jglaser/protein_ligand_contacts · Datasets at Hugging Face

seq stringlengths 24 4.72k	smiles stringlengths 4 443	affinity_uM float32 0 400k	neg_log10_affinity_M float32 0.4 15.2	affinity float32 -3.14 4.69	contacts_5A sequence	contacts_8A sequence	contacts_11A sequence	contacts_15A sequence
MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTHKETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQLNQLHERWQEEKAG	CCCC(=O)NC1C[NH2+]C(CO)C(O)C1O	23.200001	4.634512	-0.903661	[ 15374, 15376, 15377, 16400, 16401, 31757, 31758, 31760, 31761, 31763, 31765, 31767, 31769, 32793, 35856, 35857, 35859, 59918, 59920, 59921, 59923, 59925, 66049, 66050, 66051, 66052, 66055, 66561, 66562, 66563, 66564, 66567, 68097, 68098, 68099, 68100, 68103, 68105, 68106, 68115, 68117, 68119, 68121, 83463, 83465, 83466, 83470, 83472, 83475, 83477, 83479, 83481, 83970, 83971, 83972, 83975, 83977, 83978, 83980, 83987, 83991, 83993, 86017, 86018, 86019, 107529, 107530, 107532, 107533, 107534, 107536, 107539, 107541, 107543, 107545, 127500, 127501, 127502, 127504, 127505, 129036, 129037, 141837, 141838, 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SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL	CC(C)c1cccc(C(C)C)c1O	460	3.337242	-1.589466	[ 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SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL	CC(C)c1cccc(C(C)C)c1O	460	3.337242	-1.589466	[ 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RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE	CC1[NH2+]C(CNC(=O)C(c2ccccc2)C2CCCC2)C(O)C(O)C1O	0.000054	10.266001	2.07344	[ 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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR	O=P(O)(O)Cc1cccc2cccnc12	22.299999	4.651695	-0.894577	[ 16398, 16399, 16400, 16402, 16403, 16404, 16406, 19470, 19471, 29706, 29707, 29709, 29710, 29711, 44547, 44549, 44552, 45571, 45573, 45576, 45578, 46593, 46595, 46597, 46600, 46602, 46605, 47105, 47112, 85505, 85507, 85509, 85512, 98305, 98307, 98312, 104449, 104451, 104453, 104456, 104458, 104459, 104463, 104464, 104466, 104467, 104468, 104469, 104470, 119809, 119811, 119816, 119821 ]	[ 15373, 15374, 15375, 15886, 15887, 16394, 16395, 16397, 16398, 16399, 16400, 16402, 16403, 16404, 16405, 16406, 16910, 16911, 16912, 16914, 16915, 16916, 16918, 17934, 17935, 18958, 19457, 19466, 19467, 19469, 19470, 19471, 19472, 19474, 19475, 19476, 19477, 19478, 19969, 19981, 19982, 20481, 20483, 20488, 20490, 20493, 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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE	CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O	0.015	7.823909	0.782422	[ 41483, 41484, 41485, 41995, 41996, 41997, 41998, 42508, 42509, 42510, 42511, 43012, 43017, 43019, 43020, 43021, 43022, 43023, 43059, 43062, 81409, 81417, 81419, 81421, 81422, 81423, 89127, 89128, 89129, 89131, 89637, 89639, 89640, 89641, 89643, 89645, 89646, 90137, 90140, 90144, 90146, 90148, 90149, 90151, 90152, 90153, 90157, 90158, 90160, 90648, 90649, 90652, 90656, 90658, 90660, 90661, 90670, 90672, 91168, 92192, 92194, 92205, 92206, 92208, 101416, 101417, 101419, 101421, 101422, 101424, 101929, 101931, 101933, 101934, 101936, 101942, 102401, 102402, 102404, 102407, 102409, 102414, 102415, 102418, 102422, 102434, 102436, 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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE	CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O	0.015	7.823909	0.782422	[ 41483, 41484, 41485, 41995, 41996, 41997, 41998, 42508, 42509, 42510, 42511, 43012, 43017, 43019, 43020, 43021, 43022, 43023, 43059, 43062, 81409, 81417, 81419, 81421, 81422, 81423, 89127, 89128, 89129, 89131, 89637, 89639, 89640, 89641, 89643, 89645, 89646, 90137, 90140, 90144, 90146, 90148, 90149, 90151, 90152, 90153, 90157, 90158, 90160, 90648, 90649, 90652, 90656, 90658, 90660, 90661, 90670, 90672, 91168, 92192, 92194, 92205, 92206, 92208, 101416, 101417, 101419, 101421, 101422, 101424, 101929, 101931, 101933, 101934, 101936, 101942, 102401, 102402, 102404, 102407, 102409, 102414, 102415, 102418, 102422, 102434, 102436, 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NPPPPETSNPNRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE	CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C	1.4	5.853872	-0.259043	[ 19474, 19498, 19505, 19508, 19510, 19983, 19985, 19986, 19987, 19989, 20012, 20014, 20015, 20017, 20527, 21508, 21509, 21511, 21513, 21515, 21516, 21518, 21519, 21521, 21522, 21553, 21554, 21556, 21558, 22027, 22028, 22030, 22031, 22540, 22542, 22543, 22545, 22546, 22572, 22574, 22575, 23047, 23051, 23052, 23054, 23055, 23057, 23089, 23090, 24579, 24583, 24585, 24587, 25093, 25095, 25099, 25100, 25102, 25103, 25105, 25106, 25107, 25109, 25127, 25130, 25137, 25138, 25140, 25142, 26129, 26130, 26131, 26133, 26134, 26136, 26138, 26141, 26143, 26144, 26147, 26149, 26151, 26156, 26158, 27674, 27677, 27694, 27695, 47645, 47663, 49178, 49181, 49183, 49184, 49187, 49688, 49690, 49693, 49695, 49696, 49699, 49701, 49708, 49710, 49711, 52755, 52757, 52758, 52760, 52762, 52765, 52767, 52768, 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NPPPPETSNPNRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE	CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C	1.4	5.853872	-0.259043	[ 19474, 19498, 19505, 19508, 19510, 19983, 19985, 19986, 19987, 19989, 20012, 20014, 20015, 20017, 20527, 21508, 21509, 21511, 21513, 21515, 21516, 21518, 21519, 21521, 21522, 21553, 21554, 21556, 21558, 22027, 22028, 22030, 22031, 22540, 22542, 22543, 22545, 22546, 22572, 22574, 22575, 23047, 23051, 23052, 23054, 23055, 23057, 23089, 23090, 24579, 24583, 24585, 24587, 25093, 25095, 25099, 25100, 25102, 25103, 25105, 25106, 25107, 25109, 25127, 25130, 25137, 25138, 25140, 25142, 26129, 26130, 26131, 26133, 26134, 26136, 26138, 26141, 26143, 26144, 26147, 26149, 26151, 26156, 26158, 27674, 27677, 27694, 27695, 47645, 47663, 49178, 49181, 49183, 49184, 49187, 49688, 49690, 49693, 49695, 49696, 49699, 49701, 49708, 49710, 49711, 52755, 52757, 52758, 52760, 52762, 52765, 52767, 52768, 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PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNLPQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	0.00324	8.489455	1.134264	[ 4116, 11777, 11778, 11780, 11788, 11792, 11793, 11795, 11796, 12801, 12802, 12804, 12807, 12809, 12810, 12812, 12814, 12816, 12817, 12826, 12827, 12844, 12852, 13826, 13828, 13830, 13831, 13833, 13834, 13836, 13838, 13840, 13841, 13843, 13844, 13850, 13851, 13856, 14338, 14342, 14343, 14345, 14346, 14348, 14350, 14355, 14362, 14363, 14366, 14368, 14369, 14371, 14372, 14373, 14374, 14377, 14380, 14386, 14388, 14389, 14390, 14392, 14394, 14395, 14875, 14880, 14881, 14883, 14884, 14885, 14886, 14901, 14902, 14904, 14906, 14907, 15392, 15393, 15395, 15396, 15397, 15398, 15413, 15414, 15416, 15418, 15908, 15925, 15928, 16417, 16419, 16420, 16421, 16422, 16428, 16434, 16436, 16437, 16438, 16440, 16442, 16443, 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MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTHKETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQLNQLHERWQEEKAG

CCCC(=O)NC1C[NH2+]C(CO)C(O)C1O

23.200001

4.634512

-0.903661

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MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTHKETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQLNQLHERWQEEKAG

CCCC(=O)NC1C[NH2+]C(CO)C(O)C1O

23.200001

4.634512

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QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS

CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1

0.25

6.60206

0.136488

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SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSTDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR

CC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O

13.2

4.879426

-0.774186

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LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL

O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCCCC4)cn3)nccc12

0.038

7.420217

0.569009

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KIIHLTDDSFDTDVLKADGAILVDFWAEWSGPSKMIAPILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKEFLDANLAAAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASKRKTSRVMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLVQLQESGGGLVQAGGSLRLSCAASGSIFSINTMGWYRQAPGKQRELVAAIHSGGSTNYANSVKGRFTISRDNAANTVYLQMNSLKPEDTAVYYCNVKDYGAVLYEYDYWGQGTQVTVSS

CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1

0.0024

8.619789

1.203166

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GATSWLDGSGQIHLRIYSLQQSNGKLLERCWDSNKWYDGALTNQFSAISGAGATSWLDSSGQIHIRVYAIGTDGKIIELCWDKDKWYSGALTGQFYGASTPDATSWLDKNGQIHIRVYAYNQDNVQKEYCWDGSKWYVGAYTEGATSWLDGSGQIHLRIYSLQQSNGKLLERCWDSNKWYDGALTNQFSAISGAGATSWLDSSGQIHIRVYAIGTDGKIIELCWDKDKWYSGALTGQFYGASTPDATSWLDKNGQIHIRVYAYNQDNVQKEYCWDGSKWYVGAYTEGATSWLDGSGQIHLRIYSLQQSNGKLLERCWDSNKWYDGALTNQFSAISGAGATSWLDSSGQIHIRVYAIGTDGKIIELCWDKDKWYSGALTGQFYGASTPDATSWLDKNGQIHIRVYAYNQDNVQKEYCWDGSKWYVGAYTEGATSWLDGSGQIHLRIYSLQQSNGKLLERCWDSNKWYDGALTNQFSAISGAGATSWLDSSGQIHIRVYAIGTDGKIIELCWDKDKWYSGALTGQFYGASTPDATSWLDKNGQIHIRVYAYNQDNVQKEYCWDGSKWYVGAYTE

COC1OC(C)C(O)C(O)C1O

0.86

6.065502

-0.147165

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SRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASRQFRRIKGEVTLLSRLHHENIVRYYNAWIENAVHYLYIQMEYCEASTLRDTIDQGLYRDTVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIGDFGLATDHLAFSEALYVSPEYNQKVDLFSLGIIFFEMSYHPMVTASERIFVLNQLRDPTSPKFPEDFDDGEHAKQKSVISWLLNHDPAKRPTATELLKSELLPPP

COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F

0.0024

8.619789

1.203166

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MAPGGYVAPKAVWLPAVKAKGLEISGTFTHRQGHIYMEMNFTNKALQHMTDFAIQFNKNSFGVIPSTPLAIHTPLMPNQSIDVSLPLNTLGPVMKMEPLNNLQVAVKNNIDVFYFSCLIPLNVLFVEDGKMERQVFLATWKDIPNENELQFQIKECHLNADTVSSKLQNNNVYTIAKRNVEGQDMLYQSLKLTNGIWILAELRIQPGNPNYTLSLKCRAPEVSQYIYQVYDSILKNGGYVAPKAVWLPAVKAKGLEISGTFTHRQGHIYMEMNFTNKALQHMTDFAIQFNKNSFGVIPSTPLAIHTPLMPNQSIDVSLPLNTLGPVMKMEPLNNLQVAVKNNIDVFYFSCLIPLNVLFVEDGKMERQVFLATWKDIPNENELQFQIKECHLNADTVSSKLQNNNVYTIAKRNVEGQDMLYQSLKLTNGIWILAELRIQPGNPNYTLSLKCRAPEVSQYIYQVYDSILKN

CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O

46

4.337242

-1.060813

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CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(=N)N)C(C)O)C(C)O)C(=O)O

