Written by BCL::WriteToMDL,13gs MOE2012 3D 13GS_l_SAS.pdb 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - - M END > 13gs > 1.9 $$$$ Written by BCL::WriteToMDL,1a28 MOE2012 3D 1a28_l.pdb 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond M BCL CHI 9 S 10 S 11 S 14 R 15 S 18 R M BCL DBI - - - M END > 1a28 > 1.8 $$$$ Written by BCL::WriteToMDL,1a42 MOE2012 3D 1A42_l.pdb 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 8 11 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 S_TeTeTeTePiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 3 S M BCL DBI - - - - - - M END > 1a42 > 2.25 $$$$ Written by BCL::WriteToMDL,1a4k MOE2012 3D 1A4K_l.pdb 31 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 13 R 14 S 18 R 23 R M BCL DBI - - - - - - - - - M END > 1a4k > 2.4000001 $$$$ Written by BCL::WriteToMDL,1a8t MOE2012 3D HYDROLASE 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 5 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 M BCL ATM N_Tr2TrTrPi N_Tr2TrTrPi N_Te2Te2TeTe N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - - - - - - M END > 1a8t > 2.55 $$$$ Written by BCL::WriteToMDL,1afq MOE2012 3D COMPLEX (SERINE PROTEASE/INHIBITOR) 28 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 F_S2P2P2P M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL CHI 2 R 10 S M BCL DBI - - - - - - - - M END > 1afq > 1.8 $$$$ Written by BCL::WriteToMDL,1aoe MOE2012 3D 1AOE_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - M END > 1aoe > 1.6 $$$$ Written by BCL::WriteToMDL,1atl MOE2012 3D METALLOENDOPEPTIDASE 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe S_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Te2Te2Te2Te M BCL BND ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL CHI 3 S 11 S M BCL DBI - - - - - M END > 1atl > 1.8 $$$$ Written by BCL::WriteToMDL,1azm MOE2012 3D 1AZM_l.pdb 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 9 12 2 0 0 0 0 10 12 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 N_Tr2TrTrPi N_Tr2TrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi S_TeTeTeTePiPi S_Te2Te2TeTe M BCL BND AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL DBI - - - - - M END > 1azm > 2 $$$$ Written by BCL::WriteToMDL,1bju MOE2012 3D 1bju_l.pdb 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM N_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1bju > 1.8 $$$$ Written by BCL::WriteToMDL,1bl6 MOE2012 3D a1bl6_lig.ent 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - M END > 1bl6 > 2.5 $$$$ Written by BCL::WriteToMDL,1bmk MOE2012 3D a1bmk_lig.ent 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - M END > 1bmk > 2.4000001 $$$$ Written by BCL::WriteToMDL,1bnw MOE2012 3D 1BNW_l.pdb 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 S_TeTeTeTePiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 S_Te2Te2TeTe M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1bnw > 2.25 $$$$ Written by BCL::WriteToMDL,1bqo MOE2012 3D 1BQO_l.pdb 34 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 23 24 1 0 0 0 0 23 33 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe O_Tr2Tr2TrPi O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1bqo > 2.3 $$$$ Written by BCL::WriteToMDL,1br6 MOE2012 3D 1BR6_l.pdb 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1br6 > 2.3 $$$$ Written by BCL::WriteToMDL,1bx6 MOE2012 3D a1bx6_lig.ent 40 43 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 13 R 14 R M BCL DBI - - - - - - - - - - - - - M END > 1bx6 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1bzs MOE2012 3D HYDROLASE 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 24 2 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 S_TeTeTeTePiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 5 R M BCL DBI - - - - - - - - - - - - M END > 1bzs > 1.7 $$$$ Written by BCL::WriteToMDL,1c1c MOE2012 3D 1c1c_l.pdb 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - M END > 1c1c > 2.5 $$$$ Written by BCL::WriteToMDL,1c83 MOE2012 3D 1c83_l.pdb 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - M END > 1c83 > 1.8 $$$$ Written by BCL::WriteToMDL,1caq MOE2012 3D HYDROLASE 36 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 23 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedDoubleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond M BCL CHI 7 S M BCL DBI - - - - - - - - - - - - - M END > 1caq > 1.8 $$$$ Written by BCL::WriteToMDL,1cbs MOE2012 3D 1cbs_l.pdb 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - E Z E Z - M END > 1cbs > 1.8 $$$$ Written by BCL::WriteToMDL,1cbx MOE2012 3D HYDROLASE(C-TERMINAL PEPTIDASE) 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 3 S M BCL DBI - - - - - M END > 1cbx > 2 $$$$ Written by BCL::WriteToMDL,1cet MOE2012 3D 1CET_l.pdb 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM Cl_S2P2P2P N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 13 R M BCL DBI - - - - - M END > 1cet > 2.05 $$$$ Written by BCL::WriteToMDL,1cim MOE2012 3D 1CIM_l.pdb 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 17 2 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M BCL ATM S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe S_TeTeTeTePiPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 5 S 7 S M BCL DBI - - - - - - M END > 1cim > 2.0999999 $$$$ Written by BCL::WriteToMDL,1d3g MOE2012 3D OXIDOREDUCTASE 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - - M END > 1d3g > 1.6 $$$$ Written by BCL::WriteToMDL,1d3p MOE2012 3D 1D3P_l.pdb 39 44 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - M END > 1d3p > 2.0999999 $$$$ Written by BCL::WriteToMDL,1d4p MOE2012 3D 1D4P_l.pdb 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1d4p > 2.0699999 $$$$ Written by BCL::WriteToMDL,1d6v MOE2012 3D 1D6V_l.pdb 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 7 S 9 S 10 S M BCL DBI - - - - - - - - M END > 1d6v > 2 $$$$ Written by BCL::WriteToMDL,1dam MOE2012 3D LIGASE 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 4 R 5 S M BCL DBI - - M END > 1dam > 1.8 $$$$ Written by BCL::WriteToMDL,1di8 MOE2012 3D a1di8_lig.ent 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Tr2TrTrPi2 C_TeTeTeTe O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1di8 > 2.2 $$$$ Written by BCL::WriteToMDL,1dib MOE2012 3D OXIDOREDUCTASE,HYDROLASE 34 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond ConjugatedSingleBondInRing AromaticDoubleBond NonConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 9 R 26 S M BCL DBI - - - - - - - - - - M END > 1dib > 2.7 $$$$ Written by BCL::WriteToMDL,1dlr MOE2012 3D 1DLR_l.pdb 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 24 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1dlr > 2.3 $$$$ Written by BCL::WriteToMDL,1dyr MOE2012 3D OXIDO-REDUCTASE 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - M END > 1dyr > 1.86 $$$$ Written by BCL::WriteToMDL,1e1v MOE2012 3D a1e1v_lig.ent 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - M END > 1e1v > 1.95 $$$$ Written by BCL::WriteToMDL,1e9h MOE2012 3D a1e9h_lig.ent 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL DBI - - - - Z - - - - - - M END > 1e9h > 2.5 $$$$ Written by BCL::WriteToMDL,1ecv MOE2012 3D 1ecv_l.pdb 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te I_S2P2P2P M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - M END > 1ecv > 1.95 $$$$ Written by BCL::WriteToMDL,1efy MOE2012 3D 1EFY_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1efy > 2.2 $$$$ Written by BCL::WriteToMDL,1ejn MOE2012 3D 1ejn_l.pdb 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond M BCL DBI - - - - - M END > 1ejn > 1.8 $$$$ Written by BCL::WriteToMDL,1ela MOE2012 3D HYDROLASE(SERINE PROTEINASE) 32 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 8 S 17 S M BCL DBI - - - - - - M END > 1ela > 1.8 $$$$ Written by BCL::WriteToMDL,1ep4 MOE2012 3D 1ep4_l.pdb 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - - M END > 1ep4 > 2.5 $$$$ Written by BCL::WriteToMDL,1etr MOE2012 3D HYDROLASE(SERINE PROTEINASE) 35 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M BCL ATM S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 16 S 27 R 29 R M BCL DBI - - - - - - - - - - M END > 1etr > 2.2 $$$$ Written by BCL::WriteToMDL,1ett MOE2012 3D HYDROLASE(SERINE PROTEINASE) 35 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M BCL ATM S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 H_S H_S H_S H_S H_S N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 11 S M BCL DBI - - - - - - - - - - M END > 1ett > 2.5 $$$$ Written by BCL::WriteToMDL,1eve MOE2012 3D 1EVE_l.pdb 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TeTeTeTe O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 8 R M BCL DBI - - - - - - - M END > 1eve > 2.5 $$$$ Written by BCL::WriteToMDL,1exa MOE2012 3D 1EXA_l.pdb 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 28 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 F_S2P2P2P O_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond M BCL CHI 22 S M BCL DBI - - - - - - - - M END > 1exa > 1.59 $$$$ Written by BCL::WriteToMDL,1ezq MOE2012 3D 1EZQ_l.pdb 34 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 33 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 32 2 0 0 0 0 19 34 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 15 R 17 R M BCL DBI - - - - - - - - - - - - M END > 1ezq > 2.2 $$$$ Written by BCL::WriteToMDL,1f0r MOE2012 3D 1F0R_l.pdb 31 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL CHI 22 S M BCL DBI - - - - - - - - - - - - M END > 1f0r > 2.0999999 $$$$ Written by BCL::WriteToMDL,1f0t MOE2012 3D 1F0T_l.pdb 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL CHI 23 S M BCL DBI - - - - - - - - - - - M END > 1f0t > 1.8 $$$$ Written by BCL::WriteToMDL,1f4e MOE2012 3D TRANSFERASE 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 15 R M BCL DBI - - - - - - M END > 1f4e > 1.9 $$$$ Written by BCL::WriteToMDL,1f4f MOE2012 3D 1F4F_l.pdb 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te S_TeTeTeTePiPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 4 R 20 S M BCL DBI - - - - - - - - - M END > 1f4f > 2 $$$$ Written by BCL::WriteToMDL,1f4g MOE2012 3D 1F4G_l.pdb 34 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 S_TeTeTeTePiPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 4 R 20 S M BCL DBI - - - - - - - - - - M END > 1f4g > 1.75 $$$$ Written by BCL::WriteToMDL,1fcx MOE2012 3D 1FCX_l.pdb 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Te2Te2TeTe M BCL BND ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond M BCL CHI 28 S M BCL DBI - - - - - - - - - M END > 1fcx > 1.47 $$$$ Written by BCL::WriteToMDL,1fcz MOE2012 3D 1fcz_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 2 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2Te2Te O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - E - - - - M END > 1fcz > 1.38 $$$$ Written by BCL::WriteToMDL,1fjs MOE2012 3D 1FJS_l.pdb 38 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M BCL ATM C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe N_Tr2TrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1fjs > 1.92 $$$$ Written by BCL::WriteToMDL,1fk9 MOE2012 3D 1fk9_l.pdb 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P O_Tr2Tr2TrPi O_Tr2TrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_DiDiPiPi C_DiDiPiPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedTripleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 14 R M BCL DBI - - - - M END > 1fk9 > 2.5 $$$$ Written by BCL::WriteToMDL,1fkg MOE2012 3D 1fkg_l.pdb 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2TrTrPi2 O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 4 S 19 R M BCL DBI - - - - - - - - - M END > 1fkg > 2 $$$$ Written by BCL::WriteToMDL,1fm6 MOE2012 3D 1FM6_l.pdb 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM S_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 10 S M BCL DBI - - - - - - - - M END > 1fm6 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1fm9 MOE2012 3D TRANSCRIPTION 41 45 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi M BCL BND NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 2 S M BCL DBI - - - - - - - - - - - - - - - - M END > 1fm9 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1fpu MOE2012 3D a1fpu_lig.ent 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - - - M END > 1fpu > 2.4000001 $$$$ Written by BCL::WriteToMDL,1frb MOE2012 3D 1frb_l.pdb 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi S_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P M BCL BND ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 1frb > 1.7 $$$$ Written by BCL::WriteToMDL,1ftm MOE2012 3D MEMBRANE PROTEIN 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Te2Te2TeTe N_Tr2TrTrPi O_Tr2TrTrPi2 M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond M BCL CHI 2 S M BCL DBI - - - M END > 1ftm > 1.7 $$$$ Written by BCL::WriteToMDL,1fvt MOE2012 3D a1fvt_lig.ent 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_Tr2TrTrPi Br_S2P2P2P N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBondInRing ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1fvt > 2.2 $$$$ Written by BCL::WriteToMDL,1g4o MOE2012 3D 1G4O_l.pdb 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe S_TeTeTeTePiPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1g4o > 1.96 $$$$ Written by BCL::WriteToMDL,1gii MOE2012 3D a1gii_lig.ent 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 R M BCL DBI - - - - - - - - M END > 1gii > 2 $$$$ Written by BCL::WriteToMDL,1gij MOE2012 3D a1gij_lig.ent 27 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 2 S 23 S M BCL DBI - - - - - - - M END > 1gij > 2.2 $$$$ Written by BCL::WriteToMDL,1gr2 MOE2012 3D MEMBRANE PROTEIN 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 5 S 6 R 8 R M BCL DBI - - M END > 1gr2 > 1.9 $$$$ Written by BCL::WriteToMDL,1gwx MOE2012 3D 1GWX_l.pdb 38 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi Cl_S2P2P2P C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P M BCL BND ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1gwx > 2.5 $$$$ Written by BCL::WriteToMDL,1gz8 MOE2012 3D a1gz8_lig.ent 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 N_Tr2TrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond M BCL