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bhumika-tewari-282006
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ayurvedic-affinity-training-data

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Tabular Regression
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csv
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< 1K
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drug-discovery
cheminformatics
binding-affinity
pdbbind
molecular-docking
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ayurvedic-affinity-training-data / training_data_real.csv
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bhumika-tewari-282006
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pdb_code,smiles,pkd,vina_affinity,ligand_efficiency,intermolecular_energy,torsional_energy,desolvation_energy,num_hbonds,num_hydrophobic_contacts,num_vdw_contacts,electrostatic_score,pocket_occupancy,molecular_weight,logp,hbd,hba,tpsa,rotatable_bonds,heavy_atom_count,ring_count,aromatic_ring_count,fraction_csp3,num_aliphatic_rings,num_heterocycles,formal_charge,num_radical_electrons,bertz_ct,balaban_j,bcut2d_mwhi,qed_score,phytochemical_class_flavonoid,phytochemical_class_alkaloid,phytochemical_class_terpenoid,phytochemical_class_phenolic,phytochemical_class_saponin,phytochemical_class_tannin,is_privileged_scaffold,traditional_use_score,ayurvedic_dosha_vata,ayurvedic_dosha_pitta,ayurvedic_dosha_kapha
10gs,[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-],6.4,-5.96,-0.1806060606060606,-5.066,0.5,0.0,2,5,10,0.0,0.6,472.54300000000023,-1.8473999999999946,3,7,166.1,13,33,2,2,0.30434782608695654,0,0,-1,0,941.7276199640196,2.0624546721546633,32.16649299618126,0.30769810411626214,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.9917647058823529,0.0,1.0,0.0
1a30,CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-],4.3,-4.545,-0.1748076923076923,-3.86325,0.5,0.0,2,5,10,0.0,0.6,373.3620000000002,-5.967400000000005,3,8,206.23000000000002,12,26,0,0,0.6666666666666666,0,0,-2,0,549.0095863046084,5.023372841760859,16.37317061789037,0.2991433666572374,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.8545098039215686,0.0,1.0,0.0
1bcu,Nc1ccc2cc3ccc(N)cc3nc2c1,3.28,-5.277,-0.3298125,-4.48545,0.5,0.0,2,5,10,0.0,0.6,209.25199999999998,2.5524000000000004,2,3,64.93,0,16,3,3,0.0,0,1,0,0,632.1378427386805,2.4397721399992816,14.69402195163289,0.44144726269288276,1.0,1.0,1.0,0.0,0.0,1.0,1.0,0.5415686274509803,1.0,0.0,0.0
1e66,CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2,9.89,-10.702,-0.5096190476190476,-9.0967,0.5,0.0,2,5,10,0.0,0.6,298.8170000000001,4.856500000000003,1,2,38.91,1,21,4,2,0.3888888888888889,2,1,0,0,763.3926446304755,1.9173298453713374,35.4956913919777,0.7638693503355111,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.7090196078431372,0.0,0.0,1.0
1f8b,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O,5.4,-4.799,-0.23995000000000002,-4.07915,0.5,0.0,2,5,10,0.0,0.6,290.24799999999993,-4.4012999999999955,5,8,159.38,5,20,1,0,0.6363636363636364,1,1,-1,0,409.22730511444945,3.0364056786946874,16.53354562023929,0.33909972688266177,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.8792156862745097,0.0,0.0,1.0
1f8c,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH3+],7.4,-4.93,-0.2465,-4.190499999999999,0.5,0.0,2,5,10,0.0,0.6,290.27199999999993,-5.151699999999996,5,7,166.79000000000002,5,20,1,0,0.6363636363636364,1,1,0,0,411.57582066004625,3.0364056786946874,16.531541699557746,0.33715823811375384,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.6980392156862745,0.0,0.0,1.0
1f8d,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[NH3+])OC(C(=O)[O-])=C[C@@H]1O,3.4,-5.157,-0.25785,-4.38345,0.5,0.0,2,5,10,0.0,0.6,290.27199999999993,-5.1516999999999955,5,7,166.79,5,20,1,0,0.6363636363636364,1,1,0,0,411.57582066004625,3.0364056786946874,16.533006472974524,0.33715823811375384,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.4372549019607843,1.0,0.0,0.0
1gpk,C/C=C1\[C@@H]2C=C(C)C[C@@]1([NH3+])c1ccc(=O)[nH]c1C2,5.37,-8.978,-0.49877777777777776,-7.6312999999999995,0.5,0.0,2,5,10,0.0,0.6,243.32999999999998,1.2807,2,1,60.5,0,18,3,1,0.4,2,1,1,0,623.6259267782002,2.2816181365152883,16.137702201767063,0.662515320573729,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.912156862745098,0.0,1.0,0.0
1h23,O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCCCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21,8.35,-8.722,-0.24227777777777776,-7.4136999999999995,0.5,0.0,2,5,10,0.0,0.6,496.7400000000004,3.546000000000002,4,2,98.94,15,36,4,2,0.6666666666666666,2,2,2,0,960.2297927173389,0.9530888794212777,16.139519884274232,0.28366323307491886,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8599999999999999,1.0,0.0,0.0
1hfs,CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1,8.7,-10.709,-0.20594230769230767,-9.102649999999999,0.5,0.0,2,5,10,0.0,0.6,704.8630000000003,6.793600000000007,2,5,118.64000000000001,18,52,5,4,0.3488372093023256,1,1,-1,0,1810.96603085771,1.2560297142080683,19.142152193233432,0.11064425113177463,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8984313725490196,1.0,0.0,0.0
1hnn,NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2,6.24,-6.231,-0.44507142857142856,-5.2963499999999994,0.5,0.0,2,5,10,0.0,0.6,213.28199999999993,-1.0464999999999993,2,2,76.77000000000001,1,14,2,1,0.3333333333333333,1,1,1,0,453.8798005285702,2.4888488312093147,32.23311557393663,0.6244747655918852,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.45372549019607844,0.0,1.0,0.0
1igj,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O,10.0,-7.01,-0.18945945945945947,-5.9585,0.5,0.0,2,5,10,0.0,0.6,520.6630000000005,2.4561000000000006,4,8,125.68,3,37,6,0,0.896551724137931,6,2,0,0,940.1911292439529,1.1829631165882455,16.69431297634348,0.33038369343292057,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8270588235294116,0.0,0.0,1.0
1kel,O=C([O-])CCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)CP(=O)([O-])[O-],7.28,-6.434,-0.2797391304347826,-5.4689,0.5,0.0,2,5,10,0.0,0.6,344.2600000000001,-2.228899999999996,1,7,150.9,10,23,1,1,0.46153846153846156,0,0,-2,0,584.4907604572613,2.653396741158425,31.190908135561134,0.21820876436749073,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.4729411764705882,0.0,1.0,0.0
1lbk,[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],3.18,-4.35,-0.21749999999999997,-3.6975,0.5,0.0,2,5,10,0.0,0.6,306.32000000000005,-5.592299999999996,4,7,166.1,9,20,0,0,0.6,0,0,-1,0,389.18921854622977,4.208861414299984,32.11686749179607,0.30981762311839534,1.0,1.0,1.0,1.0,0.0,0.0,1.0,0.34392156862745094,1.0,0.0,0.0
1lol,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1,6.39,-6.985,-0.2910416666666667,-5.93725,0.5,0.0,2,5,10,0.0,0.6,362.19100000000003,-4.1225999999999985,4,10,205.64999999999998,4,24,3,2,0.5,1,3,-2,0,912.9249444491256,1.9158866439214421,31.204462086257305,0.3863258078984472,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.9505882352941175,0.0,1.0,0.0
1loq,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,3.7,-6.525,-0.3107142857142857,-5.546250000000001,0.5,0.0,2,5,10,0.0,0.6,322.166,-3.9988999999999972,3,9,176.97,4,21,2,1,0.5555555555555556,1,2,-2,0,663.6724394790358,2.1765806554324647,31.2044617928726,0.4658768727043419,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.3549019607843137,0.0,1.0,0.0
1lor,O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,11.06,-7.948,-0.3612727272727273,-6.7558,0.5,0.0,2,5,10,0.0,0.6,338.16499999999996,-4.293299999999997,4,10,197.19999999999996,4,22,2,1,0.5555555555555556,1,2,-2,0,707.0841306771938,2.25661439358643,31.204461906243026,0.3895138478749314,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.6349019607843137,1.0,0.0,0.0
1mq6,COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl,11.15,-9.147,-0.2540833333333333,-7.77495,0.5,0.0,2,5,10,0.0,0.6,568.8700000000002,5.434500000000004,2,8,105.14999999999999,7,36,4,3,0.21739130434782608,1,3,0,0,1330.0285132460242,1.5774574171891649,35.497880795568605,0.39355303257023194,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.780392156862745,0.0,0.0,1.0
1n1m,CC(C)[C@H]([NH3+])C(=O)N1CCCC1,5.7,-4.353,-0.36274999999999996,-3.7000499999999996,0.5,0.0,2,5,10,0.0,0.6,171.26399999999995,-0.12469999999999959,1,1,47.95,2,12,1,0,0.8888888888888888,1,1,1,0,157.91147050652933,2.451997497173076,16.154438726752353,0.618182176444617,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.8352941176470587,1.0,0.0,0.0
