#COMMAND dkcombu S -ides /homcos_data/CCD/CCD_SDF_2D_20240403.des -tao 0.3 -tap 0.3 -tam 0.1 -con T -mtd 1 -nmcs 150 -Q ./SDF_2D/D11472_3.sdf -osc ./DKCOMBU_PDBLIG_20240403/D11472_3 #DATE_START Apr 9,2024 6:54:30 #DATE_END Apr 9,2024 6:54:56 #COMP_TIME_PROGRESS 0.204695 seconds #COMP_TIME 26.250059 seconds #QUERY_FILENAME ./SDF_2D/D11472_3.sdf #QUERY_NAME D11472_3 #QUERY_FILETYPE S #QUERY_MOLFORMULA C12_N5_O13_P3 #QUERY_NATOM 33 #QUERY_NHEAVYATOM 33 #ALGORITHM B #CONNECT_GRAPH T #MAX_DIF_TOPODIS 1 #THRE_TANIMOTO_MCS 0.100000 #THRE_TANIMOTO_ATOMPAIR 0.300000 #THRE_TANIMOTO_ONEATOM 0.300000 #LIBRARY_DIRECTORY /homcos_data/CCD/SDF_2D #LIBRARY_DESCRIPTOR /homcos_data/CCD/CCD_SDF_2D_20240403.des #NMOL_IN_LIBRARY 43067 #NMOL_SELECTED_BY_DESCRIPTORS 32934 #NMOL_CAL_MCS 150 #NMOL_OVER_THRE 150 #N_LIBRARY_FILE 0 [SIMILAR_MOLECULE_LIST] #[rank(1)] [molecular_num(2)] [file_num(3)] [file_offset(4)] [molecular_name(5)] #[similarity MCS(6)] [similarity ONEATOM(7)] [similarity ATOMPAIR(8)] #[Natompair(9)] [Nheavyatom(10)] [select_dis(11)] [molecular formula(12)] # [element_for_query]:CNCCCNOCCCCCCONNOCNCOPOPOPOOOOOOO # [ring_for_query]:aabaaabbaaabb a # [atom_number_for_query]: 111111111122222222223333 # :123456789012345678901234567890123 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :--------------------------------- 1 29512 0 0 N/NWX.sdf 1.000 1.000 1.000 33 33 0.000 H16_C12_N5_O13_P3 CNCCCNOCCCCCCONNOCNCOPOPOPOOOOOOO 2 9062 0 0 7/7DT.sdf 0.829 0.939 0.858 29 31 25.000 H17_C11_N4_O13_P3 --CCCNOCCCCCCONNO--COPOPOPOOOOOOO 3 13255 0 0 A/ATP.sdf 0.778 0.882 0.841 28 31 25.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 4 21500 0 0 H/HEJ.sdf 0.778 0.882 0.841 28 31 25.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 5 16119 0 0 C/CXC.sdf 0.757 0.912 0.840 28 32 34.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 6 21284 0 0 H/H6Y.sdf 0.757 0.857 0.824 28 32 29.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 7 21525 0 0 H/HFD.sdf 0.757 0.857 0.823 28 32 34.000 H15_C10_N5_O13_F_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 8 24194 0 0 J/JSQ.sdf 0.757 0.857 0.823 28 32 34.000 H15_C10_N5_O13_F_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 9 32743 0 0 Q/QBQ.sdf 0.757 0.912 0.846 28 32 36.000 H17_C11_N4_O14_P3 --CCCNOCCCCCCON-O--COPOPOPOOOOOOO 10 41257 0 0 X/X0F.sdf 0.757 0.857 0.833 28 32 34.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 11 3188 0 0 2/2OA.sdf 0.750 0.853 0.811 27 30 35.000 H16_C10_N5_O12_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 12 3970 0 0 3/3AT.sdf 0.750 0.853 0.805 27 30 37.000 H16_C10_N5_O12_P3 --CCCNOC-CCCCONN---COPOPOPOOOOOOO 13 17149 0 0 D/DTP.sdf 0.750 0.853 0.811 27 30 35.000 H16_C10_N5_O12_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 14 7691 0 0 6/6AT.sdf 0.737 0.886 0.824 28 33 37.000 H18_C11_N5_O13_P3_S --CCCNOC-CCCCONNO--COPOPOPOOOOOOO 15 8318 0 0 6/6U4.sdf 0.730 0.882 0.820 27 31 44.000 H16_C10_N5_O13_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 16 12292 0 0 A/A0P.sdf 0.730 0.829 0.800 27 31 29.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 17 12697 0 0 A/AD9.sdf 0.730 0.829 0.802 27 31 33.000 H16_C10_N5_O13_P2_V --CCCNOC-CCCCONNO--COPOPO-OOOOOOO 18 12678 0 0 A/ACP.sdf 0.730 0.882 0.806 27 31 29.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 19 12634 0 0 A/ABG.sdf 0.730 0.882 0.806 27 31 29.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 20 12821 0 0 A/AGS.sdf 0.730 0.829 0.806 27 31 27.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOPOP-OOOOOO 21 13047 0 0 A/ANP.sdf 0.730 0.829 0.800 27 31 29.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 22 13042 0 0 A/ANK.sdf 0.730 0.829 0.800 27 31 29.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 23 13107 0 0 A/APC.sdf 0.730 0.882 0.804 27 31 29.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COP-POPOOOOOOO 24 13247 0 0 A/ATG.sdf 0.730 0.829 0.806 27 31 27.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOPOP-OOOOOO 25 16121 0 0 C/CZU.sdf 0.730 0.829 0.809 27 31 27.000 H15_C10_N4_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 26 21521 0 0 H/HF7.sdf 0.730 0.882 0.814 27 31 44.000 H18_C11_N5_O12_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 27 22871 0 0 I/ITT.sdf 0.730 0.829 0.809 27 31 27.000 H15_C10_N4_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 28 34797 0 0 S/SAP.sdf 0.730 0.829 0.806 27 31 27.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOPOP-OOOOOO 29 35993 0 0 T/T99.sdf 0.730 0.829 0.796 27 31 27.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOPOPO-OOOOO 30 36034 0 0 T/TAT.sdf 0.730 0.829 0.796 27 31 27.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOPOPO-OOOOO 31 42363 0 0 Z/ZAN.sdf 0.730 0.829 0.794 27 31 29.