DBI - - - - - M END > 1gz8 > 1.3 $$$$ Written by BCL::WriteToMDL,1h07 MOE2012 3D a1h07_ligA.ent 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 2 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 20 3 0 0 0 0 12 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_DiDiPiPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi N_TrTrTrPi2 Br_S2P2P2P N_Di2DiPiPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond ConjugatedTripleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 28 S M BCL DBI - - - - - - - - - M END > 1h07 > 1.85 $$$$ Written by BCL::WriteToMDL,1h0v MOE2012 3D a1h0v_lig.ent 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 N_Tr2TrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond M BCL CHI 4 S M BCL DBI - - - - - M END > 1h0v > 1.9 $$$$ Written by BCL::WriteToMDL,1h0w MOE2012 3D a1h0w_lig.ent 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - M END > 1h0w > 2.0999999 $$$$ Written by BCL::WriteToMDL,1h1r MOE2012 3D a1h1r_lig.ent 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 2 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 23 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1h1r > 2 $$$$ Written by BCL::WriteToMDL,1h1s MOE2012 3D 1H1S_l.pdb 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 2 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 24 2 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - - M END > 1h1s > 2 $$$$ Written by BCL::WriteToMDL,1h9u MOE2012 3D 1H9U_l.pdb 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing M BCL DBI - - - - - - - M END > 1h9u > 2.7 $$$$ Written by BCL::WriteToMDL,1hdq MOE2012 3D CARBOXYPEPTIDASE 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 O_Te2Te2TeTe H_S M BCL BND NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 2 R M BCL DBI - - - - - M END > 1hdq > 2.3 $$$$ Written by BCL::WriteToMDL,1hfc MOE2012 3D 1HFC_l.pdb 25 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 25 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 O_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL CHI 3 R 9 S M BCL DBI - - - - - - M END > 1hfc > 1.5599999 $$$$ Written by BCL::WriteToMDL,1hpv MOE2012 3D 1HPV_l.pdb 35 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 1 4 2 0 0 0 0 1 34 1 0 0 0 0 2 4 1 0 0 0 0 2 25 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 3 30 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 O_Tr2TrTrPi2 O_Tr2Tr2TrPi O_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 S_TeTeTeTePiPi M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL CHI 5 S 6 R M BCL DBI - - - - - - - - - - - M END > 1hpv > 1.9 $$$$ Written by BCL::WriteToMDL,1htf MOE2012 3D HYDROLASE(ACID PROTEINASE) 41 44 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 38 2 0 0 0 0 8 34 1 0 0 0 0 8 37 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 34 1 0 0 0 0 10 31 1 0 0 0 0 10 36 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 39 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TeTeTeTe N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2TeTe S_Te2Te2TeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 R 3 S 4 S 9 S M BCL DBI - - - - - - - - - - - - M END > 1htf > 2.2 $$$$ Written by BCL::WriteToMDL,1i7z MOE2012 3D 1I7Z_l.pdb 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 5 S 6 R 7 S 11 S 13 S M BCL DBI - - - - - M END > 1i7z > 2.3 $$$$ Written by BCL::WriteToMDL,1i8z MOE2012 3D 1I8Z_l.pdb 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M BCL ATM S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 1i8z > 1.9299999 $$$$ Written by BCL::WriteToMDL,1ian MOE2012 3D 1ian_l.pdb 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi I_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2TeTeTePi O_Tr2Tr2TrPi C_TeTeTeTe M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1ian > 2 $$$$ Written by BCL::WriteToMDL,1iep MOE2012 3D a1iep_lig.ent 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 36 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - - - M END > 1iep > 2.0999999 $$$$ Written by BCL::WriteToMDL,1if7 MOE2012 3D 1IF7_l.pdb 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 R M BCL DBI - - - - - - - - - - M END > 1if7 > 1.98 $$$$ Written by BCL::WriteToMDL,1iy7 MOE2012 3D 1IY7_l.pdb 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi N_TrTrTrPi2 S_TeTeTeTePiPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond M BCL CHI 8 S M BCL DBI - - - - - - M END > 1iy7 > 2 $$$$ Written by BCL::WriteToMDL,1jla MOE2012 3D 1jla_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1jla > 2.5 $$$$ Written by BCL::WriteToMDL,1jsv MOE2012 3D 1JSV_l.pdb 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1jsv > 1.96 $$$$ Written by BCL::WriteToMDL,1k1j MOE2012 3D 1K1J_l.pdb 37 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 2 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 11 S M BCL DBI - - - - - - - - - - - - - M END > 1k1j > 2.2 $$$$ Written by BCL::WriteToMDL,1k22 MOE2012 3D 1K22_l.pdb 31 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond M BCL CHI 8 R 12 S M BCL DBI - - - - - - - M END > 1k22 > 1.9299999 $$$$ Written by BCL::WriteToMDL,1k7e MOE2012 3D LYASE 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi O_Te2Te2Te2Te C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - M END > 1k7e > 2.3 $$$$ Written by BCL::WriteToMDL,1k7f MOE2012 3D 1K7F_l.pdb 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 4 S M BCL DBI - - - - - - M END > 1k7f > 1.9 $$$$ Written by BCL::WriteToMDL,1ke5 MOE2012 3D a1ke5_lig.ent 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe M BCL BND ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - Z - - - - - - - - M END > 1ke5 > 2.2 $$$$ Written by BCL::WriteToMDL,1ke6 MOE2012 3D a1ke6_lig.ent 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_Tr2TrTrPi S_Te2Te2TeTe C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe M BCL BND ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1ke6 > 2 $$$$ Written by BCL::WriteToMDL,1ke7 MOE2012 3D a1ke7_lig.ent 28 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - Z - - - - - M END > 1ke7 > 2 $$$$ Written by BCL::WriteToMDL,1ke8 MOE2012 3D a1ke8_lig.ent 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - Z - - - - - - - M END > 1ke8 > 2 $$$$ Written by BCL::WriteToMDL,1ke9 MOE2012 3D a1ke9_lig.ent 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - Z - - - - - - - - - M END > 1ke9 > 2 $$$$ Written by BCL::WriteToMDL,1kv1 MOE2012 3D 1KV1_l.pdb 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - M END > 1kv1 > 2.5 $$$$ Written by BCL::WriteToMDL,1kv2 MOE2012 3D 1KV2_l.pdb 39 43 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - M END > 1kv2 > 2.8 $$$$ Written by BCL::WriteToMDL,1l2s MOE2012 3D 1L2S_l.pdb 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P S_TeTeTeTePiPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi M BCL BND ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - M END > 1l2s > 1.9400001 $$$$ Written by BCL::WriteToMDL,1l8g MOE2012 3D 1L8G_l.pdb 31 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 24 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 S M BCL DBI - - - - - - - - - - - M