-44 MDEO-11 MDEO-12 MDEO-22 MDEN-11 MDEN-12 MDEN-13 MDEN-22 MDEN-23 MDEN-33 MLogP nAtomLAC LOBMAX LOBMIN nAtomP nAtomLC khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio nHBDon nHBAcc GRAV-1 GRAV-2 GRAV-3 GRAVH-1 GRAVH-2 GRAVH-3 GRAV-4 GRAV-5 GRAV-6 fragC FMF ECCEN PPSA-1 PPSA-2 PPSA-3 PNSA-1 PNSA-2 PNSA-3 DPSA-1 DPSA-2 DPSA-3 FPSA-1 FPSA-2 FPSA-3 FNSA-1 FNSA-2 FNSA-3 WPSA-1 WPSA-2 WPSA-3 WNSA-1 WNSA-2 WNSA-3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA SP-0 SP-1 SP-2 SP-3 SP-4 SP-5 SP-6 SP-7 VP-0 VP-1 VP-2 VP-3 VP-4 VP-5 VP-6 VP-7 SPC-4 SPC-5 SPC-6 VPC-4 VPC-5 VPC-6 SC-3 SC-4 SC-5 SC-6 VC-3 VC-4 VC-5 VC-6 SCH-3 SCH-4 SCH-5 SCH-6 SCH-7 VCH-3 VCH-4 VCH-5 VCH-6 VCH-7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 bpol nB BCUTw-1l BCUTw-1h BCUTc-1l BCUTc-1h BCUTp-1l BCUTp-1h nBase ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nAtom nAromBond naAromAtom apol ALogP ALogp2 AMR nAcid HMDB00001_1 1 1 1 1 0 0 1 0 0 0 0 0.290886888 78 1.292 480 17 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 30.72404306 1.920252691 17.236803 5.341237717 8.698352667 241.1246535 5 236.4300483 70.14 0 5 0.8 NA 0.444444444 NA NA NA NA NA NA NA 1.414213562 2.32835076 2.831356657 0 1.310370697 4.196420878 0 1.650963624 0 0 0 0.5 0 0 0.25 0.2 0 0.5 0 1.9 3 NA NA 5 10 0 0 0 0 0 0 4 0 1 0 0 2 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.0625 5.557655955 5.26446281 0.6 1 4 NA NA NA NA NA NA NA NA NA 985.06 0.3125 224 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 12.34493498 7.276675565 7.739303995 4.414287086 3.464235608 2.070399744 0.954069329 0.735890195 11.22743163 8.638523072 9.303431731 2.710487808 2.013403138 1.203965062 0.460312627 0.322657414 2.421874823 3.50562698 4.068572133 1.495112866 2.093405751 2.186078056 2.524863972 0.353553391 0.166666667 0 3.743439251 0.612372436 0.019641855 0 0 0 0.11785113 0.201184464 0.131445856 0 0 0.033333333 0.056903559 0.037178502 0 0 2 1 0 0 2 0 0 40.764933 16 11.98843716 27.97692754 -0.319362429 0.278103678 4.566512196 8.600054919 1 734.4237101 812.3445568 1055.884748 807.4568612 757.9650974 23.09679103 23.79125185 27.96417559 22.88909778 22.58429202 0.461470753 -0.25384468 0.019845712 0.005936675 -0.085761477 35 5 5 40.553067 0.4685 0.21949225 60.2626 0 HMDB00001_2 1 1 1 1 0 0 1 0 0 0 0 0.179298922 100 3.298 829 22 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 38.35944087 1.917972043 21.00380838 5.404231243 9.162061034 313.1641804 5.321928095 323.8268463 56.15 0 7 0.8 NA 0.444444444 NA NA NA NA NA NA NA 4.061557785 3.957171909 5.126315208 0 1.310370697 4.196420878 0 1.650963624 0 0 0 0.5 0 0 0 0 0.25 0.632455532 0 2.12 3 NA NA 5 14 0 0 0 0 0 0 7 0 1 0 0 2 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 1 1 0 0 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 18.05 6.84 7.555555556 0.692307692 1 4 NA NA NA NA NA NA NA NA NA 1829.07 0.25 282 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 15.55204176 8.961126977 10.28688408 5.053145959 4.403170627 2.917216081 1.565268696 1.371972959 15.65008136 13.84386487 16.43253722 4.498197792 3.881500026 2.433836054 1.797172126 1.829170474 2.89083615 4.802169902 5.951486961 2.922736324 4.757544352 5.048131728 4.01648855 0.707106781 0.11785113 0 7.477650194 1.362372436 0.017010345 0 0 0 0.11785113 0.201184464 0.131445856 0 0 0.033333333 0.056903559 0.037178502 0 0 2 1 0 0 2 0 0 65.310589 20 11.98837725 27.97792893 -0.315701929 0.278309586 4.826472577 9.639915297 0 979.7718632 1101.581731 1473.894949 1218.841296 1315.53049 31.56470309 33.53327129 36.80107809 30.56581118 37.15246112 0.489387827 -0.282669242 -0.006218654 0.085395111 -0.088281385 47 5 5 56.547411 2.9522 8.71548484 76.679 0 HMDB00001_3 1 1 1 1 0 0 