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COP-POPOOOOOOO 32 16606 0 0 D/DDS.sdf 0.722 0.824 0.775 26 29 45.000 H16_C10_N5_O11_P3 --CCCNOC-CCCC-NN---COPOPOPOOOOOOO 33 16488 0 0 D/DAD.sdf 0.722 0.824 0.775 26 29 45.000 H16_C10_N5_O11_P3 --CCCNOC-CCCC-NN---COPOPOPOOOOOOO 34 10105 0 0 8/8BU.sdf 0.711 0.857 0.782 27 32 37.000 H17_C11_N5_O12_F_P3 --CCCNOC-CCCCONNO--COP-POPOOOOOOO 35 13089 0 0 A/AOV.sdf 0.711 0.806 0.793 27 32 38.000 H17_C10_N5_O14_P2_V --CCCNOC-CCCCONNO--COPOPO-OOOOOOO 36 16091 0 0 C/CZF.sdf 0.711 0.806 0.791 27 32 36.000 H15_C10_N4_O15_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 37 20716 0 0 G/GTP.sdf 0.711 0.857 0.831 27 32 36.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 38 21478 0 0 H/HDV.sdf 0.711 0.857 0.789 27 32 35.000 H17_C11_N5_O12_F_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 39 28550 0 0 N/N6E.sdf 0.711 0.857 0.803 27 32 30.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 40 35781 0 0 S/S9F.sdf 0.711 0.857 0.816 27 32 38.000 H17_C10_N5_O14_P3 --CC-NOCCCCCCON-O--COPOPOPOOOOOOO 41 18876 0 0 F/F86.sdf 0.706 0.758 0.794 24 25 9.000 H14_C12_N5_O7_P CNCCCNOCCCCCCONNOCNCOP-----O--O-- 42 17324 0 0 D/DZ4.sdf 0.703 0.800 0.765 26 30 39.000 H17_C10_N6_O11_P3 --CCCNOC-CCCC-NNO--COP-POPOOOOOOO 43 18697 0 0 F/F2A.sdf 0.703 0.853 0.776 26 30 39.000 H18_C11_N5_O11_P3 --CCCNOC-CCCC-NNO--COP-POPOOOOOOO 44 19018 0 0 F/FCJ.sdf 0.703 0.853 0.778 26 30 39.000 H18_C11_N5_O11_P3 --CCCNOC-CCCC-NNO--COPOP-POOOOOOO 45 35340 0 0 S/STP.sdf 0.703 0.800 0.767 26 30 37.000 H16_C10_N5_O11_P3_S --CCCNOC-CCCC-NNO--COPOPOPO-OOOOO 46 41994 0 0 Y/Y43.sdf 0.703 0.853 0.796 26 30 37.000 H15_C10_N4_O13_P3 --CCCNOC-CCCC-N-O--COPOPOPOOOOOOO 47 35682 0 0 S/S8L.sdf 0.694 0.794 0.792 25 28 57.000 H16_C10_N_O14_P3 CN-CC-OCC--CCO--O--COPOPOPOOOOOOO 48 7855 0 0 6/6FN.sdf 0.692 0.833 0.788 27 33 45.000 H15_C12_N5_O12_F_P3 --CCCNOC-CCCC-NNO--COPOPOPOOOOOOO 49 10232 0 0 8/8GT.sdf 0.692 0.833 0.810 27 33 40.000 H16_C10_N5_O15_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 50 13246 0 0 A/ATF.sdf 0.692 0.833 0.770 27 33 45.000 H16_C11_N5_O12_F2_P3 --CCCNOC-CCCCONNO--COPOP-POOOOOOO 51 27648 0 0 M/MGT.sdf 0.692 0.886 0.833 27 33 37.000 H20_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 52 27644 0 0 M/MGP.sdf 0.692 0.886 0.833 27 33 37.000 H19_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 53 27643 0 0 M/MGO.sdf 0.692 0.941 0.862 27 33 47.000 H20_C12_N4_O14_P3 --CCC-OC-CCCCONNO--COPOPOPOOOOOOO 54 35777 0 0 S/SRC.sdf 0.692 0.886 0.833 27 33 37.000 H20_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOPOPOOOOOOO 55 701 0 0 0/0OH.sdf 0.684 0.829 0.789 26 31 40.000 H18_C12_N5_O11_P3 --CCCN-C-CCCC-NNO--COPOPOPOOOOOOO 56 702 0 0 0/0OJ.sdf 0.684 0.829 0.793 26 31 23.000 H18_C12_N5_O11_P3 --CCCN-C-CCCC-NNO--COPOPOPOOOOOOO 57 13258 0 0 A/ATS.sdf 0.684 0.829 0.770 26 31 33.000 H18_C11_N5_O12_P2_AS --CCCNOC-CCCCONNO--COPOP--OOOOOOO 58 16710 0 0 D/DGT.sdf 0.684 0.882 0.818 26 31 46.000 H16_C10_N5_O13_P3 --CCCNOC-CCCC-N-O--COPOPOPOOOOOOO 59 20340 0 0 G/GH3.sdf 0.684 0.882 0.808 26 31 48.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCON----COPOPOPOOOOOOO 60 21569 0 0 H/HGV.sdf 0.684 0.829 0.767 26 31 47.000 H20_C12_N5_O11_P3 --CCCNOC-CCCC-NNO--COPOP-POOOOOOO 61 34992 0 0 S/SGT.sdf 0.684 0.829 0.792 26 31 46.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCC-N-O--COPOPOPOOOOOOO 62 38270 0 0 V/V3A.sdf 0.684 0.829 0.760 26 31 47.000 H17_C11_N5_O11_F_P3 --CCCNOC-CCCC-NNO--COPOP-POOOOOOO 63 38330 0 0 V/VA4.sdf 0.684 0.829 0.760 26 31 47.000 H17_C11_N5_O11_P3_CL --CCCNOC-CCCC-NNO--COPOP-POOOOOOO 64 586 0 0 0/0L4.sdf 0.683 0.865 0.778 28 36 46.000 H24_C16_N5_O12_P3 --CCCNOCCCCCC-NNO--COPOPOPOOOOOOO 65 15904 0 0 C/CTP.sdf 0.676 0.824 0.812 25 29 39.000 H16_C9_N3_O14_P3 --C-C-OCCC-CCO-NO--COPOPOPOOOOOOO 66 21519 0 0 H/HF4.sdf 0.676 0.824 0.812 25 29 39.000 H16_C9_N3_O14_P3 --C-C-OCCC-CCO-NO--COPOPOPOOOOOOO 67 33999 0 0 R/RTP.sdf 0.676 0.824 0.803 25 29 44.000 H15_C8_N4_O14_P3 -NCCC-OC---CCO-NO--COPOPOPOOOOOOO 68 37489 0 0 U/UTP.sdf 0.676 0.771 0.781 25 29 53.000 H15_C9_N2_O15_P3 -NCCC-OCC--CCO--O--COPOPOPOOOOOOO 69 1158 0 0 1/102.sdf 0.667 0.857 0.798 26 32 38.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 70 9048 0 0 7/7DD.sdf 0.667 0.818 0.775 24 27 34.000 H16_C11_N4_O10_P2 --CCCNOCCCCCCONNO--COPOP---OO-OO- 71 10140 0 0 8/8DG.sdf 0.667 0.857 0.809 26 32 50.000 H16_C10_N5_O14_P3 --CCCNOC-CCCC-N-O--COPOPOPOOOOOOO 72 11550 0 0 9/9GM.sdf 0.667 0.806 0.793 26 32 40.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-POOOOOOO 73 19927 0 0 G/G2P.sdf 0.667 0.857 0.796 26 32 40.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COP-POPOOOOOOO 74 20161 0 0 G/GAV.sdf 0.667 0.857 0.793 26 32 38.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOPOPO-OOOOO 75 20218 0 0 G/GCP.sdf 0.667 0.857 0.800 26 32 40.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COPOP-POOOOOOO 76 20714 0 0 G/GTN.sdf 0.667 0.806 0.793 26 32 40.