0.23

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21103, 21105, 21107, 21108, 21111, 21113, 21115, 21116, 21118, 21119, 21122, 21124, 21126, 21127, 21129, 21130, 21133, 21135, 21137, 21148, 21150, 21152, 21154, 21156, 21158, 21160, 21537, 21543, 21554, 21555, 21558, 21560, 21562, 21563, 21564, 21565, 21566, 21569, 21571, 21573, 21574, 21577, 21579, 21581, 21582, 21583, 21584, 21585, 21588, 21590, 21592, 21593, 21596, 21598, 21600, 21601, 21604, 21606, 21608, 21609, 21610, 21611, 21612, 21615, 21617, 21619, 21620, 21623, 21625, 21627, 21628, 21630, 21631, 21634, 21636, 21638, 21639, 21641, 21642, 21645, 21647, 21649, 21651, 21654, 21660, 21662, 21664, 21666, 21668, 21670, 21672, 22017, 22018, 22020, 22024, 22025, 22030, 22032, 22034, 22039, 22041, 22042, 22045, 22047, 22049, 22050, 22053, 22055, 22057, 22058, 22059, 22062, 22064, 22066, 22067, 22070, 22072, 22074, 22075, 22076, 22077, 22078, 22081, 22083, 22085, 22086, 22089, 22091, 22093, 22094, 22095, 22096, 22097, 22100, 22102, 22104, 22105, 22108, 22110, 22112, 22113, 22116, 22118, 22120, 22121, 22122, 22123, 22124, 22127, 22129, 22131, 22132, 22135, 22137, 22139, 22140, 22142, 22143, 22146, 22148, 22150, 22151, 22153, 22154, 22157, 22159, 22161, 22163, 22174, 22176, 22178, 22180, 22182, 22184, 22529, 22530, 22532, 22534, 22536, 22537, 22540, 22542, 22544, 22546, 22551, 22553, 22554, 22557, 22559, 22561, 22562, 22565, 22567, 22569, 22570, 22571, 22574, 22576, 22578, 22579, 22582, 22584, 22586, 22587, 22588, 22589, 22590, 22593, 22595, 22597, 22598, 22601, 22603, 22605, 22606, 22607, 22608, 22609, 22612, 22614, 22616, 22617, 22620, 22622, 22624, 22625, 22628, 22630, 22632, 22633, 22634, 22635, 22636, 22639, 22641, 22643, 22644, 22647, 22649, 22651, 22652, 22654, 22655, 22658, 22660, 22662, 22686, 22688, 22690, 22692, 22694, 22696, 22698, 23041, 23042, 23044, 23046, 23048, 23049, 23052, 23054, 23056, 23057, 23058, 23060, 23063, 23065, 23066, 23069, 23071, 23073, 23074, 23077, 23079, 23081, 23082, 23083, 23086, 23088, 23090, 23091, 23094, 23096, 23098, 23099, 23100, 23101, 23102, 23105, 23107, 23109, 23110, 23113, 23115, 23117, 23118, 23119, 23120, 23121, 23124, 23126, 23128, 23129, 23132, 23134, 23136, 23137, 23140, 23142, 23144, 23145, 23146, 23147, 23148, 23151, 23153, 23155, 23156, 23159, 23161, 23163, 23164, 23166, 23167, 23170, 23198, 23200, 23202, 23204, 23206, 23208, 23210, 23213, 23215, 23553, 23554, 23556, 23558, 23560, 23561, 23564, 23566, 23568, 23569, 23570, 23572, 23575, 23577, 23578, 23581, 23583, 23585, 23586, 23589, 23591, 23593, 23594, 23595, 23598, 23600, 23602, 23603, 23606, 23608, 23610, 23611, 23612, 23613, 23614, 23617, 23619, 23621, 23622, 23625, 23627, 23629, 23630, 23631, 23632, 23633, 23636, 23638, 23640, 23641, 23644, 23646, 23648, 23649, 23652, 23654, 23656, 23657, 23658, 23659, 23660, 23663, 23665, 23667, 23668, 23671, 23673, 23710, 23712, 23714, 23716, 23718, 23720, 23722, 23725, 23727, 24065, 24066, 24068, 24070, 24072, 24073, 24076, 24078, 24080, 24081, 24082, 24084, 24087, 24089, 24090, 24093, 24095, 24097, 24098, 24101, 24103, 24105, 24106, 24107, 24110, 24112, 24114, 24115, 24118, 24120, 24122, 24123, 24124, 24125, 24133, 24134, 24137, 24139, 24141, 24142, 24143, 24144, 24145, 24148, 24150, 24152, 24153, 24156, 24158, 24160, 24171, 24172, 24175, 24177, 24222, 24226, 24228, 24230, 24232, 24234, 24237, 24239, 24577, 24578, 24580, 24582, 24584, 24585, 24588, 24590, 24592, 24593, 24594, 24596, 24599, 24601, 24602, 24605, 24607, 24609, 24610, 24613, 24615, 24617, 24618, 24619, 24622, 24624, 24626, 24627, 24630, 24632, 24634, 24635, 24636, 24637, 24638, 24641, 24643, 24645, 24646, 24649, 24651, 24653, 24654, 24655, 24656, 24657, 24660, 24662, 24664, 24665, 24668, 24670, 24672, 24673, 24676, 24678, 24680, 24682, 24683, 24684, 24687, 24689, 24695, 24734, 24736, 24738, 24740, 24742, 24744, 24746, 24749, 24751, 25089, 25090, 25092, 25094, 25096, 25097, 25100, 25102, 25104, 25105, 25106, 25108, 25111, 25113, 25114, 25117, 25119, 25121, 25122, 25125, 25127, 25129, 25130, 25131, 25134, 25136, 25138, 25139, 25142, 25144, 25146, 25147, 25148, 25157, 25158, 25161, 25163, 25165, 25166, 25167, 25168, 25169, 25172, 25174, 25176, 25177, 25180, 25250, 25252, 25254, 25256, 25258, 25261, 25263, 25601, 25602, 25604, 25606, 25608, 25609, 25612, 25614, 25616, 25617, 25618, 25620, 25623, 25625, 25626, 25629, 25631, 25633, 25634, 25637, 25639, 25641, 25642, 25643, 25646, 25648, 25650, 25651, 25654, 25656, 25669, 25670, 25673, 25677, 25678, 25679, 25680, 25681, 25686, 25764, 25766, 25768, 25770, 25773, 25775, 26113, 26114, 26116, 26118, 26120, 26121, 26124, 26126, 26128, 26129, 26130, 26132, 26135, 26137, 26138, 26141, 26143, 26145, 26146, 26149, 26151, 26153, 26154, 26155, 26158, 26160, 26162, 26163, 26166, 26168, 26170, 26181, 26182, 26185, 26276, 26278, 26280, 26282, 26285, 26287, 26625, 26626, 26628, 26630, 26632, 26633, 26636, 26638, 26640, 26641, 26642, 26644, 26647, 26649, 26650, 26653, 26655, 26657, 26658, 26665, 26666, 26667, 26670, 26672, 26794, 26797, 26799, 27137, 27138, 27140, 27142, 27144, 27145, 27148, 27150, 27152, 27153, 27154, 27161, 27162, 27165, 27184, 27306, 27309, 27311, 27649, 27650, 27652, 27654, 27656, 27657, 27660, 27662, 27664, 27665, 27666, 27668, 27671, 27673, 27674, 27677, 27679, 27681, 27682, 27690, 27691, 27694, 27696, 27812, 27814, 27816, 27818, 27821, 27823, 28161, 28162, 28164, 28166, 28168, 28169, 28172, 28174, 28176, 28177, 28178, 28180, 28183, 28185, 28186, 28189, 28191, 28193, 28194, 28202, 28203, 28208, 28324, 28326, 28328, 28330, 28333, 28335, 28673, 28674, 28676, 28678, 28680, 28681, 28684, 28686, 28688, 28689, 28690, 28695, 28697, 28698, 28701, 28703, 28705, 28706, 28711, 28714, 28715, 28718, 28720, 28726, 28836, 28838, 28840, 28842, 28845, 28847, 29185, 29186, 29188, 29190, 29192, 29193, 29196, 29198, 29200, 29201, 29209, 29210, 29213, 29215, 29227, 29230, 29232, 29348, 29354, 29357, 29359, 29697, 29698, 29700, 29702, 29704, 29705, 29708, 29710, 29712, 29725, 29866, 29869, 29871, 30209, 30210, 30212, 30214, 30216, 30378, 30381, 30383, 30722, 30724, 30726, 30890, 30893, 30895, 31236, 31405, 31745, 31746, 31748, 31750, 31752, 31753, 31756, 31758, 31760, 31761, 31762, 31764, 31767, 31769, 31770, 31773, 31775, 31777, 31778, 31781, 31783, 31785, 31786, 31787, 31790, 31792, 31794, 31795, 31798, 31800, 31813, 31821, 31822, 31823, 31824, 31825, 31828, 31830, 31908, 31910, 31912, 31914, 31917, 31919, 32257, 32258, 32260, 32262, 32264, 32265, 32270, 32272, 32281, 32282, 32285, 32287, 32289, 32295, 32298, 32299, 32302, 32304, 32310, 32333, 32334, 32335, 32336, 32337, 32340, 32342, 32420, 32422, 32424, 32426, 32429, 32431, 32769, 32770, 32772, 32774, 32776, 32777, 32780, 32782, 32784, 32785, 32786, 32788, 32791, 32793, 32794, 32797, 32799, 32801, 32802, 32805, 32807, 32809, 32810, 32811, 32814, 32816, 32818, 32819, 32822, 32824, 32826, 32837, 32838, 32841, 32843, 32845, 32846, 32847, 32848, 32849, 32852, 32854, 32856, 32932, 32934, 32936, 32938, 32941, 32943, 33281, 33282, 33284, 33286, 33288, 33289, 33292, 33294, 33296, 33297, 33303, 33305, 33306, 33309, 33311, 