1 0 0 0 0 0.122947934 124 5.153 1234 33 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 45.80842523 1.908684384 24.65598181 5.419135579 9.530842255 385.2037072 5.584962501 411.2236443 47.36 1 8 0.8 NA 0.444444444 NA NA NA NA NA NA NA 8.92333371 5.587354958 7.42363034 0 1.310370697 4.196420878 0 1.650963624 0 0 0 0.5 0 0 0 0 0 0.707106781 0.2 2.34 3 NA NA 5 18 0 0 0 0 0 0 10 0 1 0 0 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 1 0 0 0 0 0 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 22.04166667 7.709141274 7.038781163 0.75 0 4 NA NA NA NA NA NA NA NA NA 2929.08 0.208333333 340 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 18.92228525 10.6100089 12.63559643 6.368342603 6.321653388 3.484829583 1.965079994 1.783749257 20.09729496 18.90502942 24.01848605 11.9494447 14.41440848 3.409258388 2.852637953 3.018007965 4.703825119 10.0593933 12.63185236 14.2758657 36.86606551 41.67100172 5.240628616 0.93090366 0.630245736 0.166666667 11.32274508 1.954013222 3.706295486 1.161895004 0 0 0.11785113 0.201184464 0.131445856 0 0 0.033333333 0.056903559 0.037178502 0 0 2 1 0 0 2 0 0 89.856245 24 11.98833133 27.97893069 -0.315679722 0.278518267 5.086417928 10.6797905 0 1310.25844 1517.384737 2161.922224 2095.492663 2352.863463 40.03261514 43.27529073 51.10589264 52.27266478 60.72063022 0.513670664 -0.302429785 -0.031813027 0.136633429 -0.076816832 59 5 5 72.541755 5.54 30.6916 93.6155 0 HMDB00002_1 0 0 0 0 0 0 0 0 0 0 0 0.260395414 36 1.022 104 6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 16.43623173 1.82624797 8.445384646 0 5.251222039 146.1239252 4 169.834731 38.05 0 4 1 NA 0.5 NA NA NA NA NA NA NA 1.5 2.298928297 0 0 2.381101578 0 0 0 0 0 0 0 0 0 0.25 0 0 0 0 1.79 3 NA NA 0 9 0 0 0 0 0 0 3 0 3 0 0 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 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 9 3.92 8 1 2 2 NA NA NA NA NA NA NA NA NA 604.03 0 76 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 7.328427125 4.060660172 4.017766953 1.530330086 0.905330086 0.5 0.375 0 7.698670613 7.011801681 8.172558611 2.346891098 1.492227116 0.948588238 0.459279327 0 0.75 0.780330086 0.551776695 1.590990258 1.655330086 1.170495129 1.560660172 0.353553391 0 0 3.75 0.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 34.157726 8 11.99355088 27.97692705 -0.364015011 0.027905159 4.709279787 7.578943638 1 335.9186089 331.611535 356.3936261 232.2107673 183.0048856 14.18787266 14.0743833 12.16926637 7.670720566 6.698337001 0.093593856 -0.036161275 -0.010900773 -0.029059313 0.038040626 27 0 0 30.142274 0.7191 0.51710481 37.1966 0 HMDB00002_2 0 0 0 0 0 0 0 0 0 0 0 0.134119623 60 2.877 244 16 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 23.87361322 1.836431786 12.09191384 0 5.643751282 218.1634521 4.584962501 257.231529 29.26 0 5 1 NA 0.5 NA NA NA NA NA NA NA 4.948154665 4.597856594 0 0 2.381101578 0 0 0 0 0 0 0 0 0 0 0.25 0 0 0 2.01 3 NA NA 0 13 0 0 0 0 0 0 6 0 3 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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 13 4.481481481 4.6875 1 1 2 NA NA NA NA NA NA NA NA NA 1288.04 0 118 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 10.69867061 5.692705341 6.426865191 2.937122946 2.5733118 0.816496581 0.612372436 0 12.14588421 12.06611684 15.84567157 9.916491855 11.63416523 1.696886226 0.821583836 0 2.775311495 5.563627432 5.693458343 13.65562357 32.86381654 35.35315386 2.83411288 0.577350269 0.612372436 0.204124145 7.736434833 1.341640786 4.269074841 1.423024947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 58.703382 12 11.99833237 27.97838217 -0.330247007 0.094244445 4.847834765 8.747396262 1 601.4013117 651.1640911 856.8844174 787.7275501 