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-POOOOOOO 77 20525 0 0 G/GNP.sdf 0.667 0.806 0.793 26 32 40.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-POOOOOOO 78 20680 0 0 G/GSP.sdf 0.667 0.857 0.798 26 32 38.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 79 20715 0 0 G/GTO.sdf 0.667 0.857 0.800 26 32 40.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COPOP-POOOOOOO 80 26126 0 0 L/L8S.sdf 0.667 0.806 0.760 26 32 38.000 H15_C10_N4_O14_P3_S --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 81 1193 0 0 1/112.sdf 0.659 0.889 0.772 27 35 32.000 H19_C12_N6_O13_P3_S --CCCNOC-CCCCONNO--COPOPOP-OOOOOO 82 13153 0 0 A/AQP.sdf 0.659 0.789 0.788 27 35 34.000 H17_C10_N5_O16_P4 --CCCNOC-CCCCONNO--COPOPOP-OOOOOO 83 9039 0 0 7/7D4.sdf 0.658 0.853 0.785 25 30 23.000 H16_C10_N5_O12_P3 ---CCNO--CCCCONN---COPOPOPOOOOOOO 84 10814 0 0 8/85T.sdf 0.658 0.909 0.853 25 30 42.000 H15_C10_N4_O13_P3 --C-C-OCCC-CC--NO-NCOPOPOPOOOOOOO 85 14663 0 0 B/BUP.sdf 0.658 0.750 0.763 25 30 50.000 H14_C9_N2_O15_P3_BR -NCCC-OCC--CCO--O--COPOPOPOOOOOOO 86 16688 0 0 D/DG3.sdf 0.658 0.853 0.786 25 30 56.000 H16_C10_N5_O12_P3 --CCCNOC-CCCC-N----COPOPOPOOOOOOO 87 27309 0 0 M/M5T.sdf 0.658 0.800 0.784 25 30 50.000 H17_C10_N2_O15_P3 -NCCC-OCC--CCO--O--COPOPOPOOOOOOO 88 29393 0 0 N/NZI.sdf 0.658 0.853 0.814 25 30 72.000 H17_C12_N2_O13_P3 -NCCC-OCCC-CC---O--COPOPOPOOOOOOO 89 32650 0 0 Q/QTP.sdf 0.658 0.909 0.796 25 30 41.000 H18_C12_N3_O12_P3 --CCCNOC-CCCC---O--COPOPOPOOOOOOO 90 13480 0 0 A/AT9.sdf 0.650 0.886 0.815 26 33 38.000 H17_C11_N5_O13_F_P3 --CCCNOC-CCCC-N-O--COPOPOPOOOOOOO 91 20007 0 0 G/G5J.sdf 0.650 0.886 0.804 26 33 42.000 H18_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 92 40274 0 0 W/W0F.sdf 0.650 0.886 0.811 26 33 35.000 H18_C11_N5_O14_P3 --CCCNOC-CCCCON----COPOPOPOOOOOOO 93 2069 0 0 1/1S0.sdf 0.649 0.848 0.810 24 28 48.000 H16_C9_N3_O13_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 94 15461 0 0 C/CH1.sdf 0.649 0.848 0.787 24 28 51.000 H16_C9_N3_O13_P3 --C-C-OCCC-CCO-N---COPOPOPOOOOOOO 95 16568 0 0 D/DCP.sdf 0.649 0.848 0.810 24 28 48.000 H16_C9_N3_O13_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 96 17187 0 0 D/DUT.sdf 0.649 0.794 0.782 24 28 62.000 H15_C9_N2_O14_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 97 18823 0 0 F/F6G.sdf 0.649 0.848 0.772 24 28 66.000 H17_C8_N4_O13_P3 -NCCC-OC---CC--NO--COPOPOPOOOOOOO 98 37112 0 0 U/U3H.sdf 0.649 0.794 0.761 24 28 65.000 H17_C9_N2_O14_P3 -NCCC-OCC--CCO-----COPOPOPOOOOOOO 99 1723 0 0 1/1GC.sdf 0.641 0.882 0.783 25 31 50.000 H18_C11_N5_O12_P3 --CCCNOC-CCCC-N-O--COP-POPOOOOOOO 100 9829 0 0 7/7Q6.sdf 0.641 0.829 0.775 25 31 48.000 H16_C10_N5_O12_P3_SE --CCCNOC-CCCC-N-O--COPOPOPO-OOOOO 101 12445 0 0 A/A5J.sdf 0.641 0.778 0.785 25 31 46.000 H18_C10_N3_O15_P3 C-CCC-OC-C-CC--NO--COPOPOPOOOOOOO 102 20323 0 0 G/GGH.sdf 0.641 0.882 0.785 25 31 50.000 H18_C11_N5_O12_P3 --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 103 28835 0 0 N/NG3.sdf 0.641 0.882 0.794 25 31 47.000 H17_C10_N6_O12_P3 --CCCNOC-CCCC-N----COPOPOPOOOOOOO 104 35981 0 0 T/T8T.sdf 0.641 0.829 0.775 25 31 48.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCC-N-O--COPOPOPO-OOOOO 105 40619 0 0 X/XG4.sdf 0.641 0.829 0.773 25 31 50.000 H17_C10_N6_O12_P3 --CCCNOC-CCCC-N-O--COP-POPOOOOOOO 106 2383 0 0 1/1TK.sdf 0.632 0.824 0.785 24 29 39.000 H15_C9_N3_O13_F_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 107 3368 0 0 2/2TM.sdf 0.632 0.824 0.774 24 29 43.000 H18_C10_N3_O13_P3 --C-C-OCCC-CCO-NO--COP-POPOOOOOOO 108 6164 0 0 5/523.sdf 0.632 0.879 0.810 24 29 43.000 H19_C10_N3_O13_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 109 11039 0 0 8/80J.sdf 0.632 0.824 0.785 24 29 39.000 H15_C9_N3_O13_F_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 110 13528 0 0 A/A0I.sdf 0.632 0.771 0.761 24 29 43.000 H17_C9_N4_O13_P3 --C-C-OCCC-CCO-NO--COP-POPOOOOOOO 111 13898 0 0 B/B7P.sdf 0.632 0.771 0.763 24 29 59.000 H14_C9_N2_O14_F_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 112 15860 0 0 C/CSG.sdf 0.632 0.879 0.812 24 29 39.000 H17_C9_N4_O13_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 113 36580 0 0 T/TTP.sdf 0.632 0.824 0.786 24 29 59.000 H17_C10_N2_O14_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 114 37752 0 0 U/UFQ.sdf 0.632 0.824 0.774 24 29 41.000 H16_C9_N3_O13_P3_S --C-C-OCCC-CCO-NO--COPOPOP-OOOOOO 115 41062 0 0 X/XRF.sdf 0.632 0.824 0.786 24 29 59.000 H17_C10_N2_O14_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 116 589 0 0 0/0L7.sdf 0.628 0.892 0.785 27 37 57.000 H24_C16_N5_O13_P3 --CCCNOCCCCCC-N-O--COPOPOPOOOOOOO 117 3484 0 0 2/2X3.sdf 0.625 0.857 0.807 25 32 55.000 H16_C10_N5_O14_P3 C--C--OCCC-CCO-NO--COPOPOPOOOOOOO 118 18255 0 0 E/ET9.sdf 0.625 0.912 0.799 25 32 42.000 H18_C12_N5_O12_P3 --CCCN-C-CCCC-N-O--COPOPOPOOOOOOO 119 19176 0 0 F/FHG.sdf 0.625 0.857 0.768 25 32 