END > 1l8g > 2.5 $$$$ Written by BCL::WriteToMDL,1lqd MOE2012 3D 1LQD_l.pdb 32 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1lqd > 2.7 $$$$ Written by BCL::WriteToMDL,1m48 MOE2012 3D 1M48_l.pdb 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM N_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_DiDiPiPi C_DiDiPiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedTripleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 9 R 14 S M BCL DBI - - - - - - - - - M END > 1m48 > 1.95 $$$$ Written by BCL::WriteToMDL,1m7q MOE2012 3D a1m7q_lig.ent 33 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 20 1 0 0 0 0 14 24 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P F_S2P2P2P Cl_S2P2P2P Cl_S2P2P2P C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - M END > 1m7q > 2.4000001 $$$$ Written by BCL::WriteToMDL,1mmb MOE2012 3D 1MMB_l.pdb 36 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 24 1 0 0 0 0 2 27 2 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 25 1 0 0 0 0 13 29 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 30 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 O_Tr2Tr2TrPi O_Te2Te2TeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi S_Te2Te2TeTe S_Te2Te2TeTe H_S H_S H_S H_S M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 1 S 8 R 14 S M BCL DBI - - - - - - - - M END > 1mmb > 2.0999999 $$$$ Written by BCL::WriteToMDL,1mq5 MOE2012 3D 1MQ5_l.pdb 34 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - M END > 1mq5 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1mq6 MOE2012 3D 1MQ6_l.pdb 36 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - M END > 1mq6 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1mtv MOE2012 3D 1mtv_l.pdb 34 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M BCL ATM N_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBond M BCL CHI 15 R M BCL DBI - - - - - - - - - - - M END > 1mtv > 1.9 $$$$ Written by BCL::WriteToMDL,1mtw MOE2012 3D 1mtw_l.pdb 33 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond M BCL CHI 18 R 21 R M BCL DBI - - - - - - - - - - - M END > 1mtw > 1.9 $$$$ Written by BCL::WriteToMDL,1nhu MOE2012 3D 1NHU_l.pdb 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P Cl_S2P2P2P C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P M BCL BND NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 2 S M BCL DBI - - - - - - - - - - - M END > 1nhu > 2 $$$$ Written by BCL::WriteToMDL,1nhv MOE2012 3D 1NHV_l.pdb 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P Cl_S2P2P2P C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 M BCL BND NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond M BCL CHI 2 S M BCL DBI - - - - - - - - - - - - - - M END > 1nhv > 2.9000001 $$$$ Written by BCL::WriteToMDL,1o86 MOE2012 3D 1O86_l.pdb 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te O_Tr2Tr2TrPi O_Te2Te2Te2Te N_TeTeTeTe N_TrTrTrPi2 N_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 10 S 12 S 13 S M BCL DBI - - - - - - - M END > 1o86 > 2 $$$$ Written by BCL::WriteToMDL,1ogu MOE2012 3D a1o9u_lig.ent 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 2 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 23 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - M END > 1ogu > 2.4000001 $$$$ Written by BCL::WriteToMDL,1ohr MOE2012 3D 1OHR_l.pdb 44 47 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 44 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi H_S H_S H_S H_S M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 1 S 2 S 7 R 8 S 19 R 20 S M BCL DBI - - - - - - - - M END > 1ohr > 2.0999999 $$$$ Written by BCL::WriteToMDL,1oi9 MOE2012 3D a1oi9_lig.ent 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 2 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 3 19 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 25 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 24 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1oi9 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1oiq MOE2012 3D a1oiq_lig.ent 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond M BCL DBI - - - - - - - - M END > 1oiq > 2.3099999 $$$$ Written by BCL::WriteToMDL,1oir MOE2012 3D a1oir_lig.ent 31 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 26 R M BCL DBI - - - - - - - - - - M END > 1oir > 1.91 $$$$ Written by BCL::WriteToMDL,1oit MOE2012 3D a1oit_lig.ent 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 26 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 12 25 2 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi N_Tr2TrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1oit > 1.6 $$$$ Written by BCL::WriteToMDL,1opk MOE2012 3D a1opk_lig.ent 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1opk > 1.8 $$$$ Written by BCL::WriteToMDL,1ouk MOE2012 3D a1ouk_lig.ent 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 S M BCL DBI - - - - - - - - - - - M END > 1ouk > 2.5 $$$$ Written by BCL::WriteToMDL,1ouy MOE2012 3D a1ouy_lig.ent 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 34 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1ouy > 2.5 $$$$ Written by BCL::WriteToMDL,1ove MOE2012 3D a1ove_lig.ent 33 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - M END > 1ove > 2.0999999 $$$$ Written by BCL::WriteToMDL,1oz1 MOE2012 3D a1oz1_lig.ent 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - M END > 1oz1 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1p2a MOE2012 3D a1p2a_lig.ent 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1p2a > 2.5 $$$$ Written by BCL::WriteToMDL,1phg MOE2012 3D OXIDOREDUCTASE(OXYGENASE) 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1phg > 1.6 $$$$ Written by BCL::WriteToMDL,1pmq MOE2012 3D a1pmq_lig.ent 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 24 1 0 0 0 0 16 28 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - M END > 1pmq > 2.2 $$$$ Written by BCL::WriteToMDL,1ppc MOE2012 3D HYDROLASE(SERINE PROTEINASE) 37 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 19 R M BCL DBI - - - - - - - - - - - - - M END > 1ppc > 1.8 $$$$ Written by BCL::WriteToMDL,1pph MOE2012 3D HYDROLASE(SERINE PROTEINASE) 30 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M BCL ATM S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 N_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 12 S M BCL DBI - - - - - - - - - - M END > 1pph > 1.9 $$$$ Written by BCL::WriteToMDL,1pxi MOE2012 3D a1pxi_lig.ent 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - M END > 1pxi > 1.95 $$$$ Written by BCL::WriteToMDL,1pxj MOE2012 3D a1pxj_lig.ent 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi S_Te2Te2TeTe N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - M END > 1pxj > 2.3 $$$$ Written by BCL::WriteToMDL,1pxl MOE2012 3D a1pxl_lig.ent 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TeTeTeTe F_S2P2P2P F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1pxl > 2.5 $$$$ Written by BCL::WriteToMDL,1pxn MOE2012 3D a1pxn_lig.ent 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1pxn > 2.5 $$$$ Written by BCL::WriteToMDL,1pxp MOE2012 3D a1pxp_lig.ent 