#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/D09537_3.sdf -osc ./DKCOMBU_PDBLIG_20240403/D09537_3 #DATE_START Apr 9,2024 6:53:37 #DATE_END Apr 9,2024 6:54:2 #COMP_TIME_PROGRESS 0.203985 seconds #COMP_TIME 24.480297 seconds #QUERY_FILENAME ./SDF_2D/D09537_3.sdf #QUERY_NAME D09537_3 #QUERY_FILETYPE S #QUERY_MOLFORMULA C10_N3_O15_F_P3 #QUERY_NATOM 32 #QUERY_NHEAVYATOM 32 #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 27327 #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]:CCNCCNFOCONCCCCOOOPOPOOOOCOOPOOO # [ring_for_query]:aaaaaa bbbbb # [atom_number_for_query]: 11111111112222222222333 # :12345678901234567890123456789012 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :-------------------------------- 1 20264 0 0 G/GE6.sdf 1.000 1.000 1.000 32 32 0.000 H15_C10_N3_O15_F_P3 CCNCCNFOCONCCCCOOOPOPOOOOCOOPOOO 2 33999 0 0 R/RTP.sdf 0.794 0.848 0.851 27 29 15.000 H15_C8_N4_O14_P3 --NC-N--CONCCCCOOOPOPOOOOCOOPOOO 3 35682 0 0 S/S8L.sdf 0.765 0.875 0.848 26 28 20.000 H16_C10_N_O14_P3 CC--CN---O-CCCCOOOPOPOOOOCOOPOOO 4 13898 0 0 B/B7P.sdf 0.743 0.906 0.843 26 29 22.000 H14_C9_N2_O14_F_P3 CC--CNFO---CCCCO-OPOPOOOOCOOPOOO 5 15904 0 0 C/CTP.sdf 0.743 0.906 0.854 26 29 15.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 6 21519 0 0 H/HF4.sdf 0.743 0.906 0.854 26 29 15.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 7 37489 0 0 U/UTP.sdf 0.743 0.906 0.849 26 29 15.000 H15_C9_N2_O15_P3 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 8 21284 0 0 H/H6Y.sdf 0.730 0.829 0.820 27 32 34.000 H16_C10_N5_O14_P3 -CN-CN-O--NCCCCOOOPOPOOOOCOOPOOO 9 21525 0 0 H/HFD.sdf 0.730 0.829 0.793 27 32 25.000 H15_C10_N5_O13_F_P3 -C-CCNF---NCCCCOOOPOPOOOOCOOPOOO 10 24194 0 0 J/JSQ.sdf 0.730 0.829 0.793 27 32 25.000 H15_C10_N5_O13_F_P3 -C-CCNF---NCCCCOOOPOPOOOOCOOPOOO 11 35781 0 0 S/S9F.sdf 0.730 0.829 0.795 27 32 28.000 H17_C10_N5_O14_P3 CCNC-N----NCCCCOOOPOPOOOOCOOPOOO 12 13884 0 0 B/B7A.sdf 0.722 0.938 0.841 26 30 36.000 H15_C10_N2_O15_P3 C--CCN--CO-CCCCO-OPOPOOOOCOOPOOO 13 13893 0 0 B/B7J.sdf 0.722 0.938 0.853 26 30 36.000 H16_C10_N3_O14_P3 C--CCN--CO-CCCCO-OPOPOOOOCOOPOOO 14 14663 0 0 B/BUP.sdf 0.722 0.938 0.870 26 30 9.000 H14_C9_N2_O15_P3_BR CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 15 27309 0 0 M/M5T.sdf 0.722 0.938 0.870 26 30 11.000 H17_C10_N2_O15_P3 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 16 2069 0 0 1/1S0.sdf 0.714 0.875 0.823 25 28 27.000 H16_C9_N3_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 17 5952 0 0 4/4Y3.sdf 0.714 0.875 0.804 25 28 32.000 H15_C9_N3_O12_F_P3 CC--CNFO---CCCCO--POPOOOOCOOPOOO 18 15461 0 0 C/CH1.sdf 0.714 0.875 0.816 25 28 27.000 H16_C9_N3_O13_P3 CC--CN-O---CCCCOO-POPOOOOCOOPOOO 19 16568 0 0 D/DCP.sdf 0.714 0.875 0.823 25 28 27.000 H16_C9_N3_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 20 17187 0 0 D/DUT.sdf 0.714 0.875 0.823 25 28 27.000 H15_C9_N2_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 21 18823 0 0 F/F6G.sdf 0.714 0.818 0.777 25 28 31.000 H17_C8_N4_O13_P3 --N-CN-O--NCCCCO-OPOPOOOOCOOPOOO 22 37112 0 0 U/U3H.sdf 0.714 0.875 0.818 25 28 27.000 H17_C9_N2_O14_P3 CC--CN-O---CCCCOO-POPOOOOCOOPOOO 23 10232 0 0 8/8GT.sdf 0.711 0.857 0.823 27 33 29.000 H16_C10_N5_O15_P3 -CN-CN-O-O-CCCCOOOPOPOOOOCOOPOOO 24 9062 0 0 7/7DT.sdf 0.703 0.800 0.813 26 31 14.000 H17_C11_N4_O13_P3 C--CCN----NCCCCOOOPOPOOOOCOOPOOO 25 13255 0 0 A/ATP.sdf 0.703 0.800 0.795 26 31 14.000 H16_C10_N5_O13_P3 C--CCN----NCCCCOOOPOPOOOOCOOPOOO 26 16121 0 0 C/CZU.sdf 0.703 0.800 0.795 26 31 14.000 H15_C10_N4_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 27 21500 0 0 H/HEJ.sdf 0.703 0.800 0.795 26 31 14.000 H16_C10_N5_O13_P3 C--CCN----NCCCCOOOPOPOOOOCOOPOOO 28 22871 0 0 I/ITT.sdf 0.703 0.800 0.795 26 31 14.000 H15_C10_N4_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 29 2060 0 0 1/1RP.sdf 0.697 0.750 0.786 23 24 9.000 H13_C10_N3_O9_F_P CCNCCNFOCONCCCCOOOP--OO--CO----- 30 2383 0 0 1/1TK.sdf 0.694 0.906 0.823 25 29 17.000 H15_C9_N3_O13_F_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 31 3065 0 0 2/2KH.sdf 0.694 0.848 0.795 25 29 19.