58.000 H17_C11_N5_O12_F_P3 --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 120 19887 0 0 G/G1C.sdf 0.625 0.857 0.768 25 32 58.000 H17_C11_N5_O12_P3_CL --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 121 19895 0 0 G/G1M.sdf 0.625 0.857 0.774 25 32 58.000 H20_C12_N5_O12_P3 --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 122 20192 0 0 G/GBR.sdf 0.625 0.857 0.768 25 32 58.000 H17_C11_N5_O12_P3_BR --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 123 20296 0 0 G/GFH.sdf 0.625 0.857 0.768 25 32 58.000 H17_C11_N5_O12_F_P3 --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 124 20264 0 0 G/GE6.sdf 0.625 0.806 0.783 25 32 42.000 H15_C10_N3_O15_F_P3 --CCCNOC---CCO-NO--COPOPOPOOOOOOO 125 20429 0 0 G/GKS.sdf 0.625 0.806 0.817 25 32 45.000 H19_C11_N4_O14_P3 --C-CNOC-CCCC-N-O--COPOPOPOOOOOOO 126 20633 0 0 G/GRC.sdf 0.625 0.857 0.768 25 32 58.000 H17_C11_N5_O12_P3_CL --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 127 28532 0 0 N/N5P.sdf 0.625 0.757 0.764 25 32 45.000 H17_C13_N2_O14_P3 --CCC-OCCCCCC---O--COPOPOPOOOOOOO 128 28521 0 0 N/N5C.sdf 0.625 0.757 0.771 25 32 34.000 H15_C9_N4_O16_P3 --C-C-OCCC-CCO-NO--COPOPOPOOOOOOO 129 16572 0 0 D/DCT.sdf 0.622 0.818 0.780 23 27 58.000 H16_C9_N3_O12_P3 --C-C-OCCC-CC--N---COPOPOPOOOOOOO 130 29142 0 0 N/NQ4.sdf 0.622 0.818 0.780 23 27 58.000 H16_C9_N3_O12_P3 --C-C-OCCC-CC--N---COPOPOPOOOOOOO 131 12679 0 0 A/ACQ.sdf 0.619 0.838 0.780 26 35 35.000 H19_C11_N5_O15_P4 --CCCNOC-CCCCONNO--COPOP-P-OOOOOO 132 35684 0 0 S/S96.sdf 0.619 0.789 0.765 26 35 37.000 H18_C15_N3_O13_P3_S --CCCNOC-CCCCO--O--COPOPOPOOOOOOO 133 13884 0 0 B/B7A.sdf 0.615 0.800 0.776 24 30 60.000 H15_C10_N2_O15_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 134 13893 0 0 B/B7J.sdf 0.615 0.853 0.802 24 30 42.000 H16_C10_N3_O14_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 135 20706 0 0 G/GTF.sdf 0.615 0.800 0.763 24 30 40.000 H14_C9_N3_O13_F2_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO 136 22056 0 0 H/HXB.sdf 0.615 0.800 0.786 24 30 60.000 H19_C11_N2_O14_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 137 41258 0 0 X/X0O.sdf 0.615 0.853 0.821 24 30 25.000 H18_C10_N3_O14_P3 C-CC-NOC---CCO--O--COPOPOPOOOOOOO 138 19924 0 0 G/G2M.sdf 0.610 0.833 0.761 25 33 66.000 H22_C13_N5_O12_P3 --CCCNOC-CCCC-N-O--COPOP-POOOOOOO 139 21991 0 0 H/HUV.sdf 0.610 0.784 0.778 25 33 45.000 H20_C15_N_O14_P3 --CCC-OCCCCCC---O--COPOPOPOOOOOOO 140 2516 0 0 2/23T.sdf 0.605 0.848 0.764 23 28 69.000 H17_C10_N2_O13_P3 -NCCC-OCC--CC------COPOPOPOOOOOOO 141 5952 0 0 4/4Y3.sdf 0.605 0.794 0.762 23 28 53.000 H15_C9_N3_O12_F_P3 --C-C-OCCC-CC--N---COPOPOPOOOOOOO 142 10124 0 0 8/8CP.sdf 0.605 0.794 0.761 23 28 52.000 H17_C9_N4_O12_P3 --C-C-OCCC-CC--NO--COPOP-POOOOOOO 143 16312 0 0 D/D4T.sdf 0.605 0.848 0.764 23 28 69.000 H15_C10_N2_O13_P3 -NCCC-OCC--CC------COPOPOPOOOOOOO 144 16279 0 0 D/D3T.sdf 0.605 0.848 0.764 23 28 69.000 H17_C10_N2_O13_P3 -NCCC-OCC--CC------COPOPOPOOOOOOO 145 34965 0 0 S/SFV.sdf 0.605 0.848 0.770 23 28 52.000 H18_C10_N3_O12_P3 --C-C-OCCC-CC--NO--COPOP-POOOOOOO 146 40561 0 0 X/XC5.sdf 0.605 0.848 0.768 23 28 52.000 H18_C10_N3_O12_P3 --C-C-OCCC-CC--NO--COP-POPOOOOOOO 147 14330 0 0 B/BKP.sdf 0.605 0.769 0.781 26 36 45.000 H17_C10_N5_O17_P4 --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 148 22074 0 0 H/HXZ.sdf 0.600 0.778 0.769 24 31 60.000 H21_C12_N2_O14_P3 -NCCC-OCC--CC---O--COPOPOPOOOOOOO 149 7867 0 0 6/6G0.sdf 0.591 0.795 0.785 26 37 46.000 H20_C11_N5_O17_P4 --CCCNOC-CCCCON-O--COPOPOP-OOOOOO 150 588 0 0 0/0L6.sdf 0.558 0.811 0.774 24 34 41.000 H25_C14_N4_O13_P3 --C-C-OCCC-CC--NO--COPOPOPOOOOOOO [ATOM_MATCHING] 1 |1 11|2 10|3 13|4 12|5 5|6 9|7 17|8 14|9 4|10 6|11 8|12 16|13 15|14 30|15 7|16 33|17 29|18 31|19 32|20 18|21 19|22 1|23 22|24 2|25 25|26 3|27 26|28 20|29 23|30 27|31 21|32 24|33 28 2 |3 17|4 19|5 21|6 26|7 16|8 28|9 20|10 22|11 25|12 15|13 30|14 29|15 24|16 23|17 31|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|28 11|29 7|30 3|31 12|32 8|33 4 3 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 4 |3 11|4 9|5 7|6 5|7 12|8 30|10 2|11 4|12 13|13 28|14 31|15 3|16 1|17 29|20 14|21 15|22 16|23 19|24 20|25 23|26 24|27 25|28 17|29 21|30 26|31 18|32 22|33 27 5 |3 5|4 16|5 11|6 9|7 4|8 12|10 7|11 8|12 3|13 14|14 13|15 6|16 18|17 15|20 2|21 1|22 30|23 27|24 31|25 28|26 32|27 23|28 21|29 22|30 26|31 24|32 25|33 29 6 |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|16 28|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 7 |3 20|4 26|5 24|6 27|7 21|8 18|10 31|11 28|12 15|13 16|14 19|15 30|16 32|17 17|20 14|21 13|22 2|23 4|24 5|25 8|26 9|27 10|28 1|29 6|30 11|31 3|32 7|33 12 8 |3 7|4 12|5 3|6 1|7 28|8 8|10 5|11 2|12 10|13 9|14 20|15 13|16 14|17 24|20 11|21 29|22 30|23 25|24 31|25 26|26 32|27 19|28 17|29 18|30 23|31 21|32 22|33 27 9 |3 3|4 2|5 21|6 6|7 19|8 10|9 22|10 12|11 18|12 5|13 