1n2v,CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1,4.08,-5.395,-0.35966666666666663,-4.585749999999999,0.5,0.0,2,5,10,0.0,0.6,208.221,0.28209999999999974,3,3,94.4,3,15,2,2,0.4444444444444444,0,2,0,0,530.5452489241368,2.5493900738095467,16.148234198450705,0.6758076382270386,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.8709803921568626,0.0,0.0,1.0
1nvq,C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,8.25,-11.737,-0.3260277777777778,-9.97645,0.5,0.0,2,5,10,0.0,0.6,483.54800000000023,2.818700000000002,3,4,94.26,2,36,8,5,0.32142857142857145,3,5,1,0,1785.2200510051514,1.730631081937122,16.577373756433925,0.36000337111356523,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.9835294117647058,1.0,0.0,0.0
1os0,[NH3+][C@@H](Cc1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],6.03,-6.96,-0.19885714285714284,-5.9159999999999995,0.5,0.0,2,5,10,0.0,0.6,493.52000000000015,0.7717999999999996,2,5,137.0,12,35,3,3,0.25925925925925924,0,0,-1,0,1142.0076882335943,1.7745013620536345,31.17767549321132,0.3592740118662305,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.7117647058823529,0.0,0.0,1.0
1p1q,Cc1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)[O-],4.89,-3.949,-0.30376923076923074,-3.3566499999999997,0.5,0.0,2,5,10,0.0,0.6,186.16699999999997,-2.820779999999999,2,4,113.77000000000001,3,13,1,1,0.42857142857142855,0,1,0,0,364.814601478373,2.8535729657422673,16.46634826974691,0.5294452070788894,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.4180392156862745,1.0,0.0,0.0
1ps3,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,2.28,-6.407,-0.4004375,-5.44595,0.5,0.0,2,5,10,0.0,0.6,232.19199999999998,-4.271899999999996,5,6,130.33,1,16,2,0,0.75,2,2,0,0,334.4902249956731,2.350073289923763,16.369460029396034,0.2908594326040457,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.5498039215686275,1.0,0.0,0.0
1q8t,C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,4.76,-5.223,-0.2901666666666667,-4.43955,0.5,0.0,2,5,10,0.0,0.6,248.35,1.4568999999999999,2,2,69.63,3,18,2,1,0.5714285714285714,1,1,1,0,383.28539437548784,1.8455111280058767,16.149738825863775,0.8498222939317036,1.0,1.0,1.0,1.0,0.0,0.0,1.0,0.7556862745098039,0.0,1.0,0.0
1q8u,Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12,5.96,-6.81,-0.3095454545454545,-5.788499999999999,0.5,0.0,2,5,10,0.0,0.6,320.43800000000005,0.8895200000000002,1,3,66.88,2,22,3,2,0.4375,1,2,1,0,783.8275422551991,2.1681445330164077,32.23342770420652,0.8934716215415244,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.7776470588235294,0.0,1.0,0.0
1qi0,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,2.35,-4.128,-0.17947826086956523,-3.5088,0.5,0.0,2,5,10,0.0,0.6,342.297,-5.397199999999993,8,11,189.52999999999997,4,23,2,0,1.0,2,2,0,0,378.01843836179484,2.114861902481824,16.72669999416935,0.24325846760776557,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5772549019607842,0.0,0.0,1.0
1r5y,Nc1ccc2nc(N)[nH]c(=O)c2c1,6.46,-5.941,-0.45699999999999996,-5.04985,0.5,0.0,2,5,10,0.0,0.6,176.17900000000003,0.08750000000000008,3,4,97.78999999999999,0,13,2,2,0.0,0,1,0,0,517.0232205161799,2.950879989037079,16.138268727371692,0.4951584137402963,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.47019607843137257,1.0,0.0,0.0
1u1b,Cc1cn([C@H]2C[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O,7.8,-6.354,-0.12458823529411765,-5.4009,0.5,0.0,2,5,10,0.0,0.6,805.3290000000004,-5.772679999999998,3,24,415.96000000000004,14,51,5,3,0.55,2,5,-6,0,2080.3150446953,1.2989008377088125,31.270518897093503,0.12773179552197533,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.5827450980392157,0.0,0.0,1.0
1u33,CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)/C(=N/O)N[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO,4.6,-5.755,-0.15986111111111112,-4.89175,0.5,0.0,2,5,10,0.0,0.6,530.4800000000002,-6.876599999999988,11,16,272.84,8,36,3,0,0.9473684210526315,3,3,0,0,726.9551981870644,1.7286378885199116,16.746110552062003,0.10270942911350217,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3768627450980392,1.0,0.0,0.0
1uto,[NH3+]CCc1ccccc1,2.27,-3.687,-0.4096666666666666,-3.1339499999999996,0.5,0.0,2,5,10,0.0,0.6,122.19099999999996,0.47099999999999964,1,0,27.64,2,9,1,1,0.25,0,0,1,0,157.4784207656209,2.61489994009295,14.510638720257301,0.5903265500226298,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.6211764705882352,0.0,0.0,1.0
1vso,CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-],4.72,-4.964,-0.2363809523809524,-4.2194,0.5,0.0,2,5,10,0.0,0.6,320.238,-2.8749999999999973,1,8,166.22,6,21,1,1,0.6363636363636364,0,1,-2,0,557.4082424051506,3.107830844448908,31.190928801344562,0.5454849941270957,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.3027450980392157,0.0,0.0,1.0
1w3k,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,4.3,-6.381,-0.3038571428571429,-5.42385,0.5,0.0,2,5,10,0.0,0.6,312.29499999999996,-5.598099999999994,7,9,165.68,4,21,2,0,1.0,2,2,1,0,330.8157643043492,2.0533802563779515,16.732968752690706,0.2677300028572728,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6843137254901961,1.0,0.0,0.0
1w3l,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)C[NH2+]O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,6.28,-6.983,-0.21821875,-5.935549999999999,0.5,0.0,2,5,10,0.0,0.6,474.4360000000002,-7.773900000000001,10,14,244.82999999999996,7,32,3,0,1.0,3,3,1,0,583.4517275132284,1.6961104120166222,16.75327843721273,0.16468783423007727,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.45372549019607844,1.0,0.0,0.0
1w4o,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1,5.22,-4.343,-0.2068095238095238,-3.69155,0.5,0.0,2,5,10,0.0,0.6,322.166,-3.998899999999998,3,9,176.96999999999997,4,21,2,1,0.5555555555555556,1,2,-2,0,663.6724394790358,2.3261018528121,31.20446292964043,0.4658768727043419,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.9752941176470589,1.0,0.0,0.0
1xd0,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,7.12,-8.292,-0.15076363636363635,-7.0482,0.5,0.0,2,5,10,0.0,0.6,810.7730000000007,-11.686600000000023,17,23,404.9000000000001,12,55,5,0,1.0,5,4,1,0,1189.2127385127162,1.2064623574840365,16.74985073498805,0.08697519931726709,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.5058823529411764,0.0,1.0,0.0
1yc1,CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O,6.17,-7.932,-0.2937777777777778,-6.7422,0.5,0.0,2,5,10,0.0,0.6,367.3370000000001,1.8094999999999994,3,7,127.73000000000002,4,27,4,3,0.15789473684210525,1,2,-1,0,1056.5937075198265,1.9498083740244743,16.69677028451794,0.6414217327407431,1.0,1.0,1.0,1.0,0.0,0.0,1.0,0.8847058823529412,1.0,0.0,0.0
1z95,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,7.12,-8.814,-0.3039310344827586,-7.4919,0.5,0.0,2,5,10,0.0,0.6,430.3790000000001,2.8795800000000007,2,5,107.25999999999999,5,29,2,2,0.2222222222222222,0,0,0,0,1072.520449591737,2.2537563722286165,32.22787450352638,0.5604120760868545,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.972549019607843,1.0,0.0,0.0
1zea,CC(C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-],5.22,-4.407,-0.06295714285714286,-3.74595,0.5,0.0,2,5,10,0.0,0.6,988.002,-9.677000000000017,13,17,464.36999999999995,28,70,3,2,0.5238095238095238,1,2,-1,0,2191.617109605417,1.831851309956189,16.37436368959512,0.03764648498860437,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.6541176470588235,0.0,0.0,1.0
2brb,OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,4.86,-6.804,-0.27216,-5.7834,0.5,0.0,2,5,10,0.0,0.6,331.37500000000006,3.961000000000002,2,5,71.18,5,25,4,4,0.1,0,2,0,0,981.9374612221199,2.0214688991832697,16.346101702906374,0.5790349253176059,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3411764705882353,0.0,1.0,0.0
2cbj,CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,8.27,-6.637,-0.26548,-5.64145,0.5,0.0,2,5,10,0.0,0.6,353.3310000000001,-0.8338000000000008,5,8,149.70999999999998,4,25,2,1,0.4,1,1,0,0,637.2719720465305,2.094164024726449,16.69307995978203,0.3499827886768924,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.5003921568627451,0.0,1.0,0.0