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOP-POOOOCOOPOOO 32 3368 0 0 2/2TM.sdf 0.694 0.906 0.819 25 29 19.000 H18_C10_N3_O13_P3 CC--CN-O---CCCCOOOP-POOOOCOOPOOO 33 6164 0 0 5/523.sdf 0.694 0.906 0.840 25 29 23.000 H19_C10_N3_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 34 11039 0 0 8/80J.sdf 0.694 0.906 0.823 25 29 17.000 H15_C9_N3_O13_F_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 35 13528 0 0 A/A0I.sdf 0.694 0.848 0.800 25 29 19.000 H17_C9_N4_O13_P3 CC--CN-O---CCCCOOOP-POOOOCOOPOOO 36 15860 0 0 C/CSG.sdf 0.694 0.848 0.807 25 29 17.000 H17_C9_N4_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 37 31983 0 0 P/P5E.sdf 0.694 0.848 0.790 25 29 17.000 H15_C9_N2_O14_P3_S CC--CN-O---CCCCOOOPOP-OOOCOOPOOO 38 36580 0 0 T/TTP.sdf 0.694 0.906 0.843 25 29 23.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 39 37752 0 0 U/UFQ.sdf 0.694 0.848 0.814 25 29 17.000 H16_C9_N3_O13_P3_S CC--CN-O---CCCCOOOPOPOOOOCOOP-OO 40 37386 0 0 U/UNP.sdf 0.694 0.848 0.802 25 29 19.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOPOOOOCO-POOO 41 40295 0 0 W/WSB.sdf 0.694 0.906 0.814 25 29 19.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCOOOP-POOOOCOOPOOO 42 41062 0 0 X/XRF.sdf 0.694 0.906 0.843 25 29 23.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 43 16572 0 0 D/DCT.sdf 0.686 0.844 0.784 24 27 37.000 H16_C9_N3_O12_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 44 29142 0 0 N/NQ4.sdf 0.686 0.844 0.784 24 27 37.000 H16_C9_N3_O12_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 45 3484 0 0 2/2X3.sdf 0.684 0.829 0.810 26 32 60.000 H16_C10_N5_O14_P3 -CN-CN----NCCCCOOOPOPOOOOCOOPOOO 46 10140 0 0 8/8DG.sdf 0.684 0.829 0.798 26 32 37.000 H16_C10_N5_O14_P3 -CN-CN-O-O-CCCCO-OPOPOOOOCOOPOOO 47 16119 0 0 C/CXC.sdf 0.684 0.778 0.780 26 32 15.000 H17_C10_N6_O13_P3 C--CCN----NCCCCOOOPOPOOOOCOOPOOO 48 16091 0 0 C/CZF.sdf 0.684 0.829 0.793 26 32 15.000 H15_C10_N4_O15_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 49 20716 0 0 G/GTP.sdf 0.684 0.829 0.810 26 32 15.000 H16_C10_N5_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 50 28521 0 0 N/N5C.sdf 0.684 0.882 0.828 26 32 15.000 H15_C9_N4_O16_P3 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 51 32743 0 0 Q/QBQ.sdf 0.684 0.829 0.830 26 32 14.000 H17_C11_N4_O14_P3 CC--CN----NCCCCOOOPOPOOOOCOOPOOO 52 41257 0 0 X/X0F.sdf 0.684 0.829 0.810 26 32 15.000 H16_C10_N5_O14_P3 C--CCN----NCCCCOOOPOPOOOOCOOPOOO 53 3188 0 0 2/2OA.sdf 0.676 0.771 0.762 25 30 26.000 H16_C10_N5_O12_P3 --NCCN----NCCCCO-OPOPOOOOCOOPOOO 54 3970 0 0 3/3AT.sdf 0.676 0.771 0.758 25 30 26.000 H16_C10_N5_O12_P3 C--CCN----NCCCCOO-POPOOOOCOOPOOO 55 10814 0 0 8/85T.sdf 0.676 0.879 0.804 25 30 20.000 H15_C10_N4_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 56 17149 0 0 D/DTP.sdf 0.676 0.771 0.762 25 30 26.000 H16_C10_N5_O12_P3 --NCCN----NCCCCO-OPOPOOOOCOOPOOO 57 20706 0 0 G/GTF.sdf 0.676 0.879 0.803 25 30 29.000 H14_C9_N3_O13_F2_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 58 22056 0 0 H/HXB.sdf 0.676 0.879 0.821 25 30 26.000 H19_C11_N2_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 59 29393 0 0 N/NZI.sdf 0.676 0.771 0.793 25 30 29.000 H17_C12_N2_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 60 32650 0 0 Q/QTP.sdf 0.676 0.771 0.753 25 30 46.000 H18_C12_N3_O12_P3 CCN--N--C--CCCCO-OPOPOOOOCOOPOOO 61 41258 0 0 X/X0O.sdf 0.676 0.938 0.819 25 30 27.000 H18_C10_N3_O14_P3 -CN-C----O-CCCCOOOPOPOOOOCOOPOOO 62 41994 0 0 Y/Y43.sdf 0.676 0.771 0.765 25 30 26.000 H15_C10_N4_O13_P3 --NCCN---O-CCCCO-OPOPOOOOCOOPOOO 63 580 0 0 0/0KX.sdf 0.667 0.818 0.769 24 28 31.000 H17_C9_N4_O12_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 64 2516 0 0 2/23T.sdf 0.667 0.875 0.809 24 28 33.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 65 7231 0 0 5/5ZL.sdf 0.667 0.806 0.788 26 33 14.000 H17_C9_N2_O18_P4 CC--CN-O---CCCCOOOPOPOOOOCOOPOOO 66 7855 0 0 6/6FN.sdf 0.667 0.806 0.753 26 33 44.000 H15_C12_N5_O12_F_P3 -C-CCNF---NCCCCO-OPOPOOOOCOOPOOO 67 7691 0 0 6/6AT.sdf 0.667 0.806 0.781 26 33 15.000 H18_C11_N5_O13_P3_S C--CCN----NCCCCOOOPOPOOOOCOOPOOO 68 10124 0 0 8/8CP.sdf 0.667 0.818 0.777 24 28 31.000 H17_C9_N4_O12_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 69 16312 0 0 D/D4T.sdf 0.667 0.875 0.809 24 28 33.000 H15_C10_N2_O13_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 70 16279 0 0 D/D3T.sdf 0.667 0.875 0.809 24 28 33.