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1pxp > 2.3 $$$$ Written by BCL::WriteToMDL,1py5 MOE2012 3D a1py5_lig.ent 21 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - M END > 1py5 > 2.3 $$$$ Written by BCL::WriteToMDL,1pye MOE2012 3D a1pye_lig.ent 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 F_S2P2P2P F_S2P2P2P M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1pye > 2 $$$$ Written by BCL::WriteToMDL,1q3w MOE2012 3D a1q3w_lig.ent 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND ConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 1q3w > 2.3 $$$$ Written by BCL::WriteToMDL,1q5k MOE2012 3D a1q5k_lig.ent 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi S_Te2Te2TeTe N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1q5k > 1.9400001 $$$$ Written by BCL::WriteToMDL,1q8t MOE2012 3D a1q8t_lig.ent 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 9 R M BCL DBI - - - - M END > 1q8t > 2 $$$$ Written by BCL::WriteToMDL,1q8w MOE2012 3D a1q8w_lig.ent 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1q8w > 2.2 $$$$ Written by BCL::WriteToMDL,1qbu MOE2012 3D 1QBU_l.pdb 43 48 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 39 2 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 25 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 37 1 0 0 0 0 14 42 2 0 0 0 0 15 37 1 0 0 0 0 15 38 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 N_TrTrTrPi2 N_TrTrTrPi2 N_Tr2TrTrPi O_Tr2Tr2TrPi O_Te2Te2TeTe O_Te2Te2TeTe O_Tr2Tr2TrPi S_Te2Te2TeTe M BCL BND ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 3 R 4 R 5 R 6 R M BCL DBI - - - - - - - - - - - - - M END > 1qbu > 1.8 $$$$ Written by BCL::WriteToMDL,1qft MOE2012 3D LIGAND BINDING PROTEIN 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond M BCL DBI - - M END > 1qft > 1.25 $$$$ Written by BCL::WriteToMDL,1qhi MOE2012 3D 1QHI_l.pdb 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1qhi > 1.9 $$$$ Written by BCL::WriteToMDL,1qkn MOE2012 3D 1qkn_l.pdb 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - M END > 1qkn > 2.25 $$$$ Written by BCL::WriteToMDL,1ql9 MOE2012 3D 1QL9_l.pdb 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 1ql9 > 2.3 $$$$ Written by BCL::WriteToMDL,1qpe MOE2012 3D 1QPE_l.pdb 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 Cl_S2P2P2P H_S H_S M BCL BND AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1qpe > 2 $$$$ Written by BCL::WriteToMDL,1qs4 MOE2012 3D 1qs4_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M BCL ATM N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi Cl_S2P2P2P M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond M BCL DBI - - Z - - - - - M END > 1qs4 > 2.0999999 $$$$ Written by BCL::WriteToMDL,1r09 MOE2012 3D RHINOVIRUS COAT PROTEIN 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - M END > 1r09 > 2.9000001 $$$$ Written by BCL::WriteToMDL,1r0e MOE2012 3D a1r0e_lig.ent 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M BCL ATM C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 27 R M BCL DBI - - - - - - - - - - M END > 1r0e > 2.25 $$$$ Written by BCL::WriteToMDL,1r78 MOE2012 3D a1r78_lig.ent 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_DiDiPiPi C_DiDiPiPi C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedTripleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 6 S 8 S 10 R M BCL DBI - - - - Z - - M END > 1r78 > 2 $$$$ Written by BCL::WriteToMDL,1rek MOE2012 3D a1rek_lig.ent 41 44 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 11 R 12 R 37 S M BCL DBI - - - - - - - - - - - - M END > 1rek > 2.3 $$$$ Written by BCL::WriteToMDL,1rw8 MOE2012 3D a1rw8_lig.ent 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi F_S2P2P2P C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1rw8 > 2.4000001 $$$$ Written by BCL::WriteToMDL,1s9p MOE2012 3D 1s9p_l.pdb 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI E - - - - - - M END > 1s9p > 2.1300001 $$$$ Written by BCL::WriteToMDL,1s1t MOE2012 3D 1s1t_l.pdb 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1s1t > 2.4000001 $$$$ Written by BCL::WriteToMDL,1syn MOE2012 3D TRANSFERASE (METHYLTRANSFERASE) 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 29 S M BCL DBI - - - - - - - - - - - - M END > 1syn > 2 $$$$ Written by BCL::WriteToMDL,1thl MOE2012 3D 1THL_l.pdb 35 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 1 R 22 S M BCL DBI - - - - - - - - - - M END > 1thl > 1.7 $$$$ Written by BCL::WriteToMDL,1tng MOE2012 3D 1tng_l.pdb 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe H_S H_S H_S M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M END > 1tng > 1.8 $$$$ Written by BCL::WriteToMDL,1tnh MOE2012 3D 1tnh_l.pdb 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TeTeTeTe F_S2P2P2P H_S H_S H_S M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - M END > 1tnh > 1.8 $$$$ Written by BCL::WriteToMDL,1u3q MOE2012 3D 1u3q_l.pdb 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Te2Te2TeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1u3q > 2.4000001 $$$$ Written by BCL::WriteToMDL,1ung MOE2012 3D a1ung_lig.ent 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1ung > 2.3 $$$$ Written by BCL::WriteToMDL,1unl MOE2012 3D a1unl_lig.ent 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 3 S M BCL DBI - - - - - - - M END > 1unl > 2.2 $$$$ Written by BCL::WriteToMDL,1uom MOE2012 3D 1uom_l.pdb 32 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 16 R M BCL DBI - - - - - - - - - M END > 1uom > 2.28 $$$$ Written by BCL::WriteToMDL,1urw MOE2012 3D a1urw_lig.ent 32 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 23 31 2 0 0 0 0 23 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi S_TeTeTeTePiPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - - - M END > 1urw > 1.6 $$$$ Written by BCL::WriteToMDL,1uvs MOE2012 3D 1UVS_l.pdb 32 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 15 R M BCL DBI - - - - - - - M END > 1uvs > 2.8 $$$$ Written by BCL::WriteToMDL,1uvt MOE2012 3D SERINE PROTEASE 30 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM N_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi H_S H_S H_S M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1uvt > 2.5 $$$$ Written by BCL::WriteToMDL,1uy6 MOE2012 3D 1UY6_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uy6 > 1.9 $$$$ Written by BCL::WriteToMDL,1uy7 MOE2012 3D 1UY7_l.pdb 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uy7 > 1.9 $$$$ Written by BCL::WriteToMDL,1uyc MOE2012 3D 1UYC_l.pdb 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uyc > 2 $$$$ Written by BCL::WriteToMDL,1uyd MOE2012 3D 1UYD_l.pdb 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe Cl_S2P2P2P M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uyd > 2.2 $$$$ Written by BCL::WriteToMDL,1uyf MOE2012 3D 1UYF_l.pdb 30 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_DiDiPiPi C_DiDiPiPi F_S2P2P2P M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedTripleBond M BCL DBI - - - - - - - M END > 1uyf > 2 $$$$ Written by BCL::WriteToMDL,1uyg MOE2012 3D 1UYG_l.pdb 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P O_Tr2TrTrPi2 