2cet,OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21,8.02,-7.155,-0.32522727272727275,-6.08175,0.5,0.0,2,5,10,0.0,0.6,304.346,-0.02950000000000008,4,5,98.74000000000001,4,22,3,2,0.4375,1,2,0,0,628.3309731174304,1.815124131973577,16.365281982553256,0.6357118205008365,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.9176470588235293,1.0,0.0,0.0
2d3u,Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-],6.92,-7.072,-0.26192592592592595,-6.0112,0.5,0.0,2,5,10,0.0,0.6,397.45700000000016,2.759500000000001,1,6,110.09,5,27,3,3,0.05263157894736842,0,1,-1,0,1157.1654873951497,2.0242833110565397,32.23329151422988,0.7117008813000344,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3713725490196078,0.0,1.0,0.0
2fvd,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,8.52,-7.892,-0.26306666666666667,-6.7082,0.5,0.0,2,5,10,0.0,0.6,441.4600000000003,1.4125,2,8,127.50999999999999,6,30,3,2,0.3888888888888889,1,2,0,0,1072.4866886060138,1.768628323963552,32.23325730541826,0.6444372200934387,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.780392156862745,1.0,0.0,0.0
2g70,O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](CO)C2,7.77,-7.274,-0.4849333333333333,-6.1829,0.5,0.0,2,5,10,0.0,0.6,209.22499999999994,-0.4248000000000003,2,3,79.98,2,15,2,1,0.4,1,1,1,0,392.2539326495498,2.279485981275655,16.62823635608829,0.5122988742808405,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.9011764705882352,0.0,1.0,0.0
2gss,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,4.94,-4.207,-0.22142105263157894,-3.5759499999999997,0.5,0.0,2,5,10,0.0,0.6,302.1329999999999,2.271,0,4,66.43,6,19,1,1,0.23076923076923078,0,0,-1,0,537.6899088554333,3.0691765104126856,35.49826196388634,0.5970041677279345,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6211764705882352,0.0,0.0,1.0
2hb1,O=C([O-])COc1c(Br)csc1C(=O)[O-],3.8,-5.102,-0.36442857142857144,-4.3367,0.5,0.0,2,5,10,0.0,0.6,279.067,-0.9972000000000003,0,6,89.49000000000001,4,14,1,1,0.14285714285714285,0,1,-2,0,372.1571010790719,2.8781625145316307,79.91873104646594,0.7050501138780743,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.6623529411764706,1.0,0.0,0.0
2iwx,O=C1CCCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1,6.68,-7.168,-0.2986666666666667,-6.0927999999999995,0.5,0.0,2,5,10,0.0,0.6,352.814,3.9300000000000033,2,5,83.83000000000001,0,24,2,1,0.4444444444444444,1,1,0,0,651.299472167517,2.340208194730998,35.49569209767388,0.5456187074931398,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.9533333333333334,1.0,0.0,0.0
2j62,CC(C)C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O,11.34,-9.194,-0.34051851851851855,-7.814900000000001,0.5,0.0,2,5,10,0.0,0.6,373.45300000000003,0.7503999999999997,4,5,107.61000000000001,6,27,3,2,0.5,1,2,0,0,774.7889422768803,1.8676818391421117,16.335298566476013,0.5977121759338946,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.8050980392156861,0.0,0.0,1.0
2j78,OC[C@H]1N/C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O,6.42,-5.228,-0.40215384615384614,-4.4437999999999995,0.5,0.0,2,5,10,0.0,0.6,192.17100000000002,-3.1790999999999996,6,6,125.54,1,13,1,0,0.8333333333333334,1,1,0,0,207.2012920771115,2.7817810765863706,16.439976848397293,0.19205831490302225,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.3247058823529412,1.0,0.0,0.0
2jdm,CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,5.4,-5.508,-0.459,-4.6818,0.5,0.0,2,5,10,0.0,0.6,178.184,-1.5397000000000005,3,5,79.15,1,12,1,0,1.0,1,1,0,0,145.97727418016194,2.6344089870615974,16.696653518241742,0.45328168777791555,1.0,0.0,1.0,1.0,0.0,0.0,1.0,0.4152941176470588,1.0,0.0,0.0
2jdu,CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,6.72,-5.878,-0.48983333333333334,-4.9963,0.5,0.0,2,5,10,0.0,0.6,178.184,-1.5397000000000005,3,5,79.15,1,12,1,0,1.0,1,1,0,0,145.97727418016194,2.6344089870615974,16.696653518241742,0.45328168777791555,1.0,0.0,1.0,1.0,0.0,0.0,1.0,0.4152941176470588,1.0,0.0,0.0
2jdy,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,4.37,-5.077,-0.39053846153846156,-4.31545,0.5,0.0,2,5,10,0.0,0.6,194.18300000000002,-2.5673,4,6,99.38000000000001,2,13,1,0,1.0,1,1,0,0,143.0617569290273,2.659390479692273,16.69964111313604,0.38550136316003214,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5745098039215686,0.0,1.0,0.0
2obf,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2,8.85,-8.282,-0.3600869565217391,-7.0397,0.5,0.0,2,5,10,0.0,0.6,353.85100000000017,1.1211999999999995,3,3,83.01,4,23,3,2,0.25,1,1,1,0,806.5751027927103,1.8447956846404105,35.49569190335399,0.7699426649360702,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.632156862745098,1.0,0.0,0.0
2ole,[NH3+][C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,7.25,-4.111,-0.1370333333333333,-3.49435,0.5,0.0,2,5,10,0.0,0.6,420.4550000000001,2.7169000000000016,1,2,68.26,5,30,3,2,0.36363636363636365,1,1,1,0,908.0008129997648,1.7096638341645713,19.16045674934329,0.7561558562814346,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.4894117647058823,0.0,1.0,0.0
2p4y,COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1,9.0,-9.678,-0.24195000000000003,-8.2263,0.5,0.0,2,5,10,0.0,0.6,573.931,5.884020000000004,0,7,98.78,8,40,5,5,0.21428571428571427,0,2,-1,0,1744.0441338412768,1.6719587131939533,35.49569271947492,0.2283760719156166,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.30549019607843136,0.0,0.0,1.0
2pcp,c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,8.7,-8.068,-0.4482222222222222,-6.857799999999999,0.5,0.0,2,5,10,0.0,0.6,244.40199999999993,2.9148000000000014,1,0,4.44,2,18,3,1,0.6470588235294118,2,1,1,0,358.45629889549195,1.9186195231191674,15.201489352412715,0.8156953412118996,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.4647058823529412,0.0,1.0,0.0
2pq9,O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1,8.11,-9.884,-0.35300000000000004,-8.4014,0.5,0.0,2,5,10,0.0,0.6,452.10400000000016,-6.416999999999995,1,14,254.55999999999997,9,28,1,0,0.6,1,0,-6,0,742.4040304479053,3.355423785742104,31.206000473523595,0.2521055574739576,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6541176470588235,0.0,0.0,1.0
2qbp,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,8.4,-7.827,-0.21154054054054053,-6.65295,0.5,0.0,2,5,10,0.0,0.6,607.5040000000002,2.0761000000000003,1,9,138.9,10,37,4,3,0.28,1,2,-2,0,1385.2766174207154,1.4309263724532557,79.91873142230128,0.3698896320176998,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.6596078431372548,0.0,1.0,0.0
2qbr,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br,6.33,-6.919,-0.24710714285714283,-5.88115,0.5,0.0,2,5,10,0.0,0.6,460.30500000000006,2.2818999999999994,1,7,101.52000000000001,8,28,3,3,0.1,0,1,-2,0,1003.0855770704734,1.8723491059437867,79.9187312717706,0.553768746274501,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.780392156862745,1.0,0.0,0.0
2qft,O=C([O-])C[NH2+]CP(=O)([O-])[O-],5.26,-4.091,-0.4091,-3.47735,0.5,0.0,2,5,10,0.0,0.6,167.057,-4.829099999999999,1,5,119.93,4,10,0,0,0.6666666666666666,0,0,-2,0,162.2759984831296,3.3863376396888714,31.190906026800995,0.4208065232407154,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.7309803921568627,1.0,0.0,0.0
2qmj,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,4.21,-5.89,-0.13386363636363635,-5.0065,0.5,0.0,2,5,10,0.0,0.6,646.6160000000004,-9.590700000000016,14,18,325.75,9,44,4,0,0.92,4,3,1,0,958.0590345627957,1.4210571433946444,16.748856947256648,0.1033682078055979,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5552941176470587,0.0,1.0,0.0
2r23,C=CCO[C@]1(C(=O)[O-])C[C@@H](O[C@@]2(C(=O)[O-])O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1,3.72,-3.798,-0.10851428571428572,-3.2283,0.5,0.0,2,5,10,0.0,0.6,512.4170000000001,-8.1957,8,16,279.02,11,35,2,0,0.7894736842105263,2,2,-2,0,763.134625325618,2.5495964843020826,16.763380524545997,0.11925971738205404,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.4784313725490196,0.0,1.0,0.0
2v00,Nc1nc(CCc2ccccc2)cc(=O)[nH]1,3.66,-6.058,-0.378625,-5.149299999999999,0.5,0.0,2,5,10,0.0,0.6,215.256,1.1372999999999998,2,3,71.77,3,16,2,2,0.16666666666666666,0,1,0,0,519.2871240740591,2.077851320255378,16.137960913483777,0.8059717734773613,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5141176470588236,0.0,1.0,0.0
2v7a,CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,8.3,-8.855,-0.253,-7.52675,0.5,0.0,2,5,10,0.0,0.6,475.5730000000003,1.2266000000000017,3,5,94.99999999999999,6,35,5,3,0.34615384615384615,2,3,1,0,1185.5560091344685,1.2312272529709676,16.48119652132589,0.4986036370867013,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.31098039215686274,0.0,1.0,0.0