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 71 17183 0 0 D/DUP.sdf 0.667 0.818 0.769 24 28 31.000 H16_C9_N3_O13_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 72 25752 0 0 K/K1F.sdf 0.667 0.719 0.754 22 23 19.000 H14_C10_N3_O9_P CCNCCN-OCONCCCCOOOP--OO--CO----- 73 27648 0 0 M/MGT.sdf 0.667 0.857 0.824 26 33 19.000 H20_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 74 27644 0 0 M/MGP.sdf 0.667 0.857 0.824 26 33 19.000 H19_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 75 27643 0 0 M/MGO.sdf 0.667 0.857 0.852 26 33 19.000 H20_C12_N4_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 76 34965 0 0 S/SFV.sdf 0.667 0.875 0.784 24 28 31.000 H18_C10_N3_O12_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 77 35777 0 0 S/SRC.sdf 0.667 0.857 0.824 26 33 19.000 H20_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOPOOO 78 37231 0 0 U/UCP.sdf 0.667 0.875 0.781 24 28 31.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 79 37418 0 0 U/UPC.sdf 0.667 0.875 0.789 24 28 31.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 80 40561 0 0 X/XC5.sdf 0.667 0.875 0.789 24 28 31.000 H18_C10_N3_O12_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 81 8318 0 0 6/6U4.sdf 0.658 0.800 0.780 25 31 27.000 H16_C10_N5_O13_P3 --NCCN----NCCCCO-OPOPOOOOCOOPOOO 82 12292 0 0 A/A0P.sdf 0.658 0.750 0.755 25 31 18.000 H17_C10_N6_O12_P3 C--CCN----NCCCCOOOPOPOOOOCO-POOO 83 12445 0 0 A/A5J.sdf 0.658 0.853 0.816 25 31 49.000 H18_C10_N3_O15_P3 -CNCC----O-CCCCO-OPOPOOOOCOOPOOO 84 12678 0 0 A/ACP.sdf 0.658 0.800 0.760 25 31 18.000 H18_C11_N5_O12_P3 C--CCN----NCCCCOOOPOPOOOOCO-POOO 85 12634 0 0 A/ABG.sdf 0.658 0.800 0.760 25 31 18.000 H18_C11_N5_O12_P3 C--CCN----NCCCCOOOPOPOOOOCO-POOO 86 12697 0 0 A/AD9.sdf 0.658 0.800 0.762 25 31 22.000 H16_C10_N5_O13_P2_V C--CCN----NCCCCOOOPOPOOOOCOO-OOO 87 12821 0 0 A/AGS.sdf 0.658 0.750 0.757 25 31 16.000 H16_C10_N5_O12_P3_S C--CCN----NCCCCOOOPOPOOOOCOOP-OO 88 13047 0 0 A/ANP.sdf 0.658 0.750 0.755 25 31 18.000 H17_C10_N6_O12_P3 C--CCN----NCCCCOOOPOPOOOOCO-POOO 89 13042 0 0 A/ANK.sdf 0.658 0.750 0.755 25 31 18.000 H17_C10_N6_O12_P3 C--CCN----NCCCCOOOPOPOOOOCO-POOO 90 13247 0 0 A/ATG.sdf 0.658 0.750 0.757 25 31 16.000 H16_C10_N5_O12_P3_S C--CCN----NCCCCOOOPOPOOOOCOOP-OO 91 13107 0 0 A/APC.sdf 0.658 0.800 0.766 25 31 18.000 H18_C11_N5_O12_P3 C--CCN----NCCCCOOOP-POOOOCOOPOOO 92 16710 0 0 D/DGT.sdf 0.658 0.800 0.780 25 31 27.000 H16_C10_N5_O13_P3 --NCCN---O-CCCCO-OPOPOOOOCOOPOOO 93 20340 0 0 G/GH3.sdf 0.658 0.800 0.782 25 31 27.000 H16_C10_N5_O13_P3 C--CCN---O-CCCCOO-POPOOOOCOOPOOO 94 21521 0 0 H/HF7.sdf 0.658 0.800 0.762 25 31 27.000 H18_C11_N5_O12_P3 --NCCN----NCCCCO-OPOPOOOOCOOPOOO 95 22074 0 0 H/HXZ.sdf 0.658 0.853 0.798 25 31 30.000 H21_C12_N2_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 96 34797 0 0 S/SAP.sdf 0.658 0.750 0.757 25 31 16.000 H16_C10_N5_O12_P3_S C--CCN----NCCCCOOOPOPOOOOCOOP-OO 97 1710 0 0 1/1FZ.sdf 0.649 0.848 0.788 24 29 27.000 H18_C10_N3_O13_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 98 16799 0 0 D/DJJ.sdf 0.649 0.906 0.768 24 29 39.000 H17_C10_N3_O12_P3_CL CC--CN-O---CCCCO-OPOPOOOOCO-POOO 99 18730 0 0 F/F3C.sdf 0.649 0.906 0.768 24 29 39.000 H17_C10_N3_O12_F_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 100 19105 0 0 F/FF7.sdf 0.649 0.906 0.768 24 29 39.000 H17_C10_N3_O12_P3_CL CC--CN-O---CCCCO-OPOPOOOOCO-POOO 101 19103 0 0 F/FF4.sdf 0.649 0.906 0.768 24 29 39.000 H17_C10_N3_O12_F_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 102 36586 0 0 T/TTW.sdf 0.649 0.848 0.798 24 29 27.000 H18_C10_N3_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 103 36570 0 0 T/TTE.sdf 0.649 0.848 0.802 24 29 27.000 H19_C11_N2_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 104 37428 0 0 