8|14 26|15 14|17 25|20 7|21 23|22 30|23 4|24 31|25 15|26 32|27 16|28 1|29 11|30 24|31 28|32 13|33 29 10 |3 5|4 6|5 7|6 15|7 27|8 4|10 8|11 9|12 2|13 3|14 28|15 14|16 13|17 29|20 1|21 25|22 30|23 18|24 31|25 21|26 32|27 22|28 16|29 19|30 23|31 17|32 20|33 24 11 |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 28|12 15|13 17|15 27|16 26|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 12 |3 20|4 22|5 24|6 29|7 16|8 18|10 25|11 28|12 15|13 17|14 19|15 27|16 26|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 13 |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 28|12 15|13 17|15 27|16 26|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 14 |3 21|4 23|5 25|6 27|7 16|8 19|10 32|11 28|12 15|13 17|14 20|15 31|16 33|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|28 11|29 7|30 3|31 12|32 8|33 4 15 |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 28|12 15|13 17|15 27|16 26|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 16 |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|26 13|27 17|28 15|29 16|30 22|31 20|32 21|33 27 17 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|25 8|27 2|28 10|29 6|30 3|31 11|32 7|33 4 18 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 19 |3 17|4 27|5 25|6 20|7 16|8 28|10 23|11 21|12 15|13 30|14 29|15 22|16 24|17 31|20 14|21 13|22 10|23 9|24 6|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 20 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|28 10|29 6|30 3|31 11|32 7|33 4 21 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 22 |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|26 13|27 17|28 15|29 16|30 22|31 20|32 21|33 27 23 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 24 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|28 10|29 6|30 2|31 11|32 7|33 3 25 |3 6|4 11|5 3|6 13|7 27|8 7|10 4|11 1|12 9|13 8|14 19|15 12|17 23|20 10|21 28|22 29|23 24|24 30|25 25|26 31|27 18|28 16|29 17|30 22|31 20|32 21|33 26 26 |3 20|4 26|5 24|6 27|7 21|8 19|10 30|11 1|12 16|13 17|15 29|16 31|17 18|20 15|21 14|22 3|23 5|24 6|25 9|26 10|27 11|28 2|29 7|30 12|31 4|32 8|33 13 27 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 28 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|28 10|29 6|30 3|31 11|32 7|33 4 29 |3 12|4 30|5 26|6 21|7 7|8 10|10 27|11 17|12 6|13 8|14 11|15 13|16 28|17 9|20 4|21 5|22 1|23 22|24 2|25 23|26 3|27 14|29 15|30 20|31 18|32 19|33 24 30 |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|25 26|26 13|27 15|29 16|30 22|31 20|32 21|33 27 31 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 1|24 2|25 11|26 3|27 6|28 4|29 5|30 9|31 7|32 8|33 12 32 |3 14|4 9|5 5|6 3|7 27|8 18|10 6|11 2|12 26|13 22|15 1|16 7|20 28|21 29|22 11|23 23|24 12|25 24|26 13|27 17|28 15|29 16|30 21|31 19|32 20|33 25 33 |3 19|4 21|5 23|6 28|7 16|8 18|10 24|11 27|12 15|13 17|15 26|16 25|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 34 |3 30|4 13|5 15|6 20|7 31|8 28|10 16|11 19|12 25|13 26|14 29|15 18|16 17|17 27|20 24|21 23|22 9|24 5|25 8|26 1|27 2|28 10|29 6|30 3|31 11|32 7|33 4 35 |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|23 8|24 1|25 4|27 30|28 6|29 2|30 31|31 7|32 3|33 32 36 |3 1|4 10|5 7|6 12|7 18|8 3|10 9|11 2|12 6|13 4|14 16|15 11|17 17|20 8|21 19|22 30|23 21|24 31|25 24|26 32|27 27|28 22|29 25|30 28|31 23|32 26|33 29 37 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 38 |3 20|4 26|5 24|6 27|7 21|8 18|10 31|11 28|12 15|13 16|15 30|16 32|17 17|20 14|21 13|22 2|23 4|24 5|25 8|26 9|27 10|28 1|29 6|30 11|31 3|32 7|33 12 39 |3 6|4 5|5 1|6 13|7 19|8 7|10 2|11 3|12 9|13 8|14 17|15 12|17 18|20 10|21 20|22 30|23 23|24 31|25 26|26 32|27 27|28 21|29 24|30 28|31 22|32 25|33 29 40 |3 7|4 8|6 17|7 28|8 6|9 9|10 10|11 11|12 4|13 5|14 27|15 15|17 29|20 3|21 1|22 30|23 20|24 31|25 23|26 32|27 24|28 18|29 21|30 25|31 19|32 22|33 26 41 |1 2|2 4|3 14|4 12|5 19|6 9|7 21|8 5|9 15|10 16|11 17|12 7|13 18|14 8|15 11|16 20|17 22|18 1|19 6|20 3|21 10|22 24|28 23|31 39 42 |3 14|4 9|5 5|6 3|7 28|8 18|10 6|11 2|12 27|13 22|15 1|16 7|17 23|20 29|21 30|22 11|24 12|25 25|26 13|27 17|28 15|29 16|30 21|31 19|32 20|33 26 43 |3 17|4 27|5 25|6 20|7 16|8 28|10 23|11 21|12 15|13 29|15 22|16 24|17 30|20 14|21 5|22 1|24 6|25 9|26 10|27 11|28 2|29 7|30 12|31 3|32 8|33 13 44 |3 18|4 1|5 26|6 21|7 17|8 28|10 24|11 22|12 16|13 29|15 23|16 25|17 30|20 15|21 6|22 2|23 5|24 7|26 11|27 12|28 3|29 8|30 13|31 4|32 9|33 14 45 |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 28|12 15|13 17|15 27|16 26|17 18|20 14|21 13|22 9|23 12|24 5|25 8|26 1|27 2|29 6|30 3|31 11|32 7|33 4 46 |3 10|4 4|5 2|6 6|7 17|8 9|10 3|11 7|12 11|13 8|15 5|17 16|20 12|21 18|22 28|23 21|24 29|25 24|26 30|27 25|28 19|29 22|30 26|31 20|32 23|33 27 47 |1 10|2 11|4 9|5 6|7 24|8 4|9 8|12 2|13 3|14 22|17 25|20 1|21 21|22 26|23 14|24 27|25 17|26 28|27 18|28 12|29 15|30 19|31 13|32 16|33 20 48 |3 12|4 