2vl4,OC[C@H]1C[NH2+][C@@H](O)[C@@H](O)[C@@H]1O,6.01,-6.043,-0.5493636363636364,-5.13655,0.5,0.0,2,5,10,0.0,0.6,164.181,-3.7878999999999983,5,4,97.53000000000002,1,11,1,0,1.0,1,1,1,0,129.7506906689389,2.516424270605089,16.371363146326487,0.2745014926101553,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.8160784313725491,0.0,1.0,0.0
2vo5,OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)C[N@@H+]2Cc1ccccc1,4.89,-8.277,-0.41384999999999994,-7.035449999999999,0.5,0.0,2,5,10,0.0,0.6,280.344,-2.0811999999999964,5,4,85.36,3,20,4,1,0.6,3,2,1,0,464.201134600691,1.8259137748038374,16.376272248399406,0.4398463928412851,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5909803921568627,1.0,0.0,0.0
2vot,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21,7.14,-6.515,-0.29613636363636364,-5.53775,0.5,0.0,2,5,10,0.0,0.6,305.334,-0.20260000000000056,5,6,110.77000000000001,4,22,3,2,0.4,1,2,0,0,630.9727266811391,1.815124131973577,16.365291351205393,0.5347860154406899,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.8462745098039215,0.0,0.0,1.0
2vvn,CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,7.3,-6.303,-0.3939375,-5.35755,0.5,0.0,2,5,10,0.0,0.6,248.30399999999997,-1.4936999999999994,4,7,94.31000000000002,2,16,2,0,0.8888888888888888,2,2,0,0,288.68255062224506,2.0759964176041685,32.16674774264795,0.4753567063212697,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.5937254901960785,0.0,1.0,0.0
2vw5,CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,8.52,-8.833,-0.2453611111111111,-7.50805,0.5,0.0,2,5,10,0.0,0.6,502.6520000000003,4.697800000000004,4,6,131.10999999999999,2,36,2,1,0.5714285714285714,1,1,0,0,972.7866263327078,2.4279809290587893,16.55522362317208,0.43375057055128186,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.3384313725490196,1.0,0.0,0.0
2w66,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[NH2+]C[C@H]1O,4.05,-5.863,-0.3664375,-4.98355,0.5,0.0,2,5,10,0.0,0.6,235.25999999999996,-4.488299999999995,6,5,126.63000000000001,2,16,1,0,0.8888888888888888,1,1,1,0,250.05384400131854,2.7810840539387462,16.339628124775555,0.28755733338343575,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.9011764705882352,0.0,0.0,1.0
2wbg,CCCCCCCC/N=C1\OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12,4.45,-6.409,-0.2913181818181818,-5.447649999999999,0.5,0.0,2,5,10,0.0,0.6,316.398,-0.1816000000000002,4,6,105.75,7,22,2,0,0.9333333333333333,2,2,0,0,378.94430738760366,1.8360810224106325,16.526175594633006,0.485586047425808,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.33019607843137255,1.0,0.0,0.0
2wca,CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,5.6,-5.667,-0.20988888888888887,-4.816949999999999,0.5,0.0,2,5,10,0.0,0.6,381.3850000000001,-0.05360000000000015,5,8,149.70999999999998,6,27,2,1,0.47058823529411764,1,1,0,0,667.7506959358885,2.10351894086198,16.693086438095182,0.3422978649874797,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.6541176470588235,1.0,0.0,0.0
2weg,NS(=O)(=O)c1ccccc1F,6.5,-4.287,-0.3897272727272727,-3.64395,0.5,0.0,2,5,10,0.0,0.6,175.18399999999997,0.4731000000000002,1,2,60.160000000000004,1,11,1,1,0.0,0,0,0,0,360.5999619957354,3.3721948109608206,32.233116031560996,0.6741280484561895,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.9258823529411764,0.0,1.0,0.0
2wtv,O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,8.74,-10.087,-0.29667647058823526,-8.57395,0.5,0.0,2,5,10,0.0,0.6,475.8620000000002,4.533300000000002,1,6,90.3,4,34,5,4,0.04,1,2,-1,0,1452.4804592908731,1.5914565167178314,35.49569212194793,0.4679741145907284,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6596078431372548,1.0,0.0,0.0
2x00,CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCCN=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C,11.33,-11.528,-0.3115675675675676,-9.7988,0.5,0.0,2,5,10,0.0,0.6,509.73100000000034,6.506800000000009,1,5,68.12,1,37,5,0,0.75,5,4,0,0,1021.8054749955797,1.536526593289538,16.550364233350518,0.32328224024887475,1.0,1.0,1.0,0.0,0.0,1.0,0.0,0.6129411764705882,1.0,0.0,0.0
2x0y,Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O,4.6,-5.897,-0.32761111111111113,-5.01245,0.5,0.0,2,5,10,0.0,0.6,254.24599999999998,-2.213099999999999,2,5,102.28,3,18,2,2,0.5,0,2,0,0,696.191196074724,2.7364643675188978,16.31707526035226,0.6460832424087163,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8599999999999999,1.0,0.0,0.0
2x8z,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],7.96,-2.839,-0.2027857142857143,-2.41315,0.5,0.0,2,5,10,0.0,0.6,216.28199999999995,-0.7068000000000001,1,4,60.44,3,14,1,0,0.7777777777777778,1,1,-1,0,244.21156588239836,2.6669696816932777,32.11686699590184,0.6341732873757703,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.8325490196078431,0.0,1.0,0.0
2x97,CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[C@@H](C)C(=O)N[C@@H](C)C(N)=O,5.66,-5.751,-0.16914705882352943,-4.88835,0.5,0.0,2,5,10,0.0,0.6,496.4570000000002,-2.4193999999999933,4,8,210.65,13,34,1,1,0.47619047619047616,0,0,-2,0,939.3515888402231,3.1341106494936595,31.177676404914774,0.21531889566211843,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.7172549019607843,1.0,0.0,0.0
2xb8,COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)[O-])cc1,7.59,-8.606,-0.3911818181818182,-7.315099999999999,0.5,0.0,2,5,10,0.0,0.6,309.29400000000004,-1.9704999999999988,3,7,127.12,4,22,2,1,0.4666666666666667,1,0,-1,0,567.7586241722487,2.3045473990780114,16.465601309964246,0.5884381218776047,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.42627450980392156,1.0,0.0,0.0
2xbv,O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,8.43,-10.43,-0.2897222222222222,-8.865499999999999,0.5,0.0,2,5,10,0.0,0.6,520.9190000000002,1.9981999999999993,3,4,97.53,7,36,4,3,0.25,1,3,1,0,1318.8492898990896,1.5154521285209193,35.495692272699,0.4437974114642245,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5333333333333333,1.0,0.0,0.0
2xdl,CCN(CC)C(=O)c1ccc(O)c(OC)c1,3.1,-5.263,-0.3289375,-4.4735499999999995,0.5,0.0,2,5,10,0.0,0.6,223.272,1.8827999999999998,1,3,49.77000000000001,4,16,1,1,0.4166666666666667,0,0,0,0,372.5266641820713,2.9978343784915906,16.474058183220276,0.8474983482243595,1.0,1.0,1.0,1.0,1.0,1.0,0.0,0.9835294117647058,0.0,1.0,0.0
2xhm,CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-],6.8,-6.516,-0.17610810810810812,-5.5386,0.5,0.0,2,5,10,0.0,0.6,533.5180000000001,0.27460000000000095,5,8,190.95000000000002,12,37,2,2,0.4,0,0,-2,0,1117.7616501112,2.317285519108635,31.191056793445036,0.24019165759178196,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.8764705882352941,0.0,0.0,1.0
2xnb,Cc1c(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)sc(=O)n1C,6.83,-8.588,-0.31807407407407406,-7.299799999999999,0.5,0.0,2,5,10,0.0,0.6,383.50100000000003,1.3392199999999996,2,6,79.66,4,27,4,3,0.3157894736842105,1,3,1,0,988.1796314193762,1.5259344058651767,32.133536664890265,0.7107721268433981,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.6486274509803922,1.0,0.0,0.0
2xy9,O=C(N[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])OCc1ccccc1,9.19,-8.4,-0.16470588235294117,-7.14,0.5,0.0,2,5,10,0.0,0.6,709.6920000000002,3.816900000000002,3,10,193.95,16,51,5,5,0.21052631578947367,0,1,-2,0,1938.0313995400697,1.3987392526621423,31.177677931578145,0.1268861909703714,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.4976470588235294,0.0,0.0,1.0
2xys,O[C@@H]1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,7.42,-9.305,-0.3722,-7.909249999999999,0.5,0.0,2,5,10,0.0,0.6,337.44300000000004,0.46720000000000117,2,3,37.14,0,25,7,1,0.6190476190476191,6,5,1,0,806.840717595882,1.5397338486616219,16.488495823422387,0.6759635636450442,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3796078431372549,0.0,1.0,0.0
2y5h,C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1coc(-c3ccc(Cl)s3)n1)[N@H+]1CCC[C@@H]21,5.79,-6.597,-0.21280645161290324,-5.60745,0.5,0.0,2,5,10,0.0,0.6,465.0190000000002,1.856,1,5,67.85000000000001,6,31,5,2,0.5909090909090909,3,5,2,0,1012.5633882698013,1.417247530010918,35.49601770760486,0.5230883093478789,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3768627450980392,0.0,1.0,0.0
