"molecule_id","FCFP4_1024b271","FCFP4_1024b280","FCFP4_1024b118","FCFP4_1024b182","FCFP4_1024b31","FCFP4_1024b420","FCFP4_1024b5","FCFP4_1024b55","FCFP4_1024b614","FCFP4_1024b714","FCFP4_1024b967","FCFP4_1024b991","FCFP4_1024b193","FCFP4_1024b644","FCFP4_1024b18","FCFP4_1024b107","FCFP4_1024b492","FCFP4_1024b54","FCFP4_1024b680","FCFP4_1024b71","FCFP4_1024b10","FCFP4_1024b804","FCFP4_1024b458","FCFP4_1024b521","FCFP4_1024b529","FCFP4_1024b971","FCFP4_1024b453","FCFP4_1024b641","FCFP4_1024b83","FCFP4_1024b858","FCFP4_1024b917","FCFP4_1024b1","FCFP4_1024b100","FCFP4_1024b1000","FCFP4_1024b1001","FCFP4_1024b1002","FCFP4_1024b1003","FCFP4_1024b1004","FCFP4_1024b1005","FCFP4_1024b1006","FCFP4_1024b1007","FCFP4_1024b1008","FCFP4_1024b1009","FCFP4_1024b101","FCFP4_1024b1010","FCFP4_1024b1011","FCFP4_1024b1012","FCFP4_1024b1013","FCFP4_1024b1014","FCFP4_1024b1015","FCFP4_1024b1016","FCFP4_1024b1017","FCFP4_1024b1018","FCFP4_1024b1019","FCFP4_1024b102","FCFP4_1024b1020","FCFP4_1024b1021","FCFP4_1024b1022","FCFP4_1024b1023","FCFP4_1024b1024","FCFP4_1024b103","FCFP4_1024b104","FCFP4_1024b105","FCFP4_1024b106","FCFP4_1024b108","FCFP4_1024b109","FCFP4_1024b11","FCFP4_1024b110","FCFP4_1024b111","FCFP4_1024b112","FCFP4_1024b113","FCFP4_1024b114","FCFP4_1024b115","FCFP4_1024b116","FCFP4_1024b117","FCFP4_1024b119","FCFP4_1024b12","FCFP4_1024b120","FCFP4_1024b121","FCFP4_1024b122","FCFP4_1024b123","FCFP4_1024b124","FCFP4_1024b125","FCFP4_1024b126","FCFP4_1024b127","FCFP4_1024b128","FCFP4_1024b129","FCFP4_1024b13","FCFP4_1024b130","FCFP4_1024b131","FCFP4_1024b132","FCFP4_1024b133","FCFP4_1024b134","FCFP4_1024b135","FCFP4_1024b136","FCFP4_1024b137","FCFP4_1024b138","FCFP4_1024b139","FCFP4_1024b14","FCFP4_1024b140","FCFP4_1024b141","FCFP4_1024b142","pXC50"
{1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,22 1,32 1,103 6.699}
{0 CHEMBL124454,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,103 7.301}
{0 CHEMBL124810,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,103 6.046}
{0 CHEMBL124812,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,32 1,98 1,103 5.658}
{0 CHEMBL125259,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,103 5.509}
{0 CHEMBL125307,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,103 6.602}
{0 CHEMBL127435,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,32 1,98 1,103 5.921}
{0 CHEMBL127885,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,103 6.398}
{0 CHEMBL1454208,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.18}
{0 CHEMBL2046669,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.824}
{0 CHEMBL2046670,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4}
{0 CHEMBL2046672,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.114}
{0 CHEMBL2046673,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,54 1,77 1,103 5.237}
{0 CHEMBL2046674,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,77 1,103 5.538}
{0 CHEMBL2046675,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4.523}
{0 CHEMBL2046677,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,54 1,103 4}
{0 CHEMBL2046678,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.77}
{0 CHEMBL2046679,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.387}
{0 CHEMBL2046680,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.824}
{0 CHEMBL2046681,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,54 1,77 1,98 1,103 5.469}
{0 CHEMBL2046683,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,77 1,103 5.469}
{0 CHEMBL2046684,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.658}
{0 CHEMBL2046685,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4.481}
{0 CHEMBL2047506,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 5.721}
{0 CHEMBL2047507,15 1,16 1,18 1,19 1,20 1,21 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,96 1,103 4.292}
{0 CHEMBL2047508,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,86 1,103 4}
{0 CHEMBL2047509,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4}
{0 CHEMBL2047510,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4}
{0 CHEMBL2047511,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 5.886}
{0 CHEMBL2047512,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4}
{0 CHEMBL2047513,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4}
{0 CHEMBL2047514,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4}
{0 CHEMBL2047515,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,100 1,103 4}
{0 CHEMBL2047516,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 5.237}
{0 CHEMBL2047517,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4}
{0 CHEMBL2047518,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4.268}
{0 CHEMBL2047519,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,103 4}
{0 CHEMBL2047520,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,98 1,103 4}
{0 CHEMBL2047521,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,98 1,103 4}
{0 CHEMBL2047522,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,98 1,103 4.108}
{0 CHEMBL2047523,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,54 1,77 1,103 4.456}
{0 CHEMBL2047524,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,98 1,103 4.31}
{0 CHEMBL2047846,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,32 1,53 1,103 4.032}
{0 CHEMBL2164048,16 1,18 1,22 1,27 1,32 1,103 5.09}
{0 CHEMBL2337981,14 1,17 1,19 1,20 1,21 1,32 1,103 4.481}
{0 CHEMBL298475,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,103 6.921}
{0 CHEMBL330993,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,15 1,17 1,21 1,22 1,32 1,54 1,96 1,103 4.237}
{0 CHEMBL338171,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,98 1,103 5.959}
{0 CHEMBL338273,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,54 1,96 1,103 5.161}
{0 CHEMBL340025,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,32 1,98 1,103 6.155}
{0 CHEMBL340236,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,103 6.357}
{0 CHEMBL340910,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,17 1,21 1,32 1,103 6.62}
{0 CHEMBL402146,15 1,16 1,18 1,19 1,20 1,22 1,23 1,24 1,25 1,26 1,27 1,28 1,29 1,30 1,31 1,32 1,98 1,103 4.387}
{0 CHEMBL42205,17 1,22 1,32 1,98 1,103 5.699}
{0 CHEMBL434045,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,54 1,96 1,103 5.301}
{0 CHEMBL44297,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,14 1,17 1,21 1,22 1,32 1,54 1,96 1,103 4.352}