10|5 8|6 2|7 19|8 13|10 6|11 3|12 16|13 14|15 5|16 7|17 15|20 20|21 21|22 22|23 23|24 24|25 25|26 26|27 27|28 32|29 30|30 28|31 33|32 31|33 29 49 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 50 |3 23|4 25|5 27|6 32|7 18|8 21|10 28|11 31|12 17|13 19|14 22|15 30|16 29|17 20|20 16|21 15|22 11|23 14|24 5|26 1|27 2|28 12|29 6|30 3|31 13|32 7|33 4 51 |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 52 |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|17 18|20 14|21 5|22 1|23 4|24 6|25 9|26 10|27 11|28 2|29 7|30 12|31 3|32 8|33 13 53 |3 21|4 23|5 28|7 16|8 19|10 29|11 32|12 15|13 17|14 20|15 31|16 30|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|28 11|29 7|30 3|31 12|32 8|33 4 54 |3 1|4 10|5 33|6 28|7 12|8 5|10 31|11 7|12 2|13 4|14 27|15 30|17 26|20 3|21 13|22 14|23 17|24 18|25 21|26 22|27 23|28 15|29 19|30 24|31 16|32 20|33 25 55 |3 21|4 23|5 25|6 27|8 20|10 30|11 28|12 15|13 18|15 29|16 31|17 19|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|28 11|29 7|30 3|31 12|32 8|33 4 56 |3 21|4 23|5 25|6 27|8 20|10 30|11 28|12 15|13 18|15 29|16 31|17 19|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|28 11|29 7|30 3|31 12|32 8|33 4 57 |3 17|4 27|5 25|6 20|7 12|8 13|10 23|11 21|12 11|13 15|14 14|15 22|16 24|17 16|20 10|21 6|22 5|23 8|24 28|27 2|28 7|29 29|30 3|31 9|32 31|33 4 58 |3 20|4 22|5 24|6 30|7 16|8 19|10 25|11 28|12 15|13 17|15 27|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 59 |3 20|4 22|5 24|6 30|7 16|8 18|10 25|11 28|12 15|13 17|14 19|15 27|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 60 |3 18|4 28|5 26|6 21|7 17|8 29|10 24|11 22|12 16|13 30|15 23|16 25|17 31|20 15|21 5|22 1|23 4|24 6|26 11|27 12|28 2|29 7|30 13|31 3|32 8|33 14 61 |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 27|12 15|13 17|15 26|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 62 |3 18|4 28|5 26|6 21|7 17|8 29|10 24|11 22|12 16|13 30|15 23|16 25|17 31|20 15|21 5|22 1|23 4|24 6|26 11|27 12|28 2|29 7|30 13|31 3|32 8|33 14 63 |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 22|15 1|16 7|17 23|20 30|21 31|22 11|23 24|24 12|26 13|27 17|28 15|29 16|30 21|31 19|32 20|33 27 64 |3 17|4 22|5 24|6 29|7 16|8 18|9 23|10 25|11 28|12 15|13 19|15 27|16 26|17 20|20 14|21 13|22 2|23 4|24 5|25 6|26 7|27 8|28 1|29 11|30 9|31 3|32 12|33 10 65 |3 9|5 5|7 14|8 10|9 6|10 4|12 13|13 12|14 11|16 8|17 15|20 16|21 17|22 18|23 21|24 22|25 25|26 26|27 27|28 19|29 23|30 28|31 20|32 24|33 29 66 |3 25|5 3|7 24|8 22|9 1|10 27|12 19|13 20|14 23|16 2|17 21|20 18|21 17|22 14|23 13|24 10|25 9|26 6|27 5|28 15|29 11|30 7|31 16|32 12|33 8 67 |2 19|3 17|4 25|5 23|7 16|8 26|12 15|13 28|14 27|16 20|17 29|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 68 |2 26|3 17|4 23|5 27|7 16|8 18|9 29|12 15|13 20|14 19|17 21|20 14|21 5|22 1|23 4|24 6|25 9|26 10|27 11|28 2|29 7|30 12|31 3|32 8|33 13 69 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|28 11|29 7|30 3|31 12|32 8|33 4 70 |3 13|4 15|5 17|6 22|7 12|8 24|9 16|10 18|11 21|12 11|13 26|14 25|15 20|16 19|17 27|20 10|21 9|22 6|23 5|24 2|28 7|29 3|31 8|32 4 71 |3 20|4 22|5 24|6 30|7 16|8 19|10 25|11 28|12 15|13 17|15 27|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 72 |3 5|4 4|5 3|6 7|7 8|8 29|10 30|11 1|12 6|13 28|14 19|15 32|17 18|20 23|21 24|22 12|23 10|24 16|26 27|27 14|28 9|29 11|30 15|31 25|32 13|33 17 73 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 74 |3 12|4 10|5 3|6 5|7 17|8 13|10 2|11 6|12 18|13 15|14 14|15 8|17 16|20 19|21 20|22 21|23 24|24 25|25 28|26 29|27 30|29 26|30 31|31 23|32 27|33 32 75 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 76 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 9|23 12|24 6|26 1|27 3|28 10|29 7|30 4|31 11|32 8|33 5 77 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 78 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 9|23 12|24 6|25 2|26 1|28 10|29 7|30 4|31 11|32 8|33 5 79 |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 80 |3 7|4 6|5 4|6 2|7 26|8 9|10 5|11 8|12 11|13 10|14 19|15 1|17 23|20 12|21 27|22 29|23 24|24 30|25 25|26 31|28 15|29 16|30 17|31 20|32 21|33 22 81 |3 25|4 27|5 29|6 34|7 20|8 23|10 30|11 33|12 19|13 21|14 24|15 32|16 31|17 22|20 18|21 17|22 13|23 16|24 9|25 12|26 5|28 14|29 10|30 7|31 15|32 11|33 8 82 |3 11|4 8|5 10|6 5|7 12|8 34|10 2|11 4|12 13|13 32|14 35|15 3|16 1|17 33|20 14|21 15|22 16|23 19|24 20|25 23|26 24|28 17|29 21|30 25|31 18|32 22|33 26 83 |4 9|5 4|6 2|7 14|10 5|11 1|12 13|13 12|14 30|15 6|16 7|20 15|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 84 |3 22|5 25|7 21|8 8|9 24|10 26|12 11|13 9|16 27|17 10|19 6|20 12|21 13|22 1|23 14|24 15|25 4|26 17|27 18|28 2|29 5|30 19|31 3|32 16|33 20 85 |2 3|3 19|4 6|5 13|7 11|8 17|9 2|12 21|13 15|14 14|17 16|20 23|21 18|22 5|23 20|24 9|25 25|26 12|27 28|28 22|29 26|30 29|31 24|32 27|33 30 86 |3 19|4 21|5 23|6 29|7 16|8 18|10 24|11 