U/UPR.sdf 0.649 0.848 0.765 24 29 46.000 H18_C9_N3_O14_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 105 41916 0 0 Y/YQS.sdf 0.649 0.848 0.783 24 29 25.000 H17_C10_N2_O13_P3_S CC--CN-O---CCCCO-OPOP-OOOCOOPOOO 106 1158 0 0 1/102.sdf 0.641 0.778 0.774 25 32 17.000 H16_C10_N5_O13_P3_S C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 107 10105 0 0 8/8BU.sdf 0.641 0.829 0.757 25 32 26.000 H17_C11_N5_O12_F_P3 C--CCN----NCCCCOOOP-POOOOCOOPOOO 108 11550 0 0 9/9GM.sdf 0.641 0.778 0.771 25 32 19.000 H17_C10_N6_O13_P3 C--CCN---O-CCCCOOOPOPOOOOCO-POOO 109 13089 0 0 A/AOV.sdf 0.641 0.829 0.759 25 32 27.000 H17_C10_N5_O14_P2_V C--CCN----NCCCCOOOPOPOOOOCOO-OOO 110 19927 0 0 G/G2P.sdf 0.641 0.829 0.782 25 32 19.000 H18_C11_N5_O13_P3 C--CCN---O-CCCCOOOP-POOOOCOOPOOO 111 20161 0 0 G/GAV.sdf 0.641 0.778 0.761 25 32 17.000 H16_C10_N5_O13_P3_S C--CCN---O-CCCCOOOPOP-OOOCOOPOOO 112 20218 0 0 G/GCP.sdf 0.641 0.829 0.774 25 32 19.000 H18_C11_N5_O13_P3 C--CCN---O-CCCCOOOPOPOOOOCO-POOO 113 20429 0 0 G/GKS.sdf 0.641 0.882 0.757 25 32 52.000 H19_C11_N4_O14_P3 -CNCC----O-CCCCO-OPOPOOOOCOOPOOO 114 20714 0 0 G/GTN.sdf 0.641 0.778 0.771 25 32 19.000 H17_C10_N6_O13_P3 C--CCN---O-CCCCOOOPOPOOOOCO-POOO 115 20525 0 0 G/GNP.sdf 0.641 0.778 0.771 25 32 19.000 H17_C10_N6_O13_P3 C--CCN---O-CCCCOOOPOPOOOOCO-POOO 116 20715 0 0 G/GTO.sdf 0.641 0.829 0.774 25 32 19.000 H18_C11_N5_O13_P3 C--CCN---O-CCCCOOOPOPOOOOCO-POOO 117 20680 0 0 G/GSP.sdf 0.641 0.778 0.774 25 32 17.000 H16_C10_N5_O13_P3_S C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 118 21478 0 0 H/HDV.sdf 0.641 0.829 0.765 25 32 17.000 H17_C11_N5_O12_F_P3 C--CCN----NCCCCO-OPOPOOOOCOOPOOO 119 26126 0 0 L/L8S.sdf 0.641 0.778 0.756 25 32 17.000 H15_C10_N4_O14_P3_S C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 120 28532 0 0 N/N5P.sdf 0.641 0.730 0.752 25 32 31.000 H17_C13_N2_O14_P3 CC-CCN-----CCCCO-OPOPOOOOCOOPOOO 121 28550 0 0 N/N6E.sdf 0.641 0.778 0.766 25 32 11.000 H18_C11_N5_O13_P3 C--CCN-----CCCCOOOPOPOOOOCOOPOOO 122 7746 0 0 6/6CF.sdf 0.632 0.879 0.761 24 30 47.000 H16_C10_N3_O12_F2_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 123 16688 0 0 D/DG3.sdf 0.632 0.771 0.749 24 30 37.000 H16_C10_N5_O12_P3 --NCCN---O-CCCCO--POPOOOOCOOPOOO 124 17960 0 0 E/EJH.sdf 0.632 0.879 0.787 24 30 35.000 H18_C11_N2_O13_P3_CL CC--CN-O---CCCCO-OPOPOOOOCO-POOO 125 19063 0 0 F/FDV.sdf 0.632 0.824 0.785 24 30 35.000 H21_C12_N2_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 126 19065 0 0 F/FDY.sdf 0.632 0.879 0.787 24 30 35.000 H18_C11_N2_O13_F_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 127 19052 0 0 F/FDJ.sdf 0.632 0.879 0.787 24 30 35.000 H18_C11_N2_O13_P3_CL CC--CN-O---CCCCO-OPOPOOOOCO-POOO 128 19116 0 0 F/FFJ.sdf 0.632 0.879 0.749 24 30 47.000 H16_C10_N3_O12_F2_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 129 13480 0 0 A/AT9.sdf 0.625 0.857 0.782 25 33 31.000 H17_C11_N5_O13_F_P3 --NCCN---O-CCCCO-OPOPOOOOCOOPOOO 130 20007 0 0 G/G5J.sdf 0.625 0.806 0.775 25 33 21.000 H18_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 131 29545 0 0 N/NE0.sdf 0.625 0.806 0.761 25 33 23.000 H16_C9_N2_O18_P4 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 132 29512 0 0 N/NWX.sdf 0.625 0.806 0.783 25 33 42.000 H16_C12_N5_O13_P3 C-N-C-----NCCCCOOOPOPOOOOCOOPOOO 133 40274 0 0 W/W0F.sdf 0.625 0.806 0.757 25 33 20.000 H18_C11_N5_O14_P3 C--CCN---O-CCCCOO-POPOOOOCOOPOOO 134 1723 0 0 1/1GC.sdf 0.615 0.800 0.753 24 31 31.000 H18_C11_N5_O12_P3 --NCCN---O-CCCCO-OP-POOOOCOOPOOO 135 5228 0 0 4/4BD.sdf 0.615 0.853 0.770 24 31 43.000 H17_C11_N2_O13_F2_P3 CC--CN-O---CCCCO-OP-POOOOCOOPOOO 136 13463 0 0 A/AZT.sdf 0.615 0.853 0.750 24 31 22.000 H16_C10_N5_O13_P3 CC--CN-O---CCCCO--POPOOOOCOOPOOO 137 38564 0 0 V/VT8.sdf 0.615 0.853 0.768 24 31 43.000 H17_C11_N2_O13_P3_CL2 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 138 38563 0 0 V/VT7.sdf 0.615 0.853 0.768 24 31 43.000 H17_C11_N2_O13_F2_P3 CC--CN-O---CCCCO-OPOPOOOOCO-POOO 139 38562 0 0 V/VT6.sdf 0.615 0.853 0.768 24 31 43.000 H17_C11_N2_O13_F_P3_CL CC--CN-O---CCCCO-OPOPOOOOCO-POOO 140 588 0 0 0/0L6.sdf 