2yfe,COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C,6.63,-6.447,-0.25788,-5.47995,0.5,0.0,2,5,10,0.0,0.6,339.4110000000001,3.058200000000001,1,4,69.59,7,25,2,2,0.2857142857142857,0,0,-1,0,772.228213162708,2.4282412567543252,16.466552637127265,0.7872597394883238,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.9286274509803922,0.0,0.0,1.0
2yge,COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,5.06,-7.981,-0.199525,-6.78385,0.5,0.0,2,5,10,0.0,0.6,560.6440000000002,2.4084000000000003,3,9,163.48,4,40,2,0,0.5172413793103449,2,1,0,0,1148.1469006358332,2.6006722643760294,16.577932137511446,0.34597219857766504,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.9698039215686274,0.0,0.0,1.0
2yki,O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccnc2[nH]ccc12,9.46,-13.46,-0.3958823529411765,-11.441,0.5,0.0,2,5,10,0.0,0.6,442.4820000000001,5.001000000000002,3,4,99.35,3,34,7,6,0.037037037037037035,1,4,0,0,1697.1951580354823,1.3625661142656083,16.149422201318835,0.3590708294801254,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.9450980392156862,0.0,1.0,0.0
2ymd,[NH3+]CCc1c[nH]c2ccc(O)cc12,3.16,-6.309,-0.48530769230769233,-5.36265,0.5,0.0,2,5,10,0.0,0.6,177.22699999999998,0.6579000000000002,3,1,63.66,2,13,2,2,0.2,0,1,1,0,419.7820090914246,2.576000355142546,16.254672743640516,0.6195374237647626,1.0,1.0,1.0,0.0,0.0,1.0,0.0,0.8462745098039215,0.0,1.0,0.0
2zcq,O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-],8.82,-6.987,-0.27948,-5.93895,0.5,0.0,2,5,10,0.0,0.6,383.3380000000001,1.5865999999999998,0,7,129.62,8,25,2,2,0.25,0,0,-3,0,845.7967695434525,1.9923683341122342,32.2421503874196,0.4996244871395202,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.9423529411764706,0.0,0.0,1.0
2zcr,CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1,6.87,-7.602,-0.2715,-6.4617,0.5,0.0,2,5,10,0.0,0.6,423.4470000000001,2.8039000000000014,0,6,120.38999999999999,10,28,2,2,0.4,0,0,-3,0,900.7170274322042,1.9627595659918486,32.24215062226758,0.4279462077494837,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.6898039215686274,0.0,1.0,0.0
2zjw,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,7.7,-5.942,-0.2700909090909091,-5.0507,0.5,0.0,2,5,10,0.0,0.6,302.194,1.3127999999999997,4,8,141.34,0,22,4,4,0.0,0,2,0,0,1101.7122430110637,2.5540668740409904,16.41268664195897,0.216284535941976,1.0,0.0,1.0,1.0,0.0,0.0,1.0,0.5141176470588236,0.0,1.0,0.0
2zwz,C[C@@H]1[NH2+][C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1O,7.79,-5.479,-0.45658333333333334,-4.65715,0.5,0.0,2,5,10,0.0,0.6,178.23200000000003,-4.354899999999996,5,3,104.94000000000001,1,12,1,0,1.0,1,1,2,0,150.83202715243527,2.634408987061598,16.36351624530193,0.28007138468912307,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8380392156862746,1.0,0.0,0.0
2zx6,C[C@@H]1[NH2+][C@H](CNC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O,10.6,-7.427,-0.30945833333333334,-6.31295,0.5,0.0,2,5,10,0.0,0.6,334.396,-1.7565999999999964,6,4,122.19000000000001,4,24,3,2,0.47058823529411764,1,2,1,0,716.6784962245054,1.5756545735480332,16.36366248534307,0.396654269301871,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6650980392156862,0.0,1.0,0.0
2zxd,CC(C)[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O,5.22,-5.689,-0.47408333333333336,-4.83565,0.5,0.0,2,5,10,0.0,0.6,176.23600000000002,-2.3292999999999977,4,3,77.30000000000001,1,12,1,0,1.0,1,1,1,0,151.23839910900193,2.584187114392368,16.362805835574207,0.36180146911182504,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5690196078431373,1.0,0.0,0.0
3acw,O[C@]1(c2ccc(-c3ccccc3)cc2)C[N@H+]2CC[C@@H]1CC2,4.76,-8.737,-0.41604761904761905,-7.42645,0.5,0.0,2,5,10,0.0,0.6,280.3910000000001,1.8496999999999995,2,1,24.67,2,21,5,2,0.3684210526315789,3,3,1,0,613.774430182851,1.6476229959138007,16.287375934261853,0.8620143291887488,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.7035294117647057,0.0,1.0,0.0
3ao4,Cn1nc(-c2ccc3c(c2)OCO3)cc1N,2.07,-4.629,-0.2893125,-3.9346499999999995,0.5,0.0,2,5,10,0.0,0.6,217.22799999999995,1.398,1,4,62.3,1,16,3,2,0.18181818181818182,1,2,0,0,528.6578579668525,2.0654517320601897,16.696691036960402,0.7837980591407349,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.5854901960784313,1.0,0.0,0.0
3b3s,CC(C)C[C@H]([NH3+])C(=O)[O-],2.55,-3.088,-0.34311111111111114,-2.6248,0.5,0.0,2,5,10,0.0,0.6,131.17499999999998,-1.6070999999999982,1,2,67.77,3,9,0,0,0.8333333333333334,0,0,0,0,101.23098268032228,3.5016884512730915,16.367544830314237,0.5005599304878099,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5305882352941176,1.0,0.0,0.0
3b3w,CC(C)C[C@H]([NH3+])C(=O)[O-],4.19,-2.598,-0.2886666666666666,-2.2083,0.5,0.0,2,5,10,0.0,0.6,131.17499999999998,-1.6070999999999982,1,2,67.77,3,9,0,0,0.8333333333333334,0,0,0,0,101.23098268032228,3.5016884512730915,16.367544830314237,0.5005599304878099,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5305882352941176,1.0,0.0,0.0
3b68,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,8.4,-9.102,-0.29361290322580647,-7.7367,0.5,0.0,2,5,10,0.0,0.6,441.3620000000001,3.3405000000000014,3,6,130.8,7,31,2,2,0.2631578947368421,0,0,0,0,990.3730114270328,2.0810865818463533,19.413196205418473,0.44624805709776744,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8215686274509804,1.0,0.0,0.0
3bfu,[NH3+][C@H](Cc1ns[nH]c1=O)C(=O)[O-],6.27,-5.298,-0.4415,-4.5033,0.5,0.0,2,5,10,0.0,0.6,189.196,-3.2657,2,5,113.52000000000001,3,12,1,1,0.4,0,1,0,0,330.6794774694213,2.7035884872173694,32.14068161651716,0.5189540227319807,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.9231372549019607,0.0,1.0,0.0
3bkk,O=C(CCC(O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)[O-],6.08,-7.903,-0.21952777777777777,-6.717549999999999,0.5,0.0,2,5,10,0.0,0.6,489.5480000000002,0.9661999999999995,4,6,138.79,12,36,3,3,0.25,0,0,-1,0,1136.4759729033544,1.6672530454431076,16.502212836988985,0.27972705629533123,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6815686274509803,1.0,0.0,0.0
3bpc,C/C=C\O[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)[O-])C=CC[C@@H]([C@H](O)CO)O2)O1,4.8,-4.245,-0.13265625,-3.60825,0.5,0.0,2,5,10,0.0,0.6,462.4040000000003,-4.984499999999991,5,13,218.32999999999998,10,32,2,0,0.6842105263157895,2,2,-2,0,724.0105323817601,2.1879870781065267,16.740074830810297,0.1518563529449649,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.44823529411764707,0.0,1.0,0.0
3cft,Nc1cccc2c(S(=O)(=O)[O-])cccc12,4.19,-5.443,-0.3628666666666666,-4.62655,0.5,0.0,2,5,10,0.0,0.6,222.245,1.3261,1,4,83.22,1,15,2,2,0.0,0,0,-1,0,619.6001475530923,2.9569505920361765,32.23978317099263,0.5823609899583213,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.3988235294117647,0.0,0.0,1.0
3cj2,C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1,4.85,-6.234,-0.3463333333333333,-5.2989,0.5,0.0,2,5,10,0.0,0.6,311.22300000000007,3.149400000000001,1,2,46.33,1,18,2,1,0.5,1,1,0,0,451.1072554873152,2.2233270878080926,79.91873109163845,0.8099392583279217,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.40431372549019606,1.0,0.0,0.0
3coy,CC(C)(C)[C@@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,6.02,-9.207,-0.29700000000000004,-7.825950000000001,0.5,0.0,2,5,10,0.0,0.6,460.4930000000001,-2.9380999999999973,5,11,219.41999999999996,6,31,3,2,0.625,1,3,1,0,1067.9401101780504,1.6773928659700583,32.245319711123926,0.29335232769211844,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.48392156862745095,1.0,0.0,0.0
3cyx,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.0,-10.564,-0.21559183673469387,-8.9794,0.5,0.0,2,5,10,0.0,0.6,671.863,1.6753000000000051,6,6,167.95,12,49,5,3,0.5,2,2,1,0,1625.6024314296826,1.3531975435934802,16.27078119284141,0.171368953051957,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.9835294117647058,0.0,1.0,0.0
3d4z,OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nccn21,4.89,-4.74,-0.3385714285714286,-4.029,0.5,0.0,2,5,10,0.0,0.6,200.19400000000002,-1.8147000000000002,4,5,98.74000000000001,1,14,2,1,0.625,1,2,0,0,326.8961102351081,2.442925960440245,16.365236945969887,0.42784228896765525,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.4592156862745098,0.0,0.0,1.0
3dd0,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,9.0,-4.74,-0.29625,-4.029,0.5,0.0,2,5,10,0.0,0.6,258.32399999999996,1.3424,1,5,82.28,3,16,2,2,0.2222222222222222,0,1,0,0,618.7158480810886,2.5417251486516017,32.24798212578577,0.9002834195387214,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.9917647058823529,0.0,1.0,0.0