27|12 15|13 17|15 26|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 87 |2 12|3 2|4 8|5 13|7 15|8 3|9 7|12 5|13 4|14 30|17 29|20 1|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 88 |2 15|3 7|4 13|5 11|7 16|8 4|9 12|10 6|12 8|13 2|17 3|20 9|21 20|22 28|23 23|24 29|25 26|26 30|27 17|28 21|29 24|30 18|31 22|32 25|33 27 89 |3 19|4 25|5 23|6 26|7 20|8 18|10 29|11 27|12 15|13 16|17 17|20 14|21 13|22 2|23 4|24 5|25 8|26 9|27 10|28 1|29 6|30 11|31 3|32 7|33 12 90 |3 1|4 11|5 8|6 15|7 28|8 3|10 10|11 2|12 7|13 5|15 13|17 24|20 9|21 29|22 31|23 25|24 32|25 26|26 33|27 20|28 18|29 19|30 23|31 21|32 22|33 27 91 |3 11|4 17|5 4|6 19|7 9|8 12|10 5|11 1|12 15|13 13|14 7|15 18|17 8|20 16|21 10|22 31|23 28|24 32|25 29|26 33|28 22|29 23|30 24|31 25|32 26|33 27 92 |3 14|4 1|5 19|6 20|7 13|8 15|10 4|11 3|12 12|13 11|14 16|15 21|20 5|21 24|22 6|23 27|24 7|25 30|26 8|27 31|28 25|29 28|30 32|31 26|32 29|33 33 93 |3 20|5 24|7 21|8 19|9 23|10 25|12 17|13 18|16 26|17 1|20 16|21 15|22 9|23 2|24 10|25 5|26 12|27 7|28 4|29 6|30 13|31 8|32 11|33 14 94 |3 9|5 5|7 14|8 10|9 6|10 4|12 13|13 12|14 11|16 8|20 15|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 95 |3 9|5 5|7 13|8 10|9 6|10 4|12 12|13 11|16 8|17 14|20 15|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 96 |2 3|3 9|4 6|5 4|7 13|8 10|9 5|12 12|13 11|17 14|20 15|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 97 |2 28|3 7|4 3|5 1|7 26|8 8|12 11|13 9|16 4|17 10|20 12|21 13|22 14|23 17|24 18|25 21|26 22|27 23|28 15|29 19|30 24|31 16|32 20|33 25 98 |2 5|3 9|4 2|5 6|7 14|8 10|9 8|12 13|13 12|14 11|20 15|21 16|22 17|23 20|24 21|25 24|26 25|27 26|28 18|29 22|30 27|31 19|32 23|33 28 99 |3 15|4 10|5 6|6 4|7 29|8 19|10 7|11 2|12 28|13 23|15 1|17 24|20 30|21 31|22 12|24 13|25 26|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 27 100 |3 20|4 27|5 29|6 23|7 16|8 19|10 30|11 24|12 15|13 17|15 26|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 2|27 1|29 7|30 3|31 12|32 8|33 4 101 |1 2|3 10|4 3|5 8|7 15|8 11|10 6|12 14|13 12|16 7|17 13|20 16|21 17|22 29|23 26|24 30|25 27|26 31|27 22|28 20|29 21|30 25|31 23|32 24|33 28 102 |3 22|4 28|5 3|6 24|7 21|8 29|10 4|11 1|12 20|13 30|15 26|17 31|20 19|21 11|22 5|23 10|24 6|26 15|27 16|28 8|29 12|30 17|31 9|32 13|33 18 103 |3 6|4 5|5 3|6 15|7 13|8 7|10 4|11 1|12 9|13 8|15 11|20 10|21 28|22 29|23 25|24 30|25 26|26 31|27 21|28 19|29 20|30 24|31 22|32 23|33 27 104 |3 15|4 10|5 6|6 4|7 29|8 19|10 7|11 2|12 28|13 23|15 1|17 24|20 30|21 31|22 12|23 25|24 13|25 26|26 14|27 18|29 17|30 22|31 20|32 21|33 27 105 |3 15|4 10|5 6|6 4|7 29|8 19|10 7|11 2|12 28|13 23|15 1|17 24|20 30|21 31|22 12|24 13|25 26|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 27 106 |3 4|5 9|7 25|8 5|9 11|10 7|12 8|13 6|16 14|17 21|20 10|21 26|22 27|23 22|24 28|25 23|26 29|27 17|28 15|29 16|30 20|31 18|32 19|33 24 107 |3 9|5 10|7 4|8 7|9 11|10 15|12 3|13 5|14 8|16 27|17 6|20 2|21 1|22 24|24 21|25 20|26 17|27 16|28 25|29 22|30 18|31 26|32 23|33 19 108 |3 10|5 5|7 14|8 11|9 7|10 4|12 13|13 12|16 9|17 15|20 16|21 17|22 18|23 21|24 22|25 25|26 26|27 27|28 19|29 23|30 28|31 20|32 24|33 29 109 |3 1|5 7|7 25|8 3|9 9|10 5|12 6|13 4|16 13|17 21|20 8|21 26|22 27|23 22|24 28|25 23|26 29|27 16|28 14|29 15|30 20|31 18|32 19|33 24 110 |3 5|5 1|7 19|8 6|9 2|10 4|12 8|13 7|14 18|16 12|17 17|20 9|21 20|22 27|24 28|25 24|26 29|27 15|28 16|29 22|30 25|31 21|32 23|33 26 111 |2 28|3 6|4 1|5 26|7 7|8 5|9 24|12 8|13 4|17 3|20 9|21 10|22 11|23 14|24 15|25 18|26 19|27 20|28 12|29 16|30 21|31 13|32 17|33 22 112 |3 9|5 1|7 10|8 11|9 7|10 2|12 15|13 13|16 3|17 14|20 16|21 17|22 18|23 21|24 22|25 25|26 26|27 27|28 19|29 23|30 28|31 20|32 24|33 29 113 |2 24|3 20|4 29|5 25|7 16|8 19|9 27|12 15|13 17|17 18|20 14|21 13|22 1|23 4|24 5|25 8|26 9|27 10|28 2|29 6|30 11|31 3|32 7|33 12 114 |3 4|5 10|7 19|8 5|9 3|10 9|12 7|13 6|14 18|16 2|17 20|20 11|21 21|22 26|23 24|24 27|25 15|26 28|28 22|29 14|30 16|31 23|32 25|33 17 115 |2 13|3 8|4 5|5 7|7 19|8 9|9 4|12 11|13 10|17 18|20 12|21 20|22 27|23 23|24 28|25 26|26 29|27 15|28 21|29 24|30 16|31 22|32 25|33 17 116 |3 18|4 16|5 7|6 6|7 22|8 19|9 9|10 2|11 4|12 23|13 20|15 3|17 21|20 24|21 25|22 26|23 29|24 30|25 33|26 34|27 35|28 27|29 31|30 36|31 28|32 32|33 37 117 |1 2|4 3|7 22|8 31|9 4|10 1|12 21|13 29|14 32|16 26|17 30|20 20|21 19|22 16|23 15|24 12|25 11|26 8|27 7|28 17|29 13|30 9|31 18|32 14|33 10 118 |3 1|4 12|5 8|6 15|8 3|10 10|11 2|12 6|13 4|15 13|17 24|20 9|21 28|22 30|23 25|24 31|25 26|26 32|27 20|28 18|29 19|30 23|31 21|32 22|33 27 119 |3 18|4 29|5 27|6 21|7 17|8 30|10 25|11 22|12 16|13 31|15 24|17 32|20 15|21 5|22 1|23 4|24 6|26 11|27 12|28 2|29 7|30 13|31 3|32 8|33 14 120 |3 15|4 10|5 6|6 4|7 30|8 19|10 7|11 2|12 29|13 23|15 1|17 24|20 31|21 32|22 12|23 25|24 13|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 28 121 |3 15|4 10|5 6|6 4|7 30|8 19|10 7|11 2|12 