33313, 33314, 33317, 33319, 33321, 33322, 33323, 33326, 33328, 33330, 33331, 33334, 33336, 33338, 33349, 33350, 33353, 33355, 33357, 33358, 33359, 33360, 33361, 33364, 33366, 33368, 33388, 33391, 33393, 33444, 33446, 33448, 33450, 33453, 33455, 33793, 33794, 33796, 33798, 33800, 33801, 33804, 33806, 33808, 33815, 33817, 33818, 33821, 33823, 33825, 33826, 33829, 33831, 33833, 33834, 33835, 33838, 33840, 33842, 33843, 33846, 33848, 33850, 33851, 33861, 33862, 33865, 33867, 33869, 33870, 33871, 33872, 33873, 33876, 33878, 33880, 33881, 33884, 33900, 33903, 33905, 33956, 33958, 33960, 33962, 33965, 33967, 34305, 34306, 34308, 34310, 34312, 34313, 34316, 34318, 34320, 34329, 34330, 34333, 34335, 34337, 34338, 34341, 34343, 34345, 34346, 34347, 34350, 34352, 34354, 34355, 34358, 34360, 34362, 34363, 34364, 34373, 34374, 34377, 34379, 34381, 34382, 34383, 34384, 34385, 34388, 34390, 34392, 34393, 34396, 34398, 34400, 34401, 34404, 34406, 34408, 34409, 34410, 34411, 34412, 34415, 34417, 34423, 34462, 34466, 34468, 34470, 34472, 34474, 34477, 34479, 34817, 34818, 34820, 34822, 34824, 34825, 34828, 34830, 34832, 34833, 34834, 34836, 34839, 34841, 34842, 34845, 34847, 34849, 34850, 34853, 34855, 34857, 34858, 34859, 34862, 34864, 34866, 34867, 34870, 34872, 34874, 34875, 34876, 34877, 34885, 34886, 34889, 34891, 34893, 34894, 34895, 34896, 34897, 34900, 34902, 34904, 34905, 34908, 34910, 34912, 34922, 34923, 34924, 34927, 34929, 34935, 34980, 34982, 34984, 34986, 34989, 34991, 35329, 35330, 35332, 35334, 35336, 35353, 35354, 35357, 35359, 35361, 35362, 35367, 35376, 35378, 35379, 35382, 35384, 35386, 35397, 35398, 35401, 35403, 35405, 35406, 35407, 35408, 35409, 35412, 35414, 35416, 35420, 35434, 35435, 35436, 35439, 35441, 35492, 35494, 35496, 35498, 35501, 35841, 35842, 35844, 35846, 35848, 35866, 35869, 35871, 35873, 35894, 35917, 35919, 35920, 35921, 35924, 35926, 35953, 36004, 36006, 36008, 36010, 36013, 36015, 36353, 36354, 36356, 36358, 36360, 36361, 36364, 36366, 36368, 36369, 36377, 36378, 36381, 36383, 36385, 36386, 36389, 36391, 36403, 36406, 36410, 36516, 36518, 36520, 36522, 36525, 36527, 36865, 36866, 36868, 36870, 37030, 37034, 37037, 37039, 37889, 37890, 37892, 37894, 37896, 37914, 37917, 37919, 38052, 38054, 38056, 38058, 38063, 38401, 38402, 38404, 38431, 38454, 38458, 38459, 38484, 38513, 38564, 38566, 38568, 38913, 38914, 38916, 38918, 38920, 38921, 38924, 38926, 38928, 38929, 38930, 38932, 38935, 38937, 38938, 38941, 38943, 38945, 38946, 38949, 38951, 38953, 38954, 38955, 38960, 38962, 38963, 38966, 38968, 38970, 38971, 38972, 38973, 38974, 38981, 38982, 38985, 38987, 38989, 38990, 38991, 38992, 38993, 38996, 38998, 39000, 39001, 39004, 39006, 39008, 39014, 39018, 39019, 39020, 39023, 39025, 39028, 39031, 39036, 39076, 39078, 39080, 39082, 39085, 39087, 39425, 39426, 39428, 39450, 39453, 39455, 39457, 39458, 39474, 39475, 39478, 39480, 39482, 39483, 39484, 39485, 39493, 39494, 39497, 39499, 39501, 39502, 39503, 39504, 39505, 39508, 39510, 39512, 39513, 39516, 39518, 39520, 39521, 39526, 39528, 39529, 39530, 39531, 39532, 39535, 39537, 39539, 39540, 39543, 39548, 39588, 39590, 39592, 39937, 39938, 39940, 39961, 39962, 39965, 39967, 39969, 39970, 39973, 39975, 39977, 39986, 39987, 39990, 39992, 39994, 39995, 39996, 39997, 39998, 40001, 40003, 40005, 40006, 40009, 40011, 40013, 40014, 40015, 40016, 40017, 40020, 40022, 40024, 40025, 40028, 40030, 40032, 40033, 40036, 40038, 40040, 40041, 40042, 40043, 40044, 40047, 40049, 40051, 40052, 40055, 40057, 40059, 40060, 40062, 40063, 40066, 40094, 40096, 40098, 40100, 40102, 40104, 40449, 40450, 40452, 40454, 40456, 40457, 40460, 40462, 40464, 40465, 40466, 40468, 40471, 40473, 40474, 40477, 40479, 40481, 40482, 40485, 40487, 40489, 40490, 40491, 40494, 40496, 40498, 40499, 40502, 40504, 40506, 40507, 40508, 40509, 40510, 40513, 40515, 40517, 40518, 40521, 40523, 40525, 40526, 40527, 40528, 40529, 40532, 40534, 40536, 40537, 40540, 40542, 40544, 40545, 40548, 40550, 40552, 40553, 40554, 40555, 40556, 40559, 40561, 40563, 40564, 40567, 40569, 40571, 40572, 40574, 40575, 40578, 40580, 40583, 40606, 40608, 40610, 40612, 40614, 40616, 40618, 40621, 40623, 40961, 40962, 40964, 40966, 40968, 40969, 40972, 40974, 40976, 40977, 40978, 40980, 40983, 40985, 40986, 40989, 40991, 40993, 40994, 40997, 40999, 41001, 41002, 41003, 41006, 41008, 41010, 41011, 41014, 41016, 41018, 41019, 41020, 41021, 41022, 41025, 41027, 41029, 41030, 41033, 41035, 41037, 41038, 41039, 41040, 41041, 41044, 41046, 41048, 41049, 41052, 41054, 41056, 41057, 41060, 41062, 41064, 41065, 41066, 41067, 41068, 41071, 41073, 41075, 41076, 41079, 41081, 41083, 41084, 41086, 41087, 41090, 41092, 41094, 41095, 41097, 41098, 41101, 41103, 41105, 41107, 41116, 41118, 41120, 41122, 41124, 41126, 41128, 41130, 41133, 41135, 41473, 41474, 41476, 41478, 41480, 41481, 41484, 41486, 41488, 41489, 41490, 41492, 41495, 41497, 41498, 41501, 41503, 41505, 41506, 41509, 41511, 41513, 41514, 41515, 41518, 41520, 41522, 41523, 41526, 41528, 41530, 41531, 41532, 41533, 41534, 41537, 41539, 41541, 41542, 41545, 41547, 41549, 41550, 41551, 41552, 41553, 41556, 41558, 41560, 41561, 41564, 41566, 41568, 41569, 41572, 41574, 41576, 41577, 41578, 41579, 41580, 41583, 41585, 41587, 41588, 41591, 41593, 41595, 41596, 41598, 41599, 41602, 41604, 41606, 41607, 41609, 41610, 41613, 41615, 41617, 41619, 41630, 41632, 41634, 41636, 41638, 41640, 41642, 41645, 41647, 41985, 41986, 41988, 41990, 41992, 41993, 41996, 41998, 42000, 42001, 42002, 42004, 42007, 42009, 42010, 42013, 42015, 42017, 42018, 42021, 42023, 42025, 42026, 42027, 42030, 42032, 42034, 42035, 42038, 42040, 42042, 42043, 42044, 42045, 42046, 42049, 42051, 42053, 42054, 42057, 42059, 42061, 42062, 42063, 42064, 42065, 42068, 42072, 42073, 42076, 42078, 42080, 42081, 42084, 42086, 42088, 42090, 42091, 42092, 42095, 42097, 42099, 42100, 42103, 42105, 42107, 42108, 42110, 42111, 42114, 42116, 42118, 42119, 42121, 42122, 42125, 42127, 42129, 42142, 42144, 42146, 42148, 42150, 42152, 42154, 42157, 42159, 42497, 42498, 42500, 42502, 42504, 42505, 42508, 42510, 42512, 42513, 42514, 42516, 42519, 42521, 42522, 42525, 42527, 42529, 42530, 42533, 42535, 42537, 42538, 42539, 42544, 42546, 42547, 42550, 42552, 42554, 42555, 42556, 42557, 42558, 42561, 42563, 42565, 42566, 42569, 42571, 42573, 42574, 42576, 42584, 42585, 42588, 42590, 42592, 42609, 42611, 42612, 42615, 42617, 42619, 42620, 42622, 42623, 42626, 42654, 42656, 42658, 42660, 42662, 42664, 42666, 42669, 42671, 43009, 43010, 43012, 43014, 43016, 43017, 43020, 43022, 43024, 43025, 43026, 43028, 43031, 43033, 43034, 43037, 43039, 43041, 43042, 43045, 43047, 43049, 43050, 43051, 43054, 43056, 43058, 43059, 43062, 43064, 43066, 43067, 43068, 43069, 43070, 43073, 43075, 43077, 43078, 43081, 43083, 43085, 43086, 43087, 43088, 43089, 43092, 43094, 43096, 43097, 43100, 43102, 43104, 43105, 43108, 43110, 43112, 43114, 43115, 43116, 43119, 43121, 43123, 43124, 43127, 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AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAI

C=CC[NH+](C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1

0.029

7.537602

0.631065

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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE

O=c1cc(-c2ccc(F)cc2)oc2ccccc12

1.1

5.958607

-0.203674

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MPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA

O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1

1.42

5.847712

-0.2623

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TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR

Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2

0.051

7.29243

0.501454

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RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNLTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTLRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNLTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL

CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1C(C)Sc1nc(N)cc(N)n1

0.0166

7.779892

0.759152

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CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNR

CC(=O)NC(Cc1cncn1CCCCCCCCc1ccccc1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)O

4.42

5.354578

-0.522996

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GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK

O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12

0.00091

9.040958

1.425818

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SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL

CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12

0.17

6.769551

0.225033

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SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL

CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12

0.17

6.769551

0.225033

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NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCc3ccccc32)c1F

0.0004

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NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCc3ccccc32)c1F

0.0004

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YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13

0.1

7

0.34686

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YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13

0.1

7

0.34686

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EQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGDTSNFDDYEEEEIRVINEKCGKEFTEF

O=S(=O)(c1cccc2cnccc12)N1CCC[NH+](Cc2ccccc2B(O)O)CC1

5.86

5.232102

-0.587743

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SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL

CC(C)c1cccc(C(C)C)c1O

460

3.337242

-1.589466

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SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTLSQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL

CC(C)c1cccc(C(C)C)c1O

460

3.337242

-1.589466

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SSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS

C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1

0.08

7.09691

0.398092

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SSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS

C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1

0.08

7.09691

0.398092

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PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGMSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGMSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL

Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(N)(=O)=O)cc2)c2c1C(=O)c1ccccc1C2=O

2.1

5.677781

-0.352134

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ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH

CCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O

0.015

7.823909

0.782422

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261652, 262177, 262178 ]

ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH

CCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O

0.015

7.823909

0.782422

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261652, 262177, 262178 ]

AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGG

O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O

2

5.69897

-0.340932

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AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGG

O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O

2

5.69897

-0.340932

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VYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLVYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL

COC1Cc2nc(-c3cc(F)ccc3O)nc(NC3C[NH2+]CC3C(C)(C)O)c2CC1OC

0.003

8.522879

1.151934

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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV

N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)s3)CC2)CC1

0.16

6.79588

0.238952

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O=C(NCB(O)O)c1ccccc1F

16

4.79588

-0.818353

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DKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRETGIGQIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDRYAYSGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYIYEKVETQKKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTKIKVEPEEFNFLWS

Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O

31

4.508638

-0.970204

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RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVERYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE

CC1[NH2+]C(CNC(=O)C(c2ccccc2)C2CCCC2)C(O)C(O)C1O

0.000054

10.266001

2.07344

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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