O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uyg > 2 $$$$ Written by BCL::WriteToMDL,1uyh MOE2012 3D 1UYH_l.pdb 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe F_S2P2P2P M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1uyh > 2.2 $$$$ Written by BCL::WriteToMDL,1uyi MOE2012 3D 1UYI_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_DiDiPiPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi F_S2P2P2P N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 1uyi > 2.2 $$$$ Written by BCL::WriteToMDL,1uyk MOE2012 3D 1UYK_l.pdb 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe F_S2P2P2P M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBondInRing AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - M END > 1uyk > 2.2 $$$$ Written by BCL::WriteToMDL,1v0p MOE2012 3D a1v0p_lig.ent 30 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 23 S M BCL DBI - - - - - - - - M END > 1v0p > 2 $$$$ Written by BCL::WriteToMDL,1v1k MOE2012 3D a1v1k_lig.ent 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 2 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 18 2 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 F_S2P2P2P N_TrTrTrPi2 O_Tr2TrTrPi2 C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 28 S M BCL DBI - - - - - - - - - M END > 1v1k > 2.3099999 $$$$ Written by BCL::WriteToMDL,1vjy MOE2012 3D a1vjy_lig.ent 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi M BCL BND NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - M END > 1vjy > 2 $$$$ Written by BCL::WriteToMDL,1vyw MOE2012 3D a1vyw_lig.ent 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1vyw > 2.3 $$$$ Written by BCL::WriteToMDL,1vyz MOE2012 3D a1vyz_lig.ent 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - M END > 1vyz > 2.21 $$$$ Written by BCL::WriteToMDL,1w0x MOE2012 3D a1w0x_lig.ent 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1w0x > 2.2 $$$$ Written by BCL::WriteToMDL,1w83 MOE2012 3D a1w83_lig.ent 31 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - M END > 1w83 > 2.5 $$$$ Written by BCL::WriteToMDL,1w84 MOE2012 3D a1w84_lig.ent 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi M BCL BND NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1w84 > 2.2 $$$$ Written by BCL::WriteToMDL,1wbn MOE2012 3D a1wbn_lig.ent 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 26 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1wbn > 2.4000001 $$$$ Written by BCL::WriteToMDL,1wbs MOE2012 3D a1wbs_lig.ent 33 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - M END > 1wbs > 1.8 $$$$ Written by BCL::WriteToMDL,1wbw MOE2012 3D a1wbw_lig.ent 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1wbw > 2.4100001 $$$$ Written by BCL::WriteToMDL,1wzy MOE2012 3D a1wzy_lig.ent 28 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond M BCL DBI - - - - - - - - - - - - M END > 1wzy > 2.5 $$$$ Written by BCL::WriteToMDL,1x76 MOE2012 3D 1x76_l.pdb 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 3 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_DiDiPiPi N_Di2DiPiPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedTripleBond M BCL DBI - - - - - - - M END > 1x76 > 2.2 $$$$ Written by BCL::WriteToMDL,1x78 MOE2012 3D 1x78_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe C_DiDiPiPi N_Di2DiPiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedTripleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 1x78 > 2.3 $$$$ Written by BCL::WriteToMDL,1x8b MOE2012 3D a1x8b_lig.ent 25 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1x8b > 1.8099999 $$$$ Written by BCL::WriteToMDL,1xp1 MOE2012 3D 1xp1_l.pdb 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing M BCL CHI 1 S 2 R 30 S 32 S M BCL DBI - - - - - - - - - M END > 1xp1 > 1.8 $$$$ Written by BCL::WriteToMDL,1xqc MOE2012 3D 1xqc_l.pdb 33 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 8 R 27 R 28 R M BCL DBI - - - - - - - - - M END > 1xqc > 2.05 $$$$ Written by BCL::WriteToMDL,1xws MOE2012 3D a1xws_lig.ent 31 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M BCL ATM C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1xws > 1.8 $$$$ Written by BCL::WriteToMDL,1y8y MOE2012 3D a1y8y_lig.ent 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TeTeTeTe M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 1y8y > 1.9960001 $$$$ Written by BCL::WriteToMDL,1y91 MOE2012 3D a1y91_lig.ent 33 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 32 1 0 0 0 0 3 33 2 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe S_TeTeTeTePiPi N_TrTrTrPi2 C_TeTeTeTe O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1y91 > 2.1500001 $$$$ Written by BCL::WriteToMDL,1yc3 MOE2012 3D 1YC3_l.pdb 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 1yc3 > 2.1199999 $$$$ Written by BCL::WriteToMDL,1ydr MOE2012 3D 1YDR_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 15 S M BCL DBI - - - - - - - M END > 1ydr > 2.2 $$$$ Written by BCL::WriteToMDL,1yds MOE2012 3D 1YDS_l.pdb 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 1yds > 2.2 $$$$ Written by BCL::WriteToMDL,1ydt MOE2012 3D 1YDT_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Br_S2P2P2P C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - E - - - M END > 1ydt > 2.3 $$$$ Written by BCL::WriteToMDL,1yi3 MOE2012 3D a1yi3_lig.ent 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 1yi3 > 2.5 $$$$ Written by BCL::WriteToMDL,1yim MOE2012 3D 1yim_l.pdb 33 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 1 R 2 R 11 S M BCL DBI - - - - - - - - - M END > 1yim > 1.9 $$$$ Written by BCL::WriteToMDL,1yin MOE2012 3D 1yin_l.pdb 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 1 R 2 R 12 S M BCL DBI - - - - - - - - - M END > 1yin > 2.2 $$$$ Written by BCL::WriteToMDL,1ykr MOE2012 3D a1ykr_lig.ent 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi S_TeTeTeTePiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 Cl_S2P2P2P Cl_S2P2P2P N_TrTrTrPi2 O_Tr2Tr2TrPi M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - - M END > 1ykr > 1.8 $$$$ Written by BCL::WriteToMDL,1yqj MOE2012 3D a1yqj_lig.ent 35 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL CHI 30 R M BCL DBI - - - - - - - - - - - - - - M END > 1yqj > 2 $$$$ Written by BCL::WriteToMDL,1yw2 MOE2012 3D a1yw2_lig.ent 31 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_TrTrTrPi2 O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1yw2 > 2.01 $$$$ Written by BCL::WriteToMDL,1ywr MOE2012 3D a1ywr_lig.ent 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 22 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 35 2 0 0 0 0 33 34 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 28 S M BCL DBI - - - - - - - - - - - M END > 1ywr > 1.95 $$$$ Written by BCL::WriteToMDL,1yxx MOE2012 3D a1yxx_lig.ent 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 8 13 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 17 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBondInRing ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBondInRing ConjugatedDoubleBondInRing ConjugatedSingleBond M BCL DBI - - - - - - - - M END > 1yxx > 2 $$$$ Written by BCL::WriteToMDL,1z5m MOE2012 3D a1z5m_lig.ent 35 