29|13 23|15 1|17 24|20 31|21 32|22 12|23 25|24 13|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 28 122 |3 16|4 10|5 6|6 4|7 30|8 20|10 7|11 2|12 29|13 24|15 1|17 25|20 31|21 32|22 12|23 26|24 13|26 15|27 19|28 17|29 18|30 23|31 21|32 22|33 28 123 |3 18|4 29|5 27|6 21|7 17|8 30|10 25|11 22|12 16|13 31|15 24|17 32|20 15|21 5|22 1|23 4|24 6|26 11|27 12|28 2|29 7|30 13|31 3|32 8|33 14 124 |3 3|4 6|5 10|6 14|7 15|8 2|12 4|13 1|14 16|16 12|17 17|20 5|21 20|22 30|23 21|24 31|25 24|26 32|27 25|28 22|29 27|30 26|31 23|32 28|33 29 125 |3 20|5 29|6 23|7 16|8 19|10 27|11 24|12 15|13 17|15 26|17 18|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 126 |3 15|4 10|5 6|6 4|7 30|8 19|10 7|11 2|12 29|13 23|15 1|17 24|20 31|21 32|22 12|23 25|24 13|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 28 127 |3 13|4 11|5 6|7 14|8 18|9 12|10 5|11 7|12 15|13 16|17 17|20 19|21 20|22 21|23 24|24 25|25 28|26 29|27 30|28 22|29 26|30 31|31 23|32 27|33 32 128 |3 12|5 4|7 13|8 14|9 10|10 5|12 18|13 16|14 15|16 6|17 17|20 19|21 20|22 21|23 24|24 25|25 28|26 29|27 30|28 22|29 26|30 31|31 23|32 27|33 32 129 |3 9|5 5|7 13|8 10|9 6|10 4|12 12|13 11|16 8|20 14|21 15|22 16|23 19|24 20|25 23|26 24|27 25|28 17|29 21|30 26|31 18|32 22|33 27 130 |3 3|5 1|7 15|8 4|9 2|10 8|12 6|13 5|16 7|20 10|21 9|22 25|23 18|24 26|25 21|26 27|27 22|28 14|29 19|30 23|31 17|32 20|33 24 131 |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 1|28 10|29 6|30 2|31 11|32 7|33 3 132 |3 5|4 6|5 7|6 18|7 29|8 4|10 8|11 14|12 2|13 3|14 30|17 31|20 1|21 28|22 32|23 21|24 33|25 24|26 34|27 25|28 19|29 22|30 26|31 20|32 23|33 27 133 |2 28|3 8|4 6|5 29|7 26|8 9|9 5|12 1|13 10|17 11|20 12|21 13|22 14|23 17|24 18|25 21|26 22|27 23|28 15|29 19|30 24|31 16|32 20|33 25 134 |3 8|5 5|7 26|8 9|9 6|10 29|12 1|13 10|16 30|17 11|20 12|21 13|22 14|23 17|24 18|25 21|26 22|27 23|28 15|29 19|30 24|31 16|32 20|33 25 135 |3 14|5 9|7 28|8 18|9 10|10 7|12 27|13 22|16 8|17 23|20 29|21 30|22 11|23 24|24 12|25 25|26 13|27 17|28 15|29 16|30 21|31 19|32 20|33 26 136 |2 8|3 20|4 15|5 11|7 27|8 23|9 13|12 26|13 24|17 25|20 28|21 29|22 4|23 3|24 7|25 9|26 10|27 14|28 21|29 18|30 16|31 22|32 19|33 17 137 |1 6|3 5|4 10|6 11|7 25|8 4|12 2|13 3|14 26|17 27|20 1|21 23|22 28|23 16|24 29|25 19|26 30|27 20|28 14|29 17|30 21|31 15|32 18|33 22 138 |3 15|4 10|5 6|6 4|7 31|8 19|10 7|11 2|12 30|13 23|15 1|17 24|20 32|21 33|22 12|23 25|24 13|26 14|27 18|28 16|29 17|30 22|31 20|32 21|33 29 139 |3 11|4 5|5 16|7 28|8 8|9 6|10 15|11 4|12 10|13 9|17 24|20 12|21 29|22 31|23 25|24 32|25 26|26 33|27 20|28 18|29 19|30 23|31 21|32 22|33 27 140 |2 13|3 8|4 10|5 14|7 7|8 18|9 16|12 6|13 19|20 5|21 4|22 1|23 20|24 21|25 24|26 25|27 26|28 2|29 22|30 27|31 3|32 23|33 28 141 |3 14|5 4|7 11|8 13|9 27|10 3|12 10|13 12|16 26|20 8|21 9|22 5|23 23|24 6|25 24|26 7|27 17|28 15|29 16|30 21|31 19|32 20|33 25 142 |3 9|5 5|7 13|8 10|9 6|10 4|12 12|13 11|16 8|17 14|20 15|21 16|22 17|23 20|24 21|26 24|27 25|28 18|29 22|30 26|31 19|32 23|33 27 143 |2 22|3 17|4 19|5 23|7 16|8 27|9 25|12 15|13 28|20 14|21 13|22 10|23 9|24 6|25 5|26 1|27 2|28 11|29 7|30 3|31 12|32 8|33 4 144 |2 13|3 8|4 10|5 14|7 7|8 18|9 16|12 6|13 19|20 5|21 4|22 1|23 20|24 21|25 24|26 25|27 26|28 2|29 22|30 27|31 3|32 23|33 28 145 |3 17|5 25|7 16|8 26|9 19|10 23|12 15|13 27|16 24|17 28|20 14|21 7|22 3|23 6|24 8|26 10|27 11|28 4|29 2|30 12|31 5|32 9|33 13 146 |3 21|5 17|7 25|8 22|9 18|10 16|12 24|13 23|16 20|17 28|20 27|21 26|22 1|24 5|25 8|26 9|27 10|28 2|29 6|30 11|31 3|32 7|33 12 147 |3 17|4 19|5 21|6 27|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|17 14|20 10|21 9|22 6|23 5|24 1|25 4|26 30|28 7|29 2|30 31|31 8|32 3|33 32 148 |2 9|3 21|4 16|5 12|7 28|8 24|9 14|12 27|13 25|17 26|20 29|21 30|22 4|23 3|24 7|25 10|26 11|27 15|28 22|29 19|30 17|31 23|32 20|33 18 149 |3 33|4 2|5 7|6 5|7 28|8 31|10 8|11 1|12 27|13 29|14 32|15 3|17 30|20 26|21 25|22 22|23 21|24 18|25 17|26 14|28 23|29 19|30 15|31 24|32 20|33 16 150 |3 15|5 6|7 16|8 17|9 13|10 4|12 20|13 18|16 5|17 19|20 21|21 22|22 23|23 26|24 27|25 30|26 31|27 32|28 24|29 28|30 33|31 25|32 29|33 34 [SUPERPOSITION] #[rank(1)] [Natompair(2)] [RMSD(3)] #[rot_axisX(4)] [rot_axisY(5)] [rot_axisZ(6)] [rot_ang(7)] #[trans_vecX(8)] [trans_vecY(9)] [trans_vecZ(10)] 1 33 +2.95360 -0.000000 -0.000000 +1.000000 -0.056359 +0.00000 +0.00000 +0.00000 2 29 +0.73120 +0.999927 +0.012066 +0.000000 +3.141593 -0.14565 +0.20799 +0.00000 3 28 +0.73438 +0.999947 +0.010266 +0.000000 +3.141593 -0.16476 +0.19441 +0.00000 4 28 +2.19252 +0.000000 +0.000000 +1.000000 +0.028075 -0.14349 +0.35209 +0.00000 5 28 +2.23732 +0.999922 +0.012512 +0.000000 +3.141593 -0.07750 +0.44722 +0.00000 6 28 +0.73437 +0.000000 +0.000000 +1.000000 +0.007982 -0.04798 +0.08810 +0.00000 7 28 +1.91962 +0.999505 +0.031470 +0.000000 +3.141593 +0.04356 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