3dxg,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,2.4,-4.211,-0.20052380952380955,-3.5793500000000003,0.5,0.0,2,5,10,0.0,0.6,322.166,-3.9988999999999972,3,9,176.97,4,21,2,1,0.5555555555555556,1,2,-2,0,663.6724394790358,2.1765806554324647,31.2044617928726,0.4658768727043419,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.3549019607843137,0.0,1.0,0.0
3e93,Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,8.85,-11.651,-0.3148918918918919,-9.90335,0.5,0.0,2,5,10,0.0,0.6,497.61900000000037,4.332920000000003,2,5,84.21000000000001,5,37,6,4,0.3333333333333333,2,3,1,0,1417.6263521210797,1.2322284335528626,16.477856580357876,0.42878478498277534,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.3411764705882353,1.0,0.0,0.0
3ebp,C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,5.91,-8.135,-0.2905357142857143,-6.91475,0.5,0.0,2,5,10,0.0,0.6,402.85400000000004,1.8875000000000002,4,5,95.34000000000002,2,28,4,3,0.2857142857142857,1,2,1,0,1109.8816324905745,1.9967325788263286,35.49569202997246,0.5247855968190746,1.0,1.0,1.0,1.0,1.0,0.0,1.0,0.3411764705882353,1.0,0.0,0.0
3ehy,COc1ccc(S(=O)(=O)N[C@H](C)C(=O)[O-])cc1,5.85,-4.401,-0.25888235294117645,-3.7408499999999996,0.5,0.0,2,5,10,0.0,0.6,258.275,-0.8880999999999997,1,5,95.53,5,17,1,1,0.3,0,0,-1,0,493.93247180493853,2.9293271610406424,32.23327134730016,0.7389829026489525,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5196078431372548,0.0,0.0,1.0
3ejr,CC(C)(C)c1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1,8.57,-6.835,-0.2734,-5.80975,0.5,0.0,2,5,10,0.0,0.6,348.463,0.06910000000000088,4,4,82.2,3,25,3,1,0.65,2,2,1,0,621.5784785329873,1.7035643797182347,16.33928232850686,0.5828544488255023,1.0,1.0,1.0,0.0,0.0,1.0,1.0,0.5196078431372548,1.0,0.0,0.0
3f17,O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,8.63,-5.657,-0.2693809523809524,-4.80845,0.5,0.0,2,5,10,0.0,0.6,304.327,1.9248999999999998,1,4,92.66999999999999,5,21,2,2,0.07142857142857142,0,0,0,0,740.3032920925277,2.184570364582667,32.233270941217214,0.8540661029854543,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.5635294117647058,0.0,0.0,1.0
3f3a,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],4.19,-5.851,-0.3900666666666667,-4.97335,0.5,0.0,2,5,10,0.0,0.6,204.22899999999996,-0.9292000000000005,2,2,83.56,3,15,2,2,0.18181818181818182,0,1,0,0,490.0485079143074,2.3234873713898962,16.367553553862667,0.6767201941251656,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8325490196078431,0.0,0.0,1.0
3f3c,[NH3+][C@@H](Cc1ccc(F)cc1)C(=O)[O-],6.02,-6.167,-0.47438461538461535,-5.24195,0.5,0.0,2,5,10,0.0,0.6,183.18199999999996,-1.2714000000000003,1,2,67.77,3,13,1,1,0.2222222222222222,0,0,0,0,296.9879407824652,2.641763904889644,19.142140130496223,0.6344005242782202,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.5388235294117647,1.0,0.0,0.0
3f3e,CC(C)C[C@H]([NH3+])C(=O)[O-],7.7,-5.308,-0.5897777777777777,-4.5118,0.5,0.0,2,5,10,0.0,0.6,131.17499999999998,-1.6070999999999982,1,2,67.77,3,9,0,0,0.8333333333333334,0,0,0,0,101.23098268032228,3.5016884512730915,16.367544830314237,0.5005599304878099,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5305882352941176,1.0,0.0,0.0
3f80,[NH3+][C@@H](CCCC[N+](=O)[O-])C(=O)[O-],4.22,-3.291,-0.27425,-2.79735,0.5,0.0,2,5,10,0.0,0.6,176.172,-2.206199999999998,1,4,110.91,6,12,0,0,0.8333333333333334,0,0,0,0,170.93102051518318,3.3118352065890755,16.62741142487234,0.2807876454394668,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.8874509803921569,0.0,1.0,0.0
3fcq,CC(=O)Oc1c(C)cccc1C(=O)[O-],2.77,-3.403,-0.24307142857142858,-2.89255,0.5,0.0,2,5,10,0.0,0.6,193.17799999999997,0.28381999999999996,0,4,66.43,2,14,1,1,0.2,0,0,-1,0,381.70843012639205,3.2175670652266337,16.536509775122408,0.4995882478708804,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.3384313725490196,0.0,1.0,0.0
3fk1,O=C([O-])C[NH2+]CP(=O)([O-])[O-],2.62,-2.429,-0.24289999999999998,-2.06465,0.5,0.0,2,5,10,0.0,0.6,167.057,-4.829099999999999,1,5,119.93,4,10,0,0,0.6666666666666666,0,0,-2,0,162.2759984831296,3.3863376396888714,31.190906026800995,0.4208065232407154,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.7309803921568627,1.0,0.0,0.0
3fv1,C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O,9.3,-8.543,-0.4068095238095238,-7.261549999999999,0.5,0.0,2,5,10,0.0,0.6,304.29900000000004,-6.6640000000000015,3,7,163.2,5,21,2,0,0.8333333333333334,2,2,0,0,431.8290044865521,2.2171685059745263,16.591029227290782,0.4540975709107256,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.8572549019607842,1.0,0.0,0.0
3g0w,Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl,9.52,-9.075,-0.378125,-7.713749999999999,0.5,0.0,2,5,10,0.0,0.6,359.735,2.903900000000001,1,4,68.85,1,24,3,1,0.4666666666666667,2,2,0,0,744.7054289362733,1.9982160346539686,35.49569210359092,0.8367702670829195,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.5909803921568627,0.0,1.0,0.0
3g2n,O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,4.09,-7.731,-0.38655,-6.57135,0.5,0.0,2,5,10,0.0,0.6,283.28000000000003,-1.7836999999999983,5,6,119.25000000000001,3,20,2,1,0.46153846153846156,1,1,0,0,451.4344199320731,2.0633308437714337,16.554741151356538,0.4471419614784977,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.4015686274509804,0.0,0.0,1.0
3g2z,O=C1C=C(Nc2nnn[nH]2)CCC1,2.36,-3.209,-0.24684615384615385,-2.72765,0.5,0.0,2,5,10,0.0,0.6,179.183,0.24849999999999933,2,5,83.56,2,13,2,1,0.42857142857142855,1,1,0,0,328.66191781753247,2.0573135792222184,16.137651618197133,0.6793738660483846,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6349019607843137,1.0,0.0,0.0
3gbb,[NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCCC[C@H]2O1)C(=O)[O-],6.9,-7.106,-0.3947777777777778,-6.0401,0.5,0.0,2,5,10,0.0,0.6,258.24999999999994,-3.8064999999999953,1,6,126.36000000000001,4,18,2,0,0.8181818181818182,2,2,-1,0,343.44260042164757,2.134036015846914,16.584012948460245,0.550563147540469,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.7584313725490195,0.0,1.0,0.0
3gcs,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,7.25,-9.919,-0.30996875,-8.43115,0.5,0.0,2,5,10,0.0,0.6,464.83100000000013,5.549700000000003,3,4,92.35000000000001,5,32,3,3,0.09523809523809523,0,1,0,0,1137.8789445127009,1.6244376001208218,35.49569230196613,0.4613395020059931,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5223529411764706,1.0,0.0,0.0
3gnw,Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C([C@@H]2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1,9.1,-10.362,-0.23550000000000001,-8.8077,0.5,0.0,2,5,10,0.0,0.6,613.7109999999999,6.683620000000007,2,7,108.83,5,44,6,4,0.23529411764705882,2,3,0,0,1907.457744754218,1.5626427929295776,32.227897847188075,0.24172100904227556,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.7584313725490195,0.0,0.0,1.0
3huc,C=CC(=O)Nc1ccc2c(Nc3ccn[nH]3)nc(-c3ccccc3)nc2c1,5.99,-8.041,-0.2978148148148148,-6.83485,0.5,0.0,2,5,10,0.0,0.6,356.38900000000007,3.888000000000001,3,5,95.59,5,27,4,4,0.0,0,2,0,0,1106.2470717455026,1.8489026268231779,16.148501043838582,0.47159719782978576,1.0,1.0,1.0,1.0,0.0,0.0,1.0,0.5525490196078431,0.0,1.0,0.0
3i3b,O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,2.23,-3.914,-0.32616666666666666,-3.3269,0.5,0.0,2,5,10,0.0,0.6,178.14000000000001,-3.0132000000000008,4,6,107.22000000000001,1,12,1,0,0.8333333333333334,1,1,0,0,178.8771237954945,2.700156133679265,16.580614241773052,0.31840703330404735,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7886274509803921,0.0,1.0,0.0
3imc,COc1ccc2[nH]ccc2c1,2.96,-5.04,-0.4581818181818182,-4.284,0.5,0.0,2,5,10,0.0,0.6,147.177,2.1765,1,1,25.02,1,11,2,2,0.1111111111111111,0,1,0,0,364.3551686765162,2.6675453484566067,16.46527353571102,0.6566053031450583,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.4345098039215686,0.0,1.0,0.0
3ivg,COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],4.3,-6.92,-0.2386206896551724,-5.882,0.5,0.0,2,5,10,0.0,0.6,413.43100000000015,1.6244999999999994,1,6,113.6,7,29,4,4,0.15,0,2,-1,0,1286.5048392079304,1.6616288255045348,32.233292658231484,0.49257569952088365,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.36039215686274506,0.0,0.0,1.0