0.610 0.784 0.775 25 34 26.000 H25_C14_N4_O13_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 141 568 0 0 0/0KL.sdf 0.610 0.833 0.785 25 34 26.000 H22_C14_N3_O14_P3 CC--CN-O---CCCCO-OPOPOOOOCOOPOOO 142 18255 0 0 E/ET9.sdf 0.600 0.778 0.760 24 32 25.000 H18_C12_N5_O12_P3 --NCCN---O-CCCC--OPOPOOOOCOOPOOO 143 11113 0 0 9/91T.sdf 0.595 0.763 0.754 25 35 27.000 H21_C14_N2_O16_P3 CC--CN---O-CCCCO-OPOPOOOOCOOPOOO 144 11111 0 0 9/91R.sdf 0.595 0.763 0.754 25 35 27.000 H21_C14_N2_O16_P3 CC--CN---O-CCCCO-OPOPOOOOCOOPOOO 145 9039 0 0 7/7D4.sdf 0.590 0.824 0.765 23 30 24.000 H16_C10_N5_O12_P3 --NCCN----NC--CO-OPOPOOOOCOOPOOO 146 15342 0 0 C/CDP.sdf 0.583 0.781 0.760 21 25 24.000 H15_C9_N3_O11_P2 CC--CN-O---CCCCOOOPOPOOOOCO----- 147 15332 0 0 C/CDF.sdf 0.583 0.781 0.760 21 25 24.000 H15_C9_N3_O11_P2 CC--CN-O---CCCCOOOPOPOOOOCO----- 148 14330 0 0 B/BKP.sdf 0.581 0.789 0.755 25 36 24.000 H17_C10_N5_O17_P4 C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 149 7867 0 0 6/6G0.sdf 0.568 0.816 0.769 25 37 28.000 H20_C11_N5_O17_P4 C--CCN---O-CCCCOOOPOPOOOOCOOP-OO 150 6654 0 0 5/5GS.sdf 0.568 0.812 0.757 21 26 37.000 H16_C10_N2_O12_P2 CC--CN-O---CCCCOOOPOPOOOOCO----- [ATOM_MATCHING] 1 |1 6|2 7|3 14|4 8|5 10|6 13|7 11|8 19|9 9|10 18|11 12|12 4|13 1|14 2|15 3|16 15|17 16|18 17|19 30|20 21|21 31|22 22|23 23|24 27|25 28|26 5|27 20|28 24|29 32|30 25|31 26|32 29 2 |3 24|4 23|6 18|9 21|10 22|11 20|12 15|13 28|14 26|15 17|16 16|17 27|18 29|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 3 |1 10|2 9|5 6|6 11|10 23|12 2|13 3|14 4|15 5|16 24|17 22|18 25|19 26|20 14|21 27|22 12|23 13|24 15|25 16|26 1|27 21|28 17|29 28|30 18|31 19|32 20 4 |1 1|2 24|5 2|6 23|7 25|8 29|12 8|13 4|14 5|15 6|16 7|18 3|19 11|20 14|21 15|22 12|23 13|24 16|25 17|26 9|27 10|28 18|29 19|30 20|31 21|32 22 5 |1 6|2 5|5 2|6 1|8 7|12 13|13 12|14 10|15 9|16 14|17 11|18 15|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|28 25|29 26|30 27|31 28|32 29 6 |1 1|2 3|5 4|6 26|8 29|12 19|13 20|14 22|15 25|16 24|17 23|18 21|19 14|20 13|21 10|22 15|23 16|24 11|25 12|26 18|27 17|28 9|29 6|30 5|31 7|32 8 7 |1 23|2 29|5 24|6 22|8 25|12 15|13 20|14 18|15 17|16 16|17 19|18 21|19 1|20 4|21 6|22 2|23 3|24 7|25 8|26 14|27 5|28 9|29 10|30 11|31 12|32 13 8 |2 30|3 32|5 23|6 22|8 24|11 28|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 9 |2 28|4 24|5 23|6 22|7 29|11 32|12 15|13 16|14 18|15 20|16 21|17 19|18 17|19 2|20 4|21 5|22 1|23 3|24 6|25 7|26 14|27 13|28 8|29 9|30 10|31 11|32 12 10 |2 2|4 3|5 4|6 16|7 6|11 14|12 10|13 9|14 8|15 7|16 28|17 20|18 24|19 30|20 25|21 31|22 17|23 21|24 18|25 22|26 11|27 29|28 26|29 32|30 19|31 23|32 27 11 |1 8|2 9|3 14|4 10|6 13|11 16|12 4|13 5|14 6|15 7|16 28|17 27|18 29|19 30|20 20|21 31|22 18|23 19|24 21|25 22|26 3|27 1|28 23|29 32|30 24|31 25|32 26 12 |1 2|4 5|5 6|6 7|9 3|10 4|12 1|13 10|14 9|15 8|16 26|18 11|19 14|20 17|21 18|22 15|23 16|24 19|25 20|26 12|27 13|28 21|29 22|30 23|31 24|32 25 13 |1 2|4 5|5 6|6 7|9 3|10 4|12 1|13 10|14 9|15 8|16 26|18 11|19 14|20 17|21 18|22 15|23 16|24 19|25 20|26 12|27 13|28 21|29 22|30 23|31 24|32 25 14 |1 6|2 2|5 10|6 7|8 8|12 21|13 15|14 17|15 19|16 11|17 14|18 16|19 5|20 20|21 9|22 22|23 24|24 26|25 27|26 23|27 18|28 25|29 12|30 28|31 29|32 30 15 |1 8|2 7|5 10|6 9|8 11|12 5|13 4|14 3|15 2|16 15|17 30|18 29|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 1|27 16|28 24|29 25|30 26|31 27|32 28 16 |1 23|2 24|5 28|6 22|8 3|12 17|13 18|14 19|15 20|16 21|18 1|19 9|20 2|21 10|22 4|23 8|24 6|25 11|26 16|27 15|28 5|29 12|30 7|31 13|32 14 17 |1 27|2 4|5 2|6 1|7 28|8 18|12 10|13 12|14 13|15 14|16 11|19 5|20 23|21 6|22 15|23 19|24 16|25 20|26 8|27 9|28 24|29 7|30 17|31 21|32 25 18 |1 6|2 5|5 2|6 1|8 7|12 13|13 12|14 10|15 9|16 14|17 11|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 19 |1 6|2 5|5 2|6 1|8 7|12 12|13 11|14 10|15 9|16 13|18 14|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 20 |1 6|2 5|5 2|6 1|8 7|12 12|13 11|14 10|15 9|16 13|18 14|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 21 |3 5|5 1|6 6|8 27|11 4|12 11|13 9|14 8|15 7|16 26|18 10|19 14|20 