N#Cc1cccc(CC(NC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)B(O)O)c1

0.0056

8.251812

1.008634

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41479, 41480, 41481, 41483, 41484, 41486, 41487, 41490, 41492, 41494, 41495, 41496, 41497, 41499, 41502, 41504, 41506, 41508, 41509, 41511, 41512, 41513, 41514, 41515, 41518, 41520, 41522, 41524, 41985, 41987, 41988, 41990, 41991, 41992, 41993, 41995, 41996, 41998, 41999, 42002, 42004, 42006, 42007, 42008, 42009, 42011, 42014, 42016, 42018, 42020, 42021, 42023, 42024, 42025, 42026, 42027, 42030, 42032, 42034, 42036, 42497, 42499, 42500, 42502, 42503, 42504, 42505, 42507, 42508, 42510, 42511, 42514, 42516, 42518, 42519, 42520, 42521, 42523, 42526, 42528, 42530, 42532, 42533, 42535, 42536, 42537, 42538, 42539, 42542, 42544, 42546, 42548, 43009, 43011, 43012, 43014, 43015, 43016, 43017, 43019, 43020, 43022, 43023, 43026, 43028, 43030, 43031, 43032, 43033, 43035, 43038, 43040, 43042, 43044, 43045, 43047, 43048, 43049, 43050, 43051, 43054, 43056, 43058, 43060, 43523, 43524, 43526, 43527, 43528, 43529, 43531, 43532, 43534, 43535, 43538, 43540, 43542, 43543, 43544, 43545, 43547, 43550, 43552, 43554, 43556, 43557, 43559, 43560, 43561, 43562, 43563, 43566, 43568, 43570, 43572, 44040, 44041, 44043, 44044, 44046, 44047, 44050, 44052, 44054, 44055, 44056, 44057, 44059, 44062, 44064, 44068, 44069, 44071, 44072, 44073, 44074, 44075, 44078, 44080, 44082, 44545, 44547, 44548, 44550, 44551, 44552, 44553, 44555, 44556, 44558, 44559, 44562, 44564, 44566, 44567, 44568, 44569, 44571, 44574, 44576, 44578, 44580, 44581, 44583, 44584, 44585, 44586, 44587, 44590, 44592, 44594, 44596, 45063, 45064, 45065, 45067, 45068, 45070, 45071, 45074, 45076, 45078, 45079, 45080, 45081, 45083, 45086, 45088, 45092, 45093, 45095, 45096, 45097, 45098, 45099, 45102, 45104, 45106, 45108, 45576, 45577, 45579, 45580, 45582, 45583, 45586, 45588, 45590, 45591, 45592, 45593, 45595, 45598, 45614, 45616, 45618, 46603, 46604, 46606, 46614, 46638, 46640, 46642, 61959, 61960, 62470, 62471, 62472, 62473, 62475, 62512, 62977, 62979, 62980, 62982, 62983, 62984, 62985, 62987, 62988, 62990, 62991, 62994, 62996, 62998, 62999, 63000, 63001, 63003, 63006, 63008, 63010, 63012, 63022, 63024, 63026, 63028, 63491, 63492, 63494, 63495, 63496, 63497, 63499, 63500, 63502, 63503, 63506, 63508, 63510, 63518, 63534, 63536, 63538, 63540, 64001, 64003, 64004, 64006, 64007, 64008, 64009, 64011, 64012, 64014, 64015, 64018, 64020, 64022, 64023, 64025, 64027, 64030, 64046, 64048, 64050, 64052, 64513, 64515, 64516, 64518, 64519, 64520, 64521, 64523, 64524, 64526, 64527, 64530, 64532, 64534, 64537, 64542, 64558, 64560, 64562, 64564, 65025, 65027, 65028, 65030, 65031, 65032, 65033, 65035, 65036, 65038, 65039, 65042, 65044, 65046, 65047, 65048, 65049, 65051, 65054, 65056, 65058, 65060, 65070, 65072, 65074, 65076, 65537, 65539, 65540, 65542, 65543, 65544, 65545, 65547, 65548, 65550, 65551, 65554, 65556, 65558, 65559, 65560, 65561, 65563, 65566, 65568, 65570, 65572, 65573, 65582, 65584, 65586, 65588, 66049, 66051, 66052, 66054, 66055, 66056, 66057, 66059, 66060, 66062, 66063, 66066, 66068, 66075, 66078, 66082, 66094, 66096, 66098, 66100, 66561, 66563, 66564, 66566, 66567, 66568, 66569, 66571, 66572, 66574, 66575, 66578, 66580, 66584, 66585, 66587, 66590, 66592, 66594, 66596, 66606, 66608, 66610, 66612, 67073, 67075, 67076, 67078, 67079, 67080, 67081, 67083, 67084, 67086, 67087, 67090, 67092, 67094, 67096, 67097, 67099, 67102, 67104, 67106, 67108, 67109, 67118, 67120, 67122, 67124, 67585, 67587, 67588, 67590, 67591, 67592, 67593, 67595, 67596, 67598, 67599, 67602, 67609, 67611, 67614, 67616, 67618, 67620, 67630, 67632, 67636, 68097, 68099, 68100, 68102, 68103, 68104, 68105, 68107, 68108, 68110, 68111, 68114, 68121, 68123, 68126, 68128, 68130, 68142, 68144, 68146, 68148, 68609, 68611, 68612, 68614, 68615, 68616, 68617, 68619, 68620, 68622, 68623, 68626, 68628, 68630, 68631, 68632, 68633, 68635, 68638, 68640, 68642, 68654, 68656, 68658, 68660, 69121, 69123, 69124, 69126, 69127, 69128, 69129, 69131, 69132, 69134, 69135, 69138, 69166, 69168, 69170, 69172, 69633, 69635, 69636, 69638, 69639, 69640, 69641, 69643, 69644, 69646, 69647, 69650, 69652, 69654, 69655, 69656, 69657, 69659, 69662, 69664, 69666, 69668, 69678, 69680, 69682, 69684, 70145, 70147, 70148, 70150, 70151, 70152, 70153, 70155, 70156, 70158, 70159, 70162, 70190, 70192, 70194, 70196, 70704, 71216, 71687, 71688, 71689, 71691, 71692, 71694, 71726, 71728, 71730, 71732, 72195, 72196, 72198, 72199, 72200, 72201, 72203, 72204, 72206, 72238, 72240, 72242, 72244, 72710, 72711, 72712, 72713, 72715, 72716, 72750, 72752, 73217, 73219, 73220, 73222, 73223, 73224, 73225, 73227, 73228, 73230, 73231, 73234, 73246, 73262, 73264, 73266, 73268, 73735, 73736, 74244, 74246, 74247, 74248, 74249, 74251, 74292, 74758, 74759, 74760, 75270, 75271, 75272, 75777, 75779, 75780, 75782, 75783, 75784, 75785, 75787, 75806, 75812, 75819, 75828, 77831, 77867, 78337, 78339, 78340, 78342, 78343, 78344, 78345, 78347, 78350, 78356, 78361, 78363, 78366, 78368, 78370, 78372, 78373, 78375, 78376, 78377, 78378, 78379, 78388, 78878, 78880, 78884, 78885, 78887, 78888, 78889, 78890, 78891, 79396, 79402, 79403, 79873, 79875, 79876, 79878, 79879, 79880, 79881, 79892, 79897, 79899, 79902, 79904, 79906, 79908, 79909, 79911, 79912, 79913, 79914, 79915, 79924, 80385, 80387, 80388, 80390, 80391, 80392, 80393, 80395, 80396, 80398, 80399, 80402, 80404, 80406, 80407, 80408, 80409, 80411, 80414, 80416, 80418, 80420, 80421, 80423, 80424, 80425, 80426, 80427, 80430, 80432, 80434, 80436, 80897, 80899, 80902, 80921, 80923, 80926, 80928, 80930, 80932, 80933, 80935, 80936, 80937, 80938, 80939, 81432, 81433, 81435, 81438, 81440, 81442, 81444, 81445, 81447, 81448, 81449, 81450, 81451, 81921, 81923, 81924, 81926, 81927, 81928, 81929, 81931, 81932, 81934, 81935, 81938, 81940, 81942, 81943, 81944, 81945, 81947, 81950, 81952, 81954, 81956, 81957, 81959, 81960, 81961, 81962, 81963, 81966, 81972, 82433, 82435, 82436, 82438, 82439, 82440, 82441, 82443, 82444, 82446, 82447, 82450, 82452, 82454, 82455, 82456, 82457, 82459, 82462, 82464, 82466, 82468, 82469, 82471, 82472, 82473, 82474, 82475, 82478, 82484, 82950, 82951, 82952, 82953, 82958, 82959, 82964, 82966, 82967, 82968, 82969, 82971, 82974, 82976, 82978, 82980, 82981, 82983, 82984, 82985, 82986, 82987, 83497, 83498, 83499, 83975, 83976, 83977, 83979, 83980, 83982, 83983, 83988, 83990, 83991, 83992, 83993, 83995, 83998, 84000, 84004, 84005, 84007, 84008, 84009, 84010, 84011, 84014, 84481, 84483, 84484, 84486, 84487, 84488, 84489, 84491, 84492, 84494, 84495, 84498, 84500, 84502, 84503, 84504, 84505, 84507, 84510, 84512, 84514, 84516, 84517, 84519, 84520, 84521, 84522, 84523, 84526, 84528, 84530, 84532, 84993, 84995, 84996, 84998, 84999, 85000, 85001, 85003, 85004, 85006, 85007, 85010, 85012, 85014, 85015, 85016, 85017, 85019, 85022, 85024, 85026, 85028, 85029, 85031, 85032, 85033, 85034, 85035, 85038, 85040, 85042, 85044, 85505, 85507, 85508, 85510, 85511, 85512, 85513, 85515, 85516, 85518, 85519, 85522, 85524, 85526, 85527, 85528, 85529, 85531, 85534, 85536, 85538, 85540, 85541, 85543, 85544, 85545, 85546, 85547, 85550, 85552, 85554, 85556, 86017, 86019, 86020, 86022, 86023, 86024, 86025, 86027, 86028, 86030, 86031, 86034, 86036, 86038, 86040, 86041, 86043, 86046, 86048, 86050, 86052, 86053, 86055, 86057, 86058, 86059, 86062, 