3jvs,CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-],6.54,-6.855,-0.2285,-5.8267500000000005,0.5,0.0,2,5,10,0.0,0.6,406.4420000000002,4.512000000000003,3,4,113.37,3,30,3,3,0.18181818181818182,0,0,0,0,1130.1808557671677,1.6987549722513713,16.62841341209327,0.4384693372372389,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.9533333333333334,0.0,0.0,1.0
3k5v,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,6.3,-7.498,-0.27770370370370373,-6.3733,0.5,0.0,2,5,10,0.0,0.6,374.322,3.8847000000000023,2,5,90.13000000000001,5,27,3,3,0.05555555555555555,0,1,0,0,959.3206018517957,1.7807923960110517,19.422445364235937,0.7072548920918891,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.5113725490196078,1.0,0.0,0.0
3kgp,[NH3+]Cc1ccc(C(=O)[O-])cc1,2.57,-3.689,-0.33536363636363636,-3.13565,0.5,0.0,2,5,10,0.0,0.6,151.165,-1.2079999999999997,1,2,67.77,2,11,1,1,0.125,0,0,0,0,253.2994975838911,2.9138015626758045,16.36553394655999,0.576031624628252,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.9780392156862745,0.0,1.0,0.0
3kv2,N/C(=N\O)NCC[C@H]([NH3+])C(=O)[O-],7.32,-4.207,-0.3505833333333333,-3.5759499999999997,0.5,0.0,2,5,10,0.0,0.6,176.176,-3.969599999999999,4,4,138.41,4,12,0,0,0.6,0,0,0,0,181.5321458275481,3.5006836941245436,16.436462283150473,0.14965732036746962,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5113725490196078,0.0,0.0,1.0
3kwa,[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],4.08,-2.085,-0.14892857142857144,-1.7722499999999999,0.5,0.0,2,5,10,0.0,0.6,206.37799999999996,-3.8425999999999956,4,0,88.5,11,14,0,0,1.0,0,0,4,0,86.12278797724058,2.7847655305545773,14.863440522593399,0.24955496255503112,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.5196078431372548,1.0,0.0,0.0
3l3n,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],8.18,-6.616,-0.18377777777777776,-5.6236,0.5,0.0,2,5,10,0.0,0.6,494.59200000000027,-1.9593999999999927,4,5,169.39999999999998,15,36,3,3,0.37037037037037035,0,1,0,0,1147.2862246449888,1.7054953542217282,16.371609471138026,0.17958050659383384,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.8023529411764705,0.0,1.0,0.0
3l4u,OC[C@@H]1[C@@H](O)[C@H](O)C[S@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,7.52,-4.492,-0.2041818181818182,-3.8182,0.5,0.0,2,5,10,0.0,0.6,346.3980000000001,-5.119299999999991,10,9,182.07,8,22,1,0,1.0,1,1,0,0,333.7187918323722,2.6176212777429333,32.21601962050311,0.19212583711777154,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.4207843137254902,0.0,0.0,1.0
3l4w,OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,6.0,-5.101,-0.3643571428571429,-4.33585,0.5,0.0,2,5,10,0.0,0.6,208.234,-4.6791999999999945,6,5,105.59000000000002,3,14,1,0,1.0,1,1,1,0,179.11457394522589,2.659759423062189,16.36585137529482,0.27955883457048564,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.9450980392156862,0.0,1.0,0.0
3l7b,[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)[nH]1,2.4,-7.712,-0.40589473684210525,-6.555199999999999,0.5,0.0,2,5,10,0.0,0.6,275.236,-2.39453,5,6,131.56,2,19,2,1,0.6,1,2,0,0,588.7460624165423,2.384881805465803,19.14450117203134,0.41056190730597075,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6486274509803922,0.0,0.0,1.0
3lka,COc1ccc(S(N)(=O)=O)cc1,2.82,-4.528,-0.3773333333333333,-3.8487999999999993,0.5,0.0,2,5,10,0.0,0.6,187.22,0.3426,1,3,69.39,2,12,1,1,0.14285714285714285,0,0,0,0,354.7428077207099,3.090461034734354,32.233115410957936,0.7255281756519204,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.4015686274509804,0.0,0.0,1.0
3mfv,Nc1ncc(CC[C@H]([NH3+])C(=O)[O-])[nH]1,2.52,-3.997,-0.30746153846153845,-3.3974499999999996,0.5,0.0,2,5,10,0.0,0.6,184.199,-2.7150999999999987,3,4,122.47,4,13,1,1,0.42857142857142855,0,1,0,0,296.43757842988106,2.388177462664413,16.367550022502225,0.47024169937947163,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.9396078431372548,0.0,1.0,0.0
3mss,CNC(=O)[C@@H]([NH3+])Cc1ccc(OCc2ccccc2)cc1,4.66,-5.159,-0.24566666666666664,-4.385149999999999,0.5,0.0,2,5,10,0.0,0.6,285.367,1.1645999999999999,2,2,65.97,6,21,2,2,0.23529411764705882,0,0,1,0,567.1037963233429,1.883854819081772,16.476956090388473,0.836316378716647,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.851764705882353,0.0,1.0,0.0
3muz,CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,3.46,-4.769,-0.31793333333333335,-4.05365,0.5,0.0,2,5,10,0.0,0.6,238.305,-1.0721000000000003,4,6,90.15,3,15,1,0,1.0,1,1,0,0,198.9417252034181,2.6507672205343074,32.16677870393664,0.5003481649209556,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.9039215686274509,0.0,1.0,0.0
3myg,CC[N@H+](Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,10.7,-5.532,-0.1844,-4.7021999999999995,0.5,0.0,2,5,10,0.0,0.6,427.55800000000016,1.8036199999999991,4,7,108.46000000000001,8,30,4,4,0.4,0,4,1,0,1131.3098257306135,1.5968042696175038,32.13713275266467,0.34151979126029147,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.8188235294117647,0.0,0.0,1.0
3n7a,O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1,3.7,-6.272,-0.5226666666666667,-5.3312,0.5,0.0,2,5,10,0.0,0.6,173.14399999999998,-2.8508999999999993,3,5,100.82000000000001,1,12,1,0,0.5714285714285714,1,0,-1,0,223.83662511442935,2.8474038019765917,16.409633924081152,0.3703892465019724,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.6843137254901961,1.0,0.0,0.0
3n86,O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O)Nc1ccccc1,5.64,-9.671,-0.4204782608695652,-8.22035,0.5,0.0,2,5,10,0.0,0.6,320.321,-1.0617999999999996,4,6,129.92,5,23,2,1,0.375,1,0,-1,0,614.2562923630555,2.013260182574979,16.409813822206164,0.511623969650182,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.8133333333333332,1.0,0.0,0.0
3nox,Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+],8.66,-5.462,-0.19507142857142856,-4.6427,0.5,0.0,2,5,10,0.0,0.6,421.3080000000001,2.2258199999999997,1,4,87.37,3,28,4,3,0.3157894736842105,1,3,1,0,1060.1488712582286,1.8943469844853473,35.49683624783203,0.7028417650168957,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.8160784313725491,1.0,0.0,0.0
3nq3,CCCCCCCCCC(=O)[O-],3.78,-4.308,-0.359,-3.6618,0.5,0.0,2,5,10,0.0,0.6,171.26,1.8769999999999998,0,2,40.129999999999995,8,12,0,0,0.9,0,0,-1,0,110.40620687739317,2.86138733944056,16.365122478175948,0.523006751432249,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.45372549019607844,0.0,1.0,0.0
3nw9,Cc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O,9.0,-10.01,-0.26342105263157894,-8.5085,0.5,0.0,2,5,10,0.0,0.6,521.5050000000002,1.9574200000000004,5,9,162.85,6,38,5,4,0.23076923076923078,1,3,0,0,1522.8447428552363,1.2537157429209105,19.14214937676618,0.18852194902865188,1.0,1.0,0.0,0.0,1.0,0.0,1.0,0.8984313725490196,0.0,0.0,1.0
3oe5,O=C(NC/C=C/[C@H]1O[C@@H](Sc2ccncc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O,6.88,-8.464,-0.27303225806451614,-7.1944,0.5,0.0,2,5,10,0.0,0.6,449.44100000000014,0.9259999999999995,5,10,175.28,7,31,3,2,0.2631578947368421,1,2,0,0,987.618221451609,1.5730007742870349,32.166696935435745,0.17684727143827642,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.4152941176470588,0.0,0.0,1.0
3ov1,CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1,5.2,-6.206,-0.18252941176470588,-5.2751,0.5,0.0,2,5,10,0.0,0.6,497.4010000000003,-3.5643999999999965,5,9,245.9,12,34,2,1,0.42105263157894735,1,0,-2,0,1019.4937261781814,2.08944305144636,31.204463437316267,0.1789771288955167,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.9807843137254901,0.0,0.0,1.0
3owj,Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(O)cc12,6.07,-8.382,-0.39914285714285713,-7.1247,0.5,0.0,2,5,10,0.0,0.6,278.31100000000004,3.4850400000000015,3,2,68.88,0,21,4,4,0.11764705882352941,0,2,0,0,1086.974885521349,2.406613071595604,16.25470739606111,0.46064387238314003,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.48392156862745095,0.0,0.0,1.0
3ozt,O=C(NC/C=C/[C@H]1O[C@@H](n2ccc(=O)cc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O,4.13,-9.329,-0.30093548387096775,-7.9296500000000005,0.5,0.0,2,5,10,0.0,0.6,433.37300000000016,-0.22690000000000032,5,9,184.39,6,31,3,2,0.2631578947368421,1,2,0,0,1061.2835115895778,1.6219368507652994,16.62867390978635,0.1776407330871036,1.0,1.0,1.0,1.0,1.0,0.0,1.0,0.6925490196078431,1.0,0.0,0.0