695.4166539 22.65578471 23.81640274 26.47408092 27.03921747 21.0366937 0.120559494 -0.046654471 -0.028551957 -0.025136058 0.053125026 39 0 0 46.136618 3.3069 10.93558761 54.1331 0 HMDB00002_3 0 0 0 0 0 0 0 0 0 0 0 0.110284283 58 3.028 308 10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 24.0363766 1.848952046 12.16233428 0 5.753252388 218.1634521 4.584962501 257.231529 24.06 0 6 1 NA 0.5 NA NA NA NA NA NA NA 3.264564612 4.597856594 0 0 2.381101578 0 0 0 0 0 0 0 0 0 0 0 0.25 0 0 2.01 3 NA NA 0 13 0 0 0 0 0 0 6 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 13 5.024221453 12 1 2 2 NA NA NA NA NA NA NA NA NA 1288.04 0 156 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 10.53553391 5.707106781 6.681980515 2.353553391 1.487436867 0.926776695 0.57452426 0.265165043 12.12132034 12.20710678 15.41421356 4.285533906 2.868718434 1.856155301 0.994368911 1.193242693 1.5 1.560660172 1.103553391 3.181980515 3.310660172 2.340990258 3.121320344 0.707106781 0 0 7.5 1.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 58.703382 12 11.99833237 27.97838217 -0.313902354 0.092272937 5.219242699 7.649147361 0 528.8575908 545.4416373 636.9721091 433.2677237 383.5847736 22.65578471 23.81640274 21.00616887 13.00907727 12.0366937 0.126447936 -0.052207442 -0.02254259 -0.025239292 0.064737245 39 0 0 46.136618 3.2028 10.25792784 53.613 0 HMDB00002_4 0 0 0 0 0 0 0 0 0 0 0 0.052618343 82 4.883 568 20 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 31.47702007 1.851589416 15.80651499 0 6.137518177 290.202979 5 344.628327 15.27 0 7 1 NA 0.5 NA NA NA NA NA NA NA 7.568067737 6.896784892 0 0 2.381101578 0 0 0 0 0 0 0 0 0 0 0 0 0.25 0 2.23 3 NA NA 0 17 0 0 0 0 0 0 9 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 17 5.76 7.84 1 1 2 NA NA NA NA NA NA NA NA NA 2228.05 0 214 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 13.90577739 7.33915195 9.091078753 3.76034625 3.168855308 1.203878787 0.721687836 0.433012702 16.56853394 17.26142194 23.08732652 11.85513466 13.01210012 2.574276313 1.423024947 2.134537421 3.525311495 6.343957518 6.230288394 15.24661383 34.51914663 36.49613115 4.394773052 0.93090366 0.612372436 0.204124145 11.48643483 2.091640786 4.269074841 1.423024947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 83.249038 16 11.99831428 27.9792368 -0.31300403 0.09432318 5.256210937 8.877377634 0 801.5432401 875.0456099 1156.073263 1017.709363 942.1698097 31.12369677 33.55842218 35.31098342 32.37757417 26.3750504 0.153423039 -0.062630572 -0.039595817 -0.018660978 0.083430054 51 0 0 62.130962 5.7906 33.53104836 70.5495 0 HMDB00002_5 0 0 0 0 0 0 0 0 0 0 0 0.017888569 106 6.738 948 30 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 38.91843534 1.853258826 19.44978375 0 6.519235002 362.2425058 5.321928095 432.025125 6.48 1 8 1 NA 0.5 NA NA NA NA NA NA NA 12.82385182 9.195713189 0 0 2.381101578 0 0 0 0 0 0 0 0 0 0 0 0 0 0.25 2.45 3 NA NA 0 21 0 0 0 0 0 0 12 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21 6.629935721 7.2 1 0 2 NA NA NA NA NA NA NA NA NA 3424.06 0 272 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 17.27602088 8.971197119 11.50017699 5.16713911 4.85622644 1.460447132 0.824957911 0.707106781 21.01574753 22.31573711 30.76043948 19.42473542 23.15646695 3.270313963 1.909188309 3.818376618 5.550622989 11.12725486 11.34378018 27.31124714 65.72763309 70.61371386 5.66822576 1.154700538 1.224744871 0.40824829 15.47286967 2.683281573 8.538149682 2.846049894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 107.794694 20 11.99830316 27.98016069 -0.29686654 0.094410125 5.77239146 9.008393834 0 1081.919706 1215.676739 1696.681828 1637.329768 1554.474487 39.59160883 43.30044161 49.61579798 51.74607106 