17|21 18|22 15|23 16|24 19|25 20|26 12|27 13|28 21|29 22|30 23|31 24|32 25 22 |1 2|2 8|5 3|6 1|8 4|12 13|13 12|14 10|15 9|16 14|17 11|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 23 |2 29|3 31|5 23|6 22|8 33|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 24 |1 19|4 21|5 27|6 18|11 23|12 15|13 30|14 28|15 17|16 16|17 29|18 31|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 2|30 1|31 3|32 4 25 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 26 |1 11|4 3|5 2|6 15|10 5|12 9|13 8|14 7|15 6|16 27|17 19|18 23|19 29|20 24|21 30|22 16|23 20|24 17|25 21|26 10|27 28|28 25|29 31|30 18|31 22|32 26 27 |1 9|4 7|5 6|6 10|11 1|12 13|13 28|14 30|15 11|16 12|17 31|18 29|19 16|20 19|21 20|22 17|23 18|24 21|25 22|26 14|27 15|28 23|29 24|30 25|31 26|32 27 28 |1 23|4 25|5 31|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 29 |1 17|2 18|3 20|4 21|5 15|6 14|7 19|8 16|9 22|10 23|11 24|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|22 3|23 4|26 6|27 5 30 |1 11|2 9|5 2|6 12|8 1|12 8|13 6|14 5|15 4|16 25|18 21|19 27|20 22|21 28|22 15|23 18|24 16|25 19|26 10|27 26|28 23|29 29|30 17|31 20|32 24 31 |1 23|2 29|5 24|6 22|8 25|12 15|13 20|14 18|15 17|16 16|17 19|18 21|19 1|21 6|22 2|23 3|24 7|25 8|26 14|27 5|28 9|29 10|30 11|31 12|32 13 32 |1 11|2 10|5 13|6 12|8 28|12 3|13 5|14 7|15 9|16 4|17 8|18 6|19 24|21 21|22 25|23 26|24 22|25 23|26 2|27 1|28 20|29 17|30 16|31 18|32 19 33 |1 7|2 5|5 2|6 1|8 8|12 13|13 12|14 11|15 10|16 14|18 15|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|28 25|29 26|30 27|31 28|32 29 34 |1 9|2 7|5 2|6 11|8 17|12 6|13 4|14 3|15 1|16 25|18 21|19 27|20 22|21 28|22 14|23 18|24 15|25 19|26 8|27 26|28 23|29 29|30 16|31 20|32 24 35 |1 2|2 1|5 3|6 10|8 14|12 8|13 7|14 6|15 5|16 19|17 18|18 17|19 27|21 28|22 16|23 21|24 22|25 23|26 9|27 20|28 24|29 29|30 15|31 25|32 26 36 |1 7|2 1|5 5|6 8|8 6|12 15|13 13|14 11|15 9|16 10|18 14|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|28 25|29 26|30 27|31 28|32 29 37 |1 22|2 28|5 23|6 21|8 24|12 14|13 19|14 17|15 16|16 15|17 18|18 20|19 1|20 3|21 5|23 2|24 6|25 7|26 13|27 4|28 8|29 9|30 10|31 11|32 12 38 |1 29|2 27|5 22|6 21|8 23|12 15|13 17|14 19|15 20|16 16|18 18|19 1|20 4|21 5|22 2|23 3|24 6|25 7|26 14|27 13|28 8|29 9|30 10|31 11|32 12 39 |1 3|2 10|5 8|6 1|8 13|12 7|13 6|14 5|15 4|16 19|17 18|18 20|19 26|20 24|21 27|22 22|23 23|24 14|25 25|26 11|27 21|28 15|29 28|31 16|32 17 40 |1 25|2 26|5 23|6 22|8 24|12 15|13 16|14 18|15 21|16 20|17 19|18 17|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|29 2|30 1|31 3|32 4 41 |1 5|2 4|5 7|6 1|8 16|12 11|13 9|14 8|15 6|16 25|17 17|18 21|19 27|21 28|22 13|23 18|24 14|25 19|26 12|27 26|28 22|29 29|30 15|31 20|32 23 42 |1 5|2 4|5 6|6 1|8 3|12 11|13 10|14 9|15 8|16 19|18 18|19 27|20 23|21 28|22 21|23 22|24 24|25 25|26 12|27 20|28 26|29 29|30 15|31 16|32 17 43 |1 6|2 5|5 2|6 1|8 7|12 12|13 11|14 10|15 9|16 13|19 16|20 19|21 20|22 17|23 18|24 21|25 22|26 14|27 15|28 23|29 24|30 25|31 26|32 27 44 |1 2|2 1|5 11|6 12|8 16|12 6|13 5|14 4|15 3|16 15|19 25|20 18|21 26|22 14|23 17|24 19|25 20|26 10|27 9|28 21|29 27|30 22|31 23|32 24 45 |2 4|3 27|5 2|6 24|11 26|12 21|13 29|14 31|15 23|16 22|17 32|18 30|19 16|20 15|21 12|22 17|23 18|24 13|25 14|26 20|27 19|28 11|29 8|30 7|31 9|32 10 46 |2 28|3 30|5 22|6 21|8 32|10 26|12 15|13 17|14 19|15 20|16 16|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 47 |1 16|4 11|5 10|6 20|11 18|12 3|13 14|14 12|15 5|16 4|17 13|18 15|19 30|20 27|21 31|22 21|23 24|24 22|25 25|26 2|27 1|28 28|29 32|30 23|31 26|32 29 48 |1 10|4 7|5 5|6 14|10 20|12 6|13 4|14 3|15 1|16 18|17 16|18 17|19 30|20 21|21 31|22 22|23 23|24 25|25 26|26 8|27 19|28 24|29 32|30 27|31 28|32 29 49 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 50 |1 10|2 4|5 8|6 11|8 9|12 18|13 16|14 14|15 12|16 13|17 15|18 17|19 21|20 24|21 25|22 22|23 23|24 26|25 27|26 19|27 20|28 28|29 29|30 30|31 31|32 32 51 |1 2|2 22|5 20|6 9|11 17|12 5|13 8|14 10|15 3|16 19|17 26|18 25|19 30|20 4|21 31|22 1|23 28|24 11|25 13|26 7|27 23|28 15|29 32|30 16|31 24|32 29 52 |1 6|4 7|5 10|6 11|11 13|12 2|13 3|14 