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi Br_S2P2P2P N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 1z5m > 2.1700001 $$$$ Written by BCL::WriteToMDL,1zyj MOE2012 3D a1zyj_lig.ent 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - M END > 1zyj > 2 $$$$ Written by BCL::WriteToMDL,1zz2 MOE2012 3D a1zz2_lig.ent 33 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe S_TeTeTeTePiPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 1zz2 > 2 $$$$ Written by BCL::WriteToMDL,1zzl MOE2012 3D a1zzl_lig.ent 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 1 18 2 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 23 24 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_Tr2TrTrPi N_Tr2TrTrPi M BCL BND AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - M END > 1zzl > 2 $$$$ Written by BCL::WriteToMDL,2a0c MOE2012 3D a2a0c_lig.ent 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 23 S M BCL DBI - - - - - - - M END > 2a0c > 1.95 $$$$ Written by BCL::WriteToMDL,2ayr MOE2012 3D 2ayr_l.pdb 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 15 2 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe S_TeTeTeTePiPi O_Tr2TrTrPi2 C_TeTeTeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - - - M END > 2ayr > 1.9 $$$$ Written by BCL::WriteToMDL,2b52 MOE2012 3D a2b52_lig.ent 31 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe N_Te2TeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi O_Tr2Tr2TrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 2b52 > 1.88 $$$$ Written by BCL::WriteToMDL,2bak MOE2012 3D a2bak_lig.ent 43 48 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 35 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - - - - M END > 2bak > 2.2 $$$$ Written by BCL::WriteToMDL,2bal MOE2012 3D a2bal_lig.ent 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - M END > 2bal > 2.0999999 $$$$ Written by BCL::WriteToMDL,2be2 MOE2012 3D 2be2_l.pdb 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Tr2Tr2TrPi I_S2P2P2P C_TeTeTeTe S_Te2Te2TeTe C_TeTeTeTe C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - M END > 2be2 > 2.4300001 $$$$ Written by BCL::WriteToMDL,2bfy MOE2012 3D a2bfy_lig.ent 37 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBondInRing ConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - Z - - - - - - - - - M END > 2bfy > 1.8 $$$$ Written by BCL::WriteToMDL,2br1 MOE2012 3D a2br1_lig.ent 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond M BCL DBI - - - - - - - - - - M END > 2br1 > 2 $$$$ Written by BCL::WriteToMDL,2brb MOE2012 3D a2brb_lig.ent 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 2brb > 2.0999999 $$$$ Written by BCL::WriteToMDL,2brc MOE2012 3D 2BRC_l.pdb 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe O_Te2Te2TeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi O_Te2Te2TeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBondInRing AromaticDoubleBond NonConjugatedSingleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBondInRing AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - M END > 2brc > 1.6 $$$$ Written by BCL::WriteToMDL,2bre MOE2012 3D 2BRE_l.pdb 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Te2Te2TeTe Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - M END > 2bre > 2 $$$$ Written by BCL::WriteToMDL,2brg MOE2012 3D a2brg_lig.ent 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 2brg > 2.0999999 $$$$ Written by BCL::WriteToMDL,2brh MOE2012 3D a2brh_lig.ent 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 2brh > 2.0999999 $$$$ Written by BCL::WriteToMDL,2brm MOE2012 3D a2brm_lig.ent 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 13 2 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBondInRing AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 2brm > 2.2 $$$$ Written by BCL::WriteToMDL,2bro MOE2012 3D a2bro_lig.ent 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 13 2 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe N_TrTrTrPi2 C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBondInRing AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 25 S M BCL DBI - - - - - - - - - - M END > 2bro > 2.2 $$$$ Written by BCL::WriteToMDL,2bsm MOE2012 3D 2BSM_l.pdb 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M BCL ATM C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - M END > 2bsm > 2.05 $$$$ Written by BCL::WriteToMDL,2btr MOE2012 3D abtr_lig.ent 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi S_Te2Te2TeTe C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi M BCL BND ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - M END > 2btr > 1.85 $$$$ Written by BCL::WriteToMDL,2bts MOE2012 3D abts_lig.ent 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 1 19 2 0 0 0 0 2 19 2 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe S_Te2Te2TeTe C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi M BCL BND ConjugatedDoubleBond ConjugatedDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - M END > 2bts > 1.99 $$$$ Written by BCL::WriteToMDL,2byh MOE2012 3D 2BYH_l.pdb 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M BCL ATM O_Tr2Tr2TrPi C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND ConjugatedDoubleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - M END > 2byh > 1.9 $$$$ Written by BCL::WriteToMDL,2byi MOE2012 3D 2BYI_l.pdb 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - M END > 2byi > 1.6 $$$$ Written by BCL::WriteToMDL,2bz5 MOE2012 3D 2BZ5_l.pdb 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - - - - - - - - M END > 2bz5 > 1.9 $$$$ Written by BCL::WriteToMDL,2c6e MOE2012 3D 2C6E_2_pdk1_monoA.pdb 39 43 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 2 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi O_Tr2TrTrPi2 C_TeTeTeTe O_Te2Te2TeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond M BCL CHI 8 R M BCL DBI - - - - - - - - - - - - M END > 2c6e > 2.0999999 $$$$ Written by BCL::WriteToMDL,2ccs MOE2012 3D 2CCS_l.pdb 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - M END > 2ccs > 1.79 $$$$ Written by BCL::WriteToMDL,2cct MOE2012 3D 2CCT_l.pdb 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TeTeTeTe O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL DBI - - - - - - M END > 2cct > 2.3 $$$$ Written by BCL::WriteToMDL,2cgr MOE2012 3D 2CGR_l.pdb 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 3 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te N_Tr2TrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_DiDiPiPi N_Di2DiPiPi C_TrTrTrPi C_TrTrTrPi M BCL BND ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedTripleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 2cgr > 2.2 $$$$ Written by BCL::WriteToMDL,2csn MOE2012 3D 2CSN_l.pdb 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi S_TeTeTeTePiPi O_Tr2Tr2TrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe M BCL BND AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL DBI - - - - - - - M END > 2csn > 2.5 $$$$ Written by BCL::WriteToMDL,2exm MOE2012 3D a2exm_lig.ent 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - M END > 2exm > 1.8 $$$$ Written by