86064, 86066, 86068, 86529, 86531, 86532, 86534, 86535, 86536, 86537, 86539, 86540, 86542, 86555, 86558, 86562, 86580, 87041, 87043, 87044, 87046, 87047, 87048, 87049, 87070, 87092, 87558, 87559, 88065, 88067, 88068, 88070, 88071, 88072, 88073, 88075, 88094, 88098, 88116, 88577, 88579, 88580, 88582, 88583, 88584, 88585, 88587, 88588, 88590, 88591, 88603, 88606, 88610, 88622, 88624, 88628, 89089, 89091, 89092, 89094, 89095, 89096, 89097, 89099, 89100, 89102, 89103, 89106, 89108, 89110, 89111, 89112, 89113, 89115, 89118, 89120, 89122, 89124, 89125, 89127, 89128, 89129, 89130, 89131, 89134, 89136, 89138, 89140, 89601, 89603, 89604, 89606, 89607, 89608, 89609, 89611, 89612, 89614, 89615, 89618, 89620, 89622, 89623, 89624, 89625, 89627, 89630, 89632, 89634, 89636, 89637, 89639, 89640, 89641, 89642, 89643, 89646, 89648, 89650, 89652, 90113, 90115, 90116, 90118, 90119, 90120, 90121, 90123, 90124, 90126, 90127, 90130, 90132, 90134, 90135, 90136, 90137, 90139, 90142, 90144, 90146, 90148, 90149, 90151, 90152, 90153, 90154, 90155, 90158, 90160, 90162, 90164, 90625, 90627, 90628, 90630, 90631, 90632, 90633, 90635, 90636, 90638, 90639, 90642, 90644, 90646, 90647, 90648, 90649, 90651, 90654, 90656, 90658, 90660, 90661, 90663, 90664, 90665, 90666, 90667, 90670, 90672, 90674, 90676, 91137, 91139, 91140, 91142, 91143, 91144, 91145, 91147, 91148, 91150, 91151, 91154, 91156, 91158, 91159, 91160, 91161, 91163, 91166, 91168, 91170, 91172, 91173, 91175, 91176, 91177, 91178, 91179, 91182, 91184, 91186, 91188, 91649, 91651, 91652, 91654, 91655, 91656, 91657, 91659, 91660, 91662, 91663, 91666, 91668, 91670, 91671, 91672, 91673, 91675, 91678, 91680, 91682, 91684, 91685, 91687, 91688, 91689, 91690, 91691, 91694, 91696, 91698, 91700, 92161, 92163, 92164, 92166, 92167, 92168, 92169, 92171, 92172, 92174, 92175, 92178, 92180, 92182, 92183, 92184, 92185, 92187, 92190, 92192, 92194, 92196, 92197, 92199, 92200, 92201, 92202, 92203, 92206, 92208, 92210, 92212, 92673, 92675, 92676, 92678, 92679, 92680, 92681, 92683, 92684, 92686, 92687, 92690, 92692, 92694, 92695, 92696, 92697, 92699, 92702, 92704, 92706, 92708, 92709, 92711, 92712, 92713, 92714, 92715, 92718, 92720, 92722, 92724, 93185, 93187, 93188, 93190, 93191, 93192, 93193, 93195, 93196, 93198, 93199, 93202, 93204, 93206, 93207, 93208, 93209, 93211, 93214, 93216, 93218, 93220, 93221, 93223, 93227, 93230, 93232, 93234, 93236, 93700, 93702, 93703, 93704, 93705, 93707, 93708, 93710, 93711, 93714, 93716, 93718, 93726, 93742, 93744, 93746, 93748, 94211, 94212, 94214, 94215, 94216, 94217, 94219, 94220, 94222, 94223, 94226, 94228, 94230, 94233, 94235, 94238, 94254, 94256, 94258, 94260, 94727, 94728, 94731, 99336, 99337, 99339, 99340, 99342, 99374, 99376, 99378, 99848, 100356, 100358, 100359, 100360, 100361, 100363, 100364, 100366, 100367, 100370, 100372, 100374, 100377, 100379, 100382, 100398, 100400, 100402, 100404, 100865, 100867, 100868, 100870, 100871, 100872, 100873, 100875, 100876, 100878, 100879, 100882, 100884, 100886, 100887, 100888, 100889, 100891, 100894, 100896, 100898, 100900, 100901, 100903, 100904, 100905, 100906, 100907, 100910, 100912, 100914, 100916, 101377, 101379, 101380, 101382, 101383, 101384, 101385, 101387, 101388, 101390, 101391, 101394, 101396, 101398, 101399, 101400, 101401, 101403, 101406, 101408, 101410, 101412, 101413, 101415, 101416, 101417, 101418, 101419, 101422, 101424, 101426, 101428, 101889, 101891, 101892, 101894, 101895, 101896, 101897, 101899, 101900, 101902, 101903, 101906, 101908, 101910, 101911, 101912, 101913, 101915, 101918, 101920, 101922, 101924, 101925, 101927, 101928, 101929, 101930, 101931, 101934, 101936, 101938, 101940, 102401, 102403, 102404, 102406, 102407, 102408, 102409, 102411, 102412, 102414, 102415, 102418, 102420, 102422, 102423, 102424, 102425, 102427, 102430, 102432, 102434, 102436, 102437, 102439, 102440, 102441, 102442, 102443, 102446, 102448, 102450, 102452, 102913, 102915, 102916, 102918, 102919, 102920, 102921, 102923, 102924, 102926, 102927, 102930, 102932, 102934, 102935, 102936, 102937, 102939, 102942, 102944, 102946, 102948, 102949, 102951, 102952, 102953, 102954, 102955, 102958, 102960, 102962, 102964, 103425, 103427, 103428, 103430, 103431, 103432, 103433, 103435, 103436, 103438, 103439, 103442, 103444, 103446, 103447, 103448, 103449, 103451, 103454, 103456, 103458, 103460, 103461, 103463, 103464, 103465, 103466, 103467, 103470, 103472, 103474, 103476, 104449, 104451, 104452, 104454, 104455, 104456, 104457, 104459, 104460, 104462, 104463, 104466, 104468, 104470, 104471, 104472, 104473, 104475, 104478, 104480, 104482, 104484, 104485, 104487, 104488, 104489, 104490, 104491, 104494, 104496, 104498, 104500, 104961, 104963, 104964, 104966, 104967, 104968, 104969, 104971, 104972, 104974, 104975, 104978, 104980, 104982, 104983, 104984, 104985, 104987, 104990, 104992, 104994, 104996, 104997, 104999, 105000, 105001, 105002, 105003, 105006, 105008, 105010, 105012, 105473, 105475, 105476, 105478, 105479, 105480, 105481, 105483, 105484, 105486, 105487, 105490, 105492, 105494, 105495, 105496, 105497, 105499, 105502, 105504, 105506, 105508, 105509, 105511, 105512, 105514, 105515, 105518, 105520, 105522, 105524, 105985, 105987, 105988, 105990, 105991, 105992, 105993, 106011, 106014, 106016, 106018, 106020, 106036, 106497, 106499, 106500, 106502, 106503, 106504, 106505, 106521, 106523, 106526, 106528, 106530, 106532, 106533, 106535, 106538, 106539, 106548, 107009, 107011, 107012, 107014, 107015, 107016, 107017, 107019, 107020, 107022, 107023, 107026, 107028, 107030, 107031, 107032, 107033, 107035, 107038, 107040, 107042, 107044, 107045, 107047, 107048, 107049, 107050, 107051, 107054, 107056, 107058, 107060, 107521, 107523, 107524, 107526, 107527, 107528, 107529, 107531, 107532, 107534, 107535, 107538, 107540, 107542, 107543, 107544, 107545, 107547, 107550, 107552, 107554, 107556, 107557, 107559, 107560, 107561, 107562, 107563, 107566, 107568, 107570, 107572, 108033, 108035, 108036, 108038, 108039, 108040, 108041, 108043, 108044, 108046, 108047, 108050, 108052, 108054, 108055, 108056, 108057, 108059, 108062, 108064, 108066, 108068, 108069, 108071, 108072, 108073, 108074, 108075, 108078, 108080, 108082, 108084, 108545, 108547, 108548, 108550, 108551, 108552, 108553, 108555, 108556, 108558, 108559, 108562, 108564, 108566, 108567, 108568, 108569, 108571, 108574, 108576, 108578, 108580, 108581, 108583, 108584, 108585, 108586, 108587, 108590, 108592, 108594, 108596, 109057, 109059, 109060, 109062, 109063, 109064, 109065, 109067, 109068, 109070, 109071, 109074, 109076, 109078, 109079, 109080, 109081, 109083, 109086, 109088, 109090, 109092, 109093, 109095, 109096, 109097, 109098, 109099, 109102, 109104, 109106, 109108, 109569, 109571, 109572, 109574, 109575, 109576, 109577, 109579, 109580, 109582, 109583, 109586, 109588, 109590, 109591, 109592, 109593, 109595, 109598, 109600, 109602, 109604, 109605, 109607, 109608, 109609, 109610, 109611, 109614, 109616, 109618, 109620, 110087, 110088, 110089, 110091, 110092, 110094, 110095, 110100, 110102, 110103, 110105, 110107, 110110, 110116, 110117, 110119, 110120, 110121, 110122, 110123, 110126, 110599, 110600, 110601, 110603, 110604, 110606, 110638, 112148, 112150, 112168, 112169, 112170, 112171 ]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAISTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAISTVLVGPTPVNIIGRNLLTQIGATLNF

CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O

0.00055

9.259637

1.541423

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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV

CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1

65

4.187087

-1.140193

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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV

CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1

65

4.187087

-1.140193

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SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC

Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1

0.029

7.537602

0.631065

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SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC

Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1

0.029

7.537602

0.631065

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OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O

0.217

6.66354

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NNLGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK

OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O

0.217

6.66354

0.16899

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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR

Nc1nnc(-c2cccs2)s1

34.810001

4.458296

-0.996818

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ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLGATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLGATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLGATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG

CCC(NC(=O)CC1OC(C)C(O)C(O)C1O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(N)=O

5.94

5.226213

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NQVSEFISNTFLDEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQA

O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1

0.00091

9.040958

1.425818

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SGKVVKFSYMWTINNFSFCREGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD

CC([NH3+])C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)O)C(C)O)C(C)O

61

4.21467

-1.125611

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ASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLKASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLK

CN1C(=O)C(O)c2ccccc21

13.7

4.863279

-0.782722

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VASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV

O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2

0.063

7.200659

0.452939

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TFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQQP

C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1

0.0027

8.568636

1.176124

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15

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APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKNAPQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKNAPQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKNAPQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKNAPQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN

O=C(NCc1ccccc1)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1

14,000

1.853872

-2.373653

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CCCCCCCC/C=C\CCCCCCCC(=O)O

0.0085

8.070581

0.912826

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DLVYAAEKIIQKRVKKGVVEYRVKWKGWNQRYNTWEPEVNILDRRLIDIYE

CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)O)C(C)O

5

5.30103

-0.551304

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VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAK

O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1

0.003

8.522879

1.151934

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CC(O)C(C=O)C1CC(S)=C(C(=O)O)N1

0.0621

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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFPICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKR

COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1

0.175

6.756962

0.218378

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120835, 120837, 120838, 120874, 121858 ]

HYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIAAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLSVAKSELDKAIGRNSNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRSALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIATFRTGTWDAYDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSETIQARKAVKATLVLLPLLGITYMLAFVNEVSRVVFIYFNAFLESFQGFFVSVFACFLNS

CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C

0.0067

8.173925

0.967459

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KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTRVAIKTLEAQVMKKLRHEKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL

CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21

0.002

8.69897

1.245025

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SPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKASPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSSIPMTVDFIRLKSDIKVIDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKASPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRNPKMVKVASLLVKRRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA

Nc1nc2c(ncn2CC[NH+](CCOCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1

0.03

7.522879

0.623282

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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1

0.02

7.69897

0.716373

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APTIFSRILDKSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPGSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPG

Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O

55.900002

4.252588

-1.105566

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APTIFSRILDKSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPGSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPG

Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O

55.900002

4.252588

-1.105566

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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3OC(=O)N(c4ccccc4)C3C2)cc1

0.00033

9.481486

1.658704

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49687, 49689, 49691, 49692, 49694, 49696, 49698, 49699, 49701, 49704, 49705, 49708, 49709, 49712, 49714, 49720, 49721, 49724, 49734 ]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3OC(=O)N(c4ccccc4)C3C2)cc1

0.00033

9.481486

1.658704

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49687, 49689, 49691, 49692, 49694, 49696, 49698, 49699, 49701, 49704, 49705, 49708, 49709, 49712, 49714, 49720, 49721, 49724, 49734 ]

SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV

Cc1ncccc1NC(C)c1ccc2c(c1)OCCO2

490

3.309804

-1.603971

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SSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLNSYKVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE

CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(C)c2cn1

0.2

6.69897

0.18772

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ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG

O=CN1CC([NH2+]OS(=O)(=O)O)CCC1C(=O)NNC(=O)C1CCC[NH2+]C1

0.043

7.366531

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KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKLSLEHKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKLSLEH

CC1C(=O)C(C#N)CC2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CCC12

0.11

6.958607

0.324978

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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

O=P(O)(O)Cc1cccc2cccnc12

22.299999

4.651695

-0.894577

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AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT

COC(c1cccc(NC(=O)CCC[NH+](C)C)c1)c1cc2nccc(C(=O)O)c2s1

0.32

6.49485

0.079812

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CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDICSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDI

CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12

0.48

6.318759

-0.01328

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AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL

O=C1CCC(=O)NC(CC2CCCCC2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=O)c2cnccn2)C(=O)NCCC(C(=O)O)N1

0.004

8.39794

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DKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTRE

CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2

26.4

4.578396

-0.933327

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93731, 93733, 93745, 93747, 94211, 94212, 94219, 94220, 94222, 94229, 94230 ]

IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE

CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O

0.015

7.823909

0.782422

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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE

CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O

0.015

7.823909

0.782422

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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE

CSc1nc(C)nc(N)n1

350

3.455932

-1.52672

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GSEKADPSHFELLKVLGQGSFGKVFLVRKVTRPDSGHLYAMKVLKKATLKVILADVNHPFVVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALGLDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKEGTVEYMAPEVVNRQGHSHSADWWSYGVLMFEMLTGSLPFQGKDRKETMTLILKAKLGMPQFLSTEAQSLLRALFKRNPANRLGSGPDGAEEIKRHVFYSTIDWNKLYRREIKPPFKP

C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

0.0003

9.522879

1.680587

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SKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ

NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl

0.167

6.777284

0.229121

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SKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ

NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl

0.167

6.777284

0.229121

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VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKETVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK

COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12

0.0043

8.366531

1.069281

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VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKETVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK

COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12

0.0043

8.366531

1.069281

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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1

8

5.09691

-0.659213

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O=C(O)CCCCCCCC(=O)O

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GSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR

Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1

0.068

7.167491

0.435405

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GSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR

Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1

0.068

7.167491

0.435405

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YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLMHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS

[NH3+]C(C1CCCCC1)P(=O)(O)O

6

5.221849

-0.593164

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YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLMHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS

[NH3+]C(C1CCCCC1)P(=O)(O)O

6

5.221849

-0.593164

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149514, 149517, 149520, 149523, 149525, 150017, 150035 ]

NPPPPETSNPNRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE

CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C

1.4

5.853872

-0.259043

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NPPPPETSNPNRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE

CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C

1.4

5.853872

-0.259043

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PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNLPQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1

0.00324

8.489455

1.134264

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PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNLPQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1

0.00324

8.489455

1.134264

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VRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHID

CC(C)CC(Cl)C(=O)O

9.2

5.036212

-0.691301

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