4|15 5|16 27|17 28|18 29|19 30|20 18|21 31|22 16|23 17|24 19|25 20|26 1|27 25|28 21|29 32|30 22|31 23|32 24 53 |3 23|4 24|5 30|6 21|11 26|12 15|13 17|14 19|15 20|16 16|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 54 |1 22|4 24|5 30|6 21|11 26|12 15|13 17|14 18|15 20|16 16|17 19|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 55 |1 24|2 25|5 29|6 23|8 30|12 11|13 9|14 8|15 22|16 21|18 10|19 1|20 14|21 15|22 2|23 3|24 5|25 16|26 12|27 13|28 4|29 17|30 18|31 19|32 20 56 |3 23|4 24|5 30|6 21|11 26|12 15|13 17|14 19|15 20|16 16|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 57 |1 10|2 9|5 3|6 2|8 5|12 27|13 22|14 18|15 14|16 28|18 23|19 11|20 24|21 12|22 15|23 19|24 16|25 20|26 29|27 30|28 25|29 13|30 17|31 21|32 26 58 |1 15|2 13|5 5|6 2|8 6|12 26|13 24|14 23|15 20|16 27|18 25|19 4|20 3|21 7|22 21|23 22|24 18|25 19|26 28|27 29|28 9|29 10|30 14|31 16|32 17 59 |1 12|2 13|5 10|6 1|8 19|12 8|13 2|14 4|15 7|16 16|18 3|19 28|20 23|21 29|22 21|23 22|24 24|25 25|26 9|27 20|28 26|29 30|30 17|31 18|32 27 60 |1 22|2 23|3 24|6 21|9 30|12 15|13 16|14 18|15 19|16 20|18 17|19 2|20 4|21 5|22 1|23 3|24 6|25 7|26 14|27 13|28 8|29 9|30 10|31 11|32 12 61 |2 10|3 12|5 7|10 24|12 2|13 3|14 4|15 5|16 25|17 26|18 27|19 28|20 16|21 29|22 14|23 15|24 17|25 18|26 1|27 23|28 19|29 30|30 20|31 21|32 22 62 |3 13|4 2|5 1|6 14|10 15|12 11|13 8|14 9|15 10|16 17|18 16|19 28|20 21|21 29|22 19|23 20|24 22|25 23|26 12|27 18|28 24|29 30|30 25|31 26|32 27 63 |1 26|2 25|5 22|6 21|8 27|12 15|13 17|14 19|15 20|16 16|18 18|19 9|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 64 |1 10|2 16|5 11|6 9|8 12|12 6|13 19|14 18|15 8|16 7|19 1|20 20|21 21|22 2|23 3|24 22|25 23|26 5|27 4|28 24|29 25|30 26|31 27|32 28 65 |1 8|2 5|5 4|6 10|8 16|12 6|13 1|14 2|15 3|16 12|17 14|18 13|19 30|20 17|21 31|22 18|23 19|24 22|25 23|26 7|27 15|28 21|29 32|30 24|31 25|32 26 66 |2 3|4 8|5 1|6 11|7 4|11 7|12 16|13 14|14 13|15 12|16 19|18 15|19 22|20 23|21 24|22 32|23 33|24 30|25 31|26 20|27 21|28 25|29 26|30 27|31 28|32 29 67 |1 23|4 25|5 26|6 22|11 33|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 2|30 1|31 3|32 4 68 |1 6|2 5|5 2|6 1|8 7|12 12|13 11|14 10|15 9|16 13|18 14|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 24|30 25|31 26|32 27 69 |1 19|2 25|5 20|6 18|8 21|12 15|13 28|14 27|15 17|16 16|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 70 |1 10|2 16|5 11|6 9|8 12|12 6|13 19|14 18|15 8|16 7|19 1|20 20|21 21|22 2|23 3|24 22|25 23|26 5|27 4|28 24|29 25|30 26|31 27|32 28 71 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 72 |1 4|2 3|3 12|4 2|5 10|6 13|8 21|9 1|10 14|11 11|12 6|13 8|14 9|15 5|16 15|17 20|18 19|19 22|22 18|23 37|26 7|27 16 73 |1 23|4 26|5 33|6 22|10 28|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 74 |1 23|4 26|5 33|6 22|10 28|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 1|20 4|21 6|22 2|23 3|24 7|25 8|26 14|27 5|28 9|29 10|30 11|31 12|32 13 75 |1 23|4 26|5 27|6 22|10 33|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 2|30 1|31 3|32 4 76 |1 19|2 25|5 20|6 18|8 21|12 15|13 27|14 26|15 17|16 16|18 28|19 3|20 6|21 8|22 4|23 5|24 2|25 9|26 14|27 7|29 10|30 11|31 12|32 13 77 |1 10|4 33|5 6|6 11|10 32|12 2|13 4|14 5|15 1|16 12|17 27|18 26|19 14|20 17|21 18|22 15|23 16|24 19|25 20|26 3|27 13|28 21|29 22|30 23|31 24|32 25 78 |1 8|2 7|5 2|6 1|8 3|12 13|13 11|14 10|15 9|16 14|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 25|30 26|31 27|32 28 79 |1 8|2 7|5 2|6 1|8 3|12 25|13 20|14 16|15 12|16 26|18 21|19 9|21 10|22 13|23 17|24 14|25 18|26 27|27 28|28 23|29 11|30 15|31 19|32 24 80 |1 18|2 17|5 14|6 13|8 19|12 24|13 23|14 22|15 21|16 25|18 28|19 1|21 5|22 2|23 3|24 6|25 7|26 27|27 26|28 8|29 9|30 10|31 11|32 12 81 |3 23|4 24|5 30|6 21|11 26|12 15|13 17|14 19|15 20|16 16|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 82 |1 9|4 5|5 4|6 10|11 7|12 28|13 23|14 18|15 14|16 29|17 19|18 24|19 11|20 25|21 12|22 15|23 20|24 16|25 21|26 30|27 31|29 13|30 17|31 22|32 27 83 |2 3|3 5|4 6|5 8|10 19|12 14|13 12|14 11|15 10|16 15|18 13|19 29|20 26|21 30|22 20|23 23|24 21|25 