BCL::WriteToMDL,2f4j MOE2012 3D a2f4j.pdb 33 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TeTeTeTe S_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedSingleBond NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - - - - - - - M END > 2f4j > 1.91 $$$$ Written by BCL::WriteToMDL,2izg MOE2012 3D 2izg_l.pdb 31 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M BCL CHI 8 S 11 S 16 R M BCL DBI - - M END > 2izg > 1.36 $$$$ Written by BCL::WriteToMDL,2pcp MOE2012 3D IMMUNOGLOBULIN 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing M BCL DBI - - - M END > 2pcp > 2.2 $$$$ Written by BCL::WriteToMDL,2qwi MOE2012 3D 2QWI_l.pdb 24 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M BCL ATM C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe O_Tr2TrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 M BCL BND ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBondInRing ConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond M BCL CHI 6 R 7 S 12 R M BCL DBI - - - - - M END > 2qwi > 2 $$$$ Written by BCL::WriteToMDL,3bto MOE2012 3D 3bto_l.pdb 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M BCL ATM S_Te2TeTeTePi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 3 R M BCL DBI - M END > 3bto > 1.66 $$$$ Written by BCL::WriteToMDL,3cpa MOE2012 3D 3CPA_l.pdb 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond M BCL CHI 6 S M BCL DBI - - - - - M END > 3cpa > 2 $$$$ Written by BCL::WriteToMDL,3erk MOE2012 3D TRANSFERASE 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond M BCL DBI - - - - - - - - M END > 3erk > 2.0999999 $$$$ Written by BCL::WriteToMDL,3ert MOE2012 3D 3ERT_l.pdb 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 29 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 M BCL ATM C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2TeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2TrTrPi2 C_TeTeTeTe C_TeTeTeTe N_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond M BCL DBI Z - - - - - - - - - M END > 3ert > 1.9 $$$$ Written by BCL::WriteToMDL,3std MOE2012 3D 3STD_l.pdb 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_DiDiPiPi N_Di2DiPiPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedTripleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL DBI - - - - - - - - - - - M END > 3std > 1.65 $$$$ Written by BCL::WriteToMDL,3tmn MOE2012 3D 3TMN_l.pdb 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM N_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Te2Te2Te2Te M BCL BND NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 2 S 9 S M BCL DBI - - - - - - M END > 3tmn > 1.7 $$$$ Written by BCL::WriteToMDL,4dfr MOE2012 3D OXIDO-REDUCTASE 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 25 S M BCL DBI - - - - - - - - - - - M END > 4dfr > 1.7 $$$$ Written by BCL::WriteToMDL,4std MOE2012 3D 4STD_l.pdb 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 O_Tr2Tr2TrPi O_Te2Te2TeTe F_S2P2P2P Br_S2P2P2P H_S M BCL BND AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond M BCL CHI 8 R M BCL DBI - - - - - - - M END > 4std > 2.1500001 $$$$ Written by BCL::WriteToMDL,5std MOE2012 3D 5std_l.pdb 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi F_S2P2P2P F_S2P2P2P C_TeTeTeTe M BCL BND AromaticSingleBond AromaticDoubleBond AromaticDoubleBond ConjugatedSingleBond AromaticSingleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond M BCL CHI 12 S M BCL DBI - - - - - - - - - - - M END > 5std > 1.95 $$$$ Written by BCL::WriteToMDL,5tln MOE2012 3D HYDROLASE (METALLOPROTEINASE) 25 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M BCL ATM O_Te2Te2TeTe H_S N_Tr2TrTrPi C_TrTrTrPi O_Te2Te2TeTe H_S C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe O_Te2Te2TeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 7 R M BCL DBI - - - - - - - M END > 5tln > 2.3 $$$$ Written by BCL::WriteToMDL,6std MOE2012 3D 6std_l.pdb 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M BCL ATM C_TeTeTeTe Br_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe Cl_S2P2P2P Cl_S2P2P2P C_TeTeTeTe O_Tr2Tr2TrPi S_Te2TeTeTePi C_TeTeTeTe M BCL BND NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing ConjugatedDoubleBond NonConjugatedSingleBond M BCL CHI 9 R 14 S 18 S M BCL DBI - - - - - M END > 6std > 1.8 $$$$ Written by BCL::WriteToMDL,7dfr MOE2012 3D OXIDO-REDUCTASE 32 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 1 0 1 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M BCL ATM N_Tr2TrTrPi C_TrTrTrPi N_TrTrTrPi2 N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TrTrTrPi N_Tr2TrTrPi C_TrTrTrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi O_Tr2Tr2TrPi N_TrTrTrPi2 C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te C_TrTrTrPi O_Tr2Tr2TrPi O_Te2Te2Te2Te M BCL BND AromaticDoubleBond AromaticSingleBond ConjugatedSingleBond AromaticSingleBond AromaticSingleBond ConjugatedDoubleBond AromaticSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond AromaticDoubleBond AromaticSingleBond NonConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond ConjugatedSingleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond AromaticSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond M BCL CHI 24 S M BCL DBI - - - - - - - - - - - M END > 7dfr > 2.5 $$$$ Written by BCL::WriteToMDL,7est MOE2012 3D HYDROLASE (SERINE PROTEINASE) 30 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M BCL ATM N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TeTeTeTe C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe F_S2P2P2P F_S2P2P2P F_S2P2P2P M BCL BND NonConjugatedSingleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond ConjugatedSingleBond ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 2 S 10 S M BCL DBI - - - - - - M END > 7est > 1.8 $$$$ Written by BCL::WriteToMDL,7std MOE2012 3D 7std_l.pdb 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M BCL ATM Cl_S2P2P2P C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TrTrTrPi C_TeTeTeTe C_TeTeTeTe N_TrTrTrPi2 C_TrTrTrPi O_Tr2Tr2TrPi C_TeTeTeTe C_TeTeTeTe Cl_S2P2P2P Cl_S2P2P2P C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe C_TeTeTeTe M BCL BND ConjugatedSingleBond AromaticSingleBond AromaticDoubleBond AromaticDoubleBond AromaticSingleBond AromaticDoubleBond NonConjugatedSingleBond AromaticSingleBond NonConjugatedSingleBond NonConjugatedSingleBond ConjugatedSingleBond ConjugatedDoubleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBond NonConjugatedSingleBondInRing NonConjugatedSingleBond NonConjugatedSingleBond M BCL CHI 8 R 13 S 17 S M BCL DBI - - - - M END > 7std > 1.8 $$$$ Written by BCL::WriteToMDL,830c MOE2012 3D 830C_l.pdb 48 50 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 M BCL DBI - - - - - - - - - M END > 830c > 1.6 $$$$ Written by BCL::WriteToMDL,966c MOE2012 3D 966C_l.pdb 48 50 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 1 0 3 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 1 0 2 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1 0 4 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 1 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M BCL DBI - - - - - - - - - M END > 966c > 1.9 $$$$