3pe2,C#Cc1cccc(Nc2nc3cc(C(=O)[O-])ccc3c3cncnc23)c1,9.76,-9.545,-0.3671153846153846,-8.113249999999999,0.5,0.0,2,5,10,0.0,0.6,339.33400000000006,2.2664,1,6,90.83,3,26,4,4,0.0,0,2,-1,0,1211.5398973887104,1.9374304951913752,16.365569707175826,0.454718691502515,1.0,1.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,1.0
3pww,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,7.32,-10.24,-0.2089795918367347,-8.704,0.5,0.0,2,5,10,0.0,0.6,671.863,1.6753000000000051,6,6,167.95,12,49,5,3,0.5,2,2,1,0,1625.6024314296826,1.3531975435934802,16.27078119284141,0.171368953051957,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.3713725490196078,1.0,0.0,0.0
3pxf,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,4.43,-5.016,-0.23885714285714285,-4.2636,0.5,0.0,2,5,10,0.0,0.6,298.343,3.4875000000000016,1,4,69.23,3,21,3,3,0.0,0,0,-1,0,884.5489689025094,2.236542485621285,32.239783654615806,0.7514575015654318,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.43999999999999995,0.0,0.0,1.0
3s8o,CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1,6.85,-6.796,-0.1836756756756757,-5.7766,0.5,0.0,2,5,10,0.0,0.6,539.4820000000002,-2.3940999999999955,5,9,245.9,12,37,2,1,0.5,1,0,-2,0,1066.8048632820228,2.232679927616135,31.204463705902047,0.17746826150689265,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.4784313725490196,0.0,0.0,1.0
3su2,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,7.35,-10.891,-0.21354901960784314,-9.25735,0.5,0.0,2,5,10,0.0,0.6,729.8280000000001,3.6315000000000035,3,9,182.20999999999998,5,51,6,2,0.5714285714285714,4,3,0,0,1867.4082587241917,1.277648052379893,32.233369145600186,0.3873556235120273,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.30823529411764705,0.0,1.0,0.0
3su3,CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,9.13,-11.321,-0.21360377358490565,-9.62285,0.5,0.0,2,5,10,0.0,0.6,755.9350000000003,4.3823000000000025,3,9,182.21,6,53,6,2,0.6578947368421053,4,3,0,0,1895.876000235122,1.3079162022619473,32.23336926477147,0.38549021110859355,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.8627450980392157,0.0,0.0,1.0
3su5,CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,5.58,-10.761,-0.2030377358490566,-9.146849999999999,0.5,0.0,2,5,10,0.0,0.6,755.9350000000003,4.3823000000000025,3,9,182.21,6,53,6,2,0.6578947368421053,4,3,0,0,1895.876000235122,1.3079162022619473,32.23336926477147,0.38549021110859355,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.8627450980392157,0.0,0.0,1.0
3u9q,CCCCCCCCCC(=O)[O-],4.38,-3.758,-0.31316666666666665,-3.1943,0.5,0.0,2,5,10,0.0,0.6,171.26,1.8769999999999998,0,2,40.129999999999995,8,12,0,0,0.9,0,0,-1,0,110.40620687739317,2.86138733944056,16.365122478175948,0.523006751432249,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.45372549019607844,0.0,1.0,0.0
3udh,O=C1Nc2ccccc2[C@]12CC[NH2+]C2,2.85,-6.397,-0.45692857142857146,-5.43745,0.5,0.0,2,5,10,0.0,0.6,189.23799999999991,-0.15640000000000004,2,1,45.71,0,14,3,1,0.36363636363636365,2,2,1,0,394.0289343621288,2.183524646656387,16.151693165254663,0.5852069476730782,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.7831372549019607,1.0,0.0,0.0
3ueu,CCCCCCCCCCCC(=O)[O-],5.24,-3.966,-0.2832857142857143,-3.3711,0.5,0.0,2,5,10,0.0,0.6,199.31399999999996,2.6572000000000005,0,2,40.129999999999995,10,14,0,0,0.9166666666666666,0,0,-1,0,132.28341890015258,2.884064614706359,16.365124976706717,0.5073932680535612,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.9203921568627451,1.0,0.0,0.0
3uex,CCCCCCCCCCCCCCCCCC(=O)[O-],6.92,-4.615,-0.23075,-3.92275,0.5,0.0,2,5,10,0.0,0.6,283.47599999999994,4.997800000000004,0,2,40.129999999999995,16,20,0,0,0.9444444444444444,0,0,-1,0,201.59490309182667,2.938980066543728,16.365132494713635,0.3740076028491808,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.72,1.0,0.0,0.0
3uo4,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1,6.52,-8.191,-0.282448275862069,-6.962350000000001,0.5,0.0,2,5,10,0.0,0.6,381.4150000000001,3.9943000000000017,2,6,89.97,6,29,4,4,0.0,0,1,-1,0,1128.9500986843593,1.5507989815856202,16.365568026114587,0.524768058110415,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.667843137254902,1.0,0.0,0.0
3uri,CSCC[C@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],9.0,-6.516,-0.10024615384615385,-5.5386,0.5,0.0,2,5,10,0.0,0.6,926.1349999999998,-4.711400000000021,11,12,325.53999999999996,28,65,4,3,0.5581395348837209,1,3,1,0,1966.633155554874,1.4303991495427304,32.166366713414995,0.03275463123381961,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.7254901960784312,1.0,0.0,0.0
3vd4,CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,4.82,-5.318,-0.3545333333333333,-4.5203,0.5,0.0,2,5,10,0.0,0.6,238.305,-1.0721000000000003,4,6,90.15,3,15,1,0,1.0,1,1,0,0,198.9417252034181,2.6507672205343074,32.16677870393664,0.5003481649209556,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.9039215686274509,0.0,1.0,0.0
3vh9,Oc1cccc2cccnc12,6.24,-5.151,-0.46827272727272723,-4.378349999999999,0.5,0.0,2,5,10,0.0,0.6,145.16099999999997,1.9403999999999995,1,2,33.120000000000005,0,11,2,2,0.0,0,1,0,0,378.7244463345712,2.9131611636048604,16.255590082462046,0.614103356782718,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.824313725490196,0.0,0.0,1.0
4de1,O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2n[nH]cc2c1,5.96,-6.726,-0.29243478260869565,-5.717099999999999,0.5,0.0,2,5,10,0.0,0.6,305.301,1.9952999999999996,3,5,112.24000000000001,3,23,4,4,0.0,0,2,0,0,974.345344468351,1.594361898739542,16.149161785590664,0.535611777254623,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6788235294117646,1.0,0.0,0.0
4de2,C[NH+](C)Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,4.12,-6.941,-0.28920833333333335,-5.89985,0.5,0.0,2,5,10,0.0,0.6,323.38,0.7634999999999995,3,4,88.0,5,24,3,3,0.17647058823529413,0,1,1,0,828.6118737976273,1.7645462321333838,16.14916096748358,0.6468554482456673,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.4784313725490196,0.0,0.0,1.0
4des,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,5.85,-2.645,-0.13921052631578948,-2.24825,0.5,0.0,2,5,10,0.0,0.6,254.24099999999999,2.8712000000000013,2,4,70.67,1,19,3,3,0.0,0,1,0,0,803.4836768266102,2.3409958657668253,16.340743066372426,0.700091545915688,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.9231372549019607,0.0,1.0,0.0
4dew,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7.0,0.336,0.016,0.2856,0.5,0.0,2,5,10,0.0,0.6,286.23900000000003,2.2824000000000004,4,6,111.13000000000001,1,21,3,3,0.0,0,1,0,0,909.9162849554009,2.2943459565950697,16.341529074884875,0.5106223467843569,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.8105882352941176,1.0,0.0,0.0
4djr,CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1,11.52,-6.332,-0.1583,-5.3822,0.5,0.0,2,5,10,0.0,0.6,588.7520000000003,3.310100000000002,3,8,137.93,13,40,4,3,0.4642857142857143,1,2,0,0,1398.0602645822164,1.5281109401800135,32.2334467444541,0.27855741066632,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.9533333333333334,0.0,0.0,1.0
4g8m,[NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]1C(=O)[O-],7.89,-6.69,-0.5575,-5.6865000000000006,0.5,0.0,2,5,10,0.0,0.6,172.15999999999997,-3.8770999999999978,1,4,107.9,3,12,1,0,0.7142857142857143,1,0,-1,0,199.45191553287327,2.539931978898986,16.3717948242335,0.4693162519273523,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.3549019607843137,0.0,0.0,1.0
4gid,CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O,10.77,-10.097,-0.21482978723404253,-8.58245,0.5,0.0,2,5,10,0.0,0.6,666.8650000000002,1.9995000000000034,5,6,161.51999999999998,16,47,3,3,0.4,0,0,1,0,1599.1457446546078,1.9095671051646033,32.233258191364605,0.15722171181401656,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.6101960784313725,1.0,0.0,0.0
4gqq,CCOC(=O)/C=C/c1ccc(O)c(O)c1,2.89,-3.712,-0.24746666666666667,-3.1552000000000002,0.5,0.0,2,5,10,0.0,0.6,208.213,1.6741,2,4,66.76,3,15,1,1,0.18181818181818182,0,0,0,0,382.17435329557674,2.723145801892708,16.531399298833783,0.45021657440594665,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5662745098039215,1.0,0.0,0.0
4tmn,CC(C)C[C@H](N[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-],10.17,-7.337,-0.20380555555555555,-6.23645,0.5,0.0,2,5,10,0.0,0.6,517.5190000000002,1.2939000000000012,3,7,159.72,13,36,2,2,0.4,0,0,-2,0,1050.133066786163,2.2102410308134854,31.183703173487096,0.3352668319587431,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.40431372549019606,1.0,0.0,0.0