40.7134071 0.180406042 -0.072996823 -0.056193802 -0.010230467 0.10438972 63 0 0 78.125306 8.3784 70.19758656 87.486 0 HMDB00005_1 0 0 0 0 0 0 0 0 0 0 0 0.249150892 48 1.764 164 11 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 20.08692842 1.826084402 10.91833111 7.727685778 0 174.071221 4.321928095 186.2349579 43.37 0 4 1 NA 0.5 NA NA NA NA NA NA NA 1.732050808 1.196279025 2.518419732 0 0 1.414213562 0 1 0 0 0.333333333 0.816496581 0 0 0 0 0 0 0 1.79 4 NA NA 5 11 0 0 0 0 0 0 4 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 4.132653061 5.289256198 0.714285714 0 3 NA NA NA NA NA NA NA NA NA 466.04 0 92 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 9.068914101 4.865190624 5.127600376 2.549702783 1.569479217 0.686886724 0.25 0 8.431851653 7.035405043 7.707490729 1.745436926 1.14937007 0.620512702 0.324759526 0 1.77066368 2.377156753 2.549302114 1.15862613 1.530257758 1.438022907 2.032064693 0.353553391 0.166666667 0 3.450952757 0.612372436 0.012028131 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 33.616898 10 11.99835247 27.97768447 -0.310753777 0.32845122 4.164982622 7.096298348 0 350.1698939 362.2965677 434.7154256 337.5640997 288.9926175 17.79131916 17.12625223 18.43746958 16.9984769 15.11372279 0.42680611 -0.179729994 -0.134730627 0.148904384 -0.029394533 25 0 0 29.441102 1.8854 3.55473316 39.4241 0 HMDB00005_2 0 0 0 0 0 0 0 0 0 0 0 0.235797764 56 2.602 264 14 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 24.09223409 1.853248776 14.13336873 8.068464094 2.865629855 203.0977701 4.584962501 214.5277027 47.89 0 5 0.75 NA 0.428571429 NA NA NA NA NA NA NA 2.253301022 1.442699906 3.093943486 0 0 1.414213562 0 1 0 0 0 0.707106781 0.25 0 0 0 0 0 0 1.79 4 NA NA 6 13 0 0 0 0 0 0 5 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 5.671875 6.12244898 0.75 0 2 NA NA NA NA NA NA NA NA NA 685.05 0 129 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 10.48312766 5.903195427 5.699071282 2.922928907 2.394394174 1.130900841 0.48570226 0.176776695 9.879065248 7.645710172 8.00486965 1.968647363 1.36734618 0.768177033 0.436562925 0.083852549 1.632592493 2.755117912 2.792153244 1.205036861 1.641044659 1.585756097 1.963029099 0.353553391 0.11785113 0 3.457840915 0.612372436 0.013176157 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 37.854519 12 11.99834123 27.97768461 -0.311984211 0.309120548 4.383725504 8.049069599 0 470.5628353 492.3030437 593.9988326 526.762952 492.3758902 20.15129946 19.84589576 20.6039234 20.05473594 21.60679597 0.41434737 -0.182342382 -0.090317657 0.009006691 0.185532391 30 0 0 34.301481 1.9918 3.96726724 47.997 0 HMDB00008_1 0 0 0 0 0 0 0 0 0 0 0 0.143193148 70 3.839 382 16 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 27.69615376 1.846410251 14.66659396 8.255346983 0 248.1263979 4.807354922 276.2682146 35.53 0 6 0.75 NA 0.428571429 NA NA NA NA NA NA NA 4.602656116 1.938714043 4.246582397 0 0 1.414213562 0 1 0 0 0 0.816496581 0.333333333 0 0 0 0 0 0 2.01 4 NA NA 3 15 0 0 0 0 0 0 7 0 1 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 1 2 0 0 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 15 5.365079365 7.875 0.9 0 3 NA NA NA NA NA NA NA NA NA 1234.05 0 155 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 12.27602088 6.549642036 7.675180464 3.138024093 2.667049543 1.661566092 0.5 0.375 13.00920192 12.27272563 14.54990005 3.341454739 2.943833189 2.007772228 1.024519053 0.974278579 2.210447132 3.74999586 4.776927455 2.38142487 3.927017914 4.537086282 3.523689271 0.707106781 0.11785113 0 6.80568047 1.224744871 0.013888889 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 59.986968 14 11.99832519 27.9783825 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