24|26 16|27 17|28 27|29 31|30 22|31 25|32 28 84 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|29 1|30 2|31 3|32 4 85 |1 27|4 25|5 19|6 18|11 24|12 15|13 30|14 28|15 17|16 16|17 29|18 31|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|29 1|30 2|31 3|32 4 86 |1 23|4 25|5 30|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|30 2|31 3|32 4 87 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|31 3|32 4 88 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|29 1|30 2|31 3|32 4 89 |1 9|4 5|5 4|6 10|11 7|12 28|13 23|14 18|15 14|16 29|17 19|18 24|19 11|20 25|21 12|22 15|23 20|24 16|25 21|26 30|27 31|29 13|30 17|31 22|32 27 90 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|31 2|32 3 91 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|30 2|31 3|32 4 92 |3 23|4 24|5 31|6 21|10 26|12 15|13 17|14 19|15 20|16 16|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 93 |1 22|4 24|5 31|6 21|10 26|12 15|13 17|14 18|15 20|16 16|17 19|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 94 |3 25|4 24|5 23|6 22|11 31|12 16|13 17|14 19|15 20|16 21|18 18|19 3|20 5|21 6|22 2|23 4|24 7|25 8|26 15|27 14|28 9|29 10|30 11|31 12|32 13 95 |1 16|2 14|5 5|6 2|8 6|12 27|13 25|14 24|15 21|16 28|18 26|19 4|20 3|21 7|22 22|23 23|24 19|25 20|26 29|27 30|28 10|29 11|30 15|31 17|32 18 96 |1 23|4 25|5 31|6 22|11 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 5|22 10|23 11|24 6|25 7|26 14|27 13|28 8|29 1|31 3|32 4 97 |1 5|2 4|5 8|6 9|8 1|12 15|13 12|14 11|15 10|16 14|18 13|19 18|21 22|22 19|23 20|24 23|25 24|26 16|27 17|28 25|29 26|30 27|31 28|32 29 98 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 26|30 27|31 28|32 29 99 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 26|30 27|31 28|32 29 100 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 25|30 26|31 27|32 28 101 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 26|30 27|31 28|32 29 102 |1 8|2 6|5 4|6 9|8 5|12 15|13 13|14 12|15 10|16 11|18 14|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|29 26|30 27|31 28|32 29 103 |1 9|2 7|5 2|6 1|8 3|12 14|13 12|14 11|15 10|16 15|18 13|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|29 26|30 27|31 28|32 29 104 |1 29|2 28|5 23|6 22|8 24|12 16|13 18|14 20|15 21|16 17|18 19|19 1|21 6|22 3|23 4|24 7|25 8|26 14|27 15|28 9|29 10|30 11|31 12|32 13 105 |1 10|2 7|5 2|6 11|8 16|12 6|13 4|14 3|15 1|16 24|18 19|19 26|20 20|21 27|23 13|24 14|25 17|26 8|27 25|28 21|29 28|30 15|31 18|32 22 106 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|31 3|32 4 107 |1 13|4 15|5 21|6 12|11 17|12 25|13 26|14 28|15 30|16 31|17 29|18 27|19 9|21 5|22 10|23 11|24 6|25 7|26 24|27 23|28 8|29 1|30 2|31 3|32 4 108 |1 4|4 3|5 2|6 22|10 31|12 6|13 28|14 29|15 5|16 8|17 19|18 18|19 12|20 10|21 16|22 9|23 25|24 11|25 13|26 23|27 24|29 27|30 14|31 15|32 17 109 |1 19|4 21|5 27|6 18|11 23|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 5|20 8|21 1|22 6|23 7|24 2|25 3|26 10|27 9|28 4|30 30|31 31|32 32 110 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 111 |1 10|4 3|5 4|6 11|10 1|12 18|13 15|14 13|15 12|16 17|17 14|18 16|19 21|20 24|21 25|23 23|24 26|25 27|26 19|27 20|28 28|29 29|30 30|31 31|32 32 112 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|29 1|30 2|31 3|32 4 113 |2 24|3 23|4 22|5 29|10 28|12 15|13 17|14 19|15 20|16 16|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 114 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 6|22 10|23 11|24 7|25 8|26 14|27 13|29 1|30 3|31 4|32 5 115 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|29 1|30 2|31 3|32 4 116 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|29 1|30 2|31 3|32 4 117 |1 23|4 25|5 32|6 22|10 27|12 15|13 17|14 19|15 21|16 16|17 20|18 18|19 9|20 12|21 6|22 10|23 11|24 7|25 8|26 14|27 13|28 2|29 1|31 4|32 5 118 |1 26|4 24|5 23|6 22|11 32|12 15|13 16|14 18|15 20|16 21|18 17|19 2|20 4|21 5|22 1|23 3|24 6|25 7|26 14|27 13|28 8|29 9|30 10|31 11|32 12 119 |1 6|4 4|5 3|6 14|10 28|12 11|13 10|14 9|15 7|16 26|17 19|18 23|19 29|20 24|21 30|22 15|23 20|24 16|25 21|26 12|27 27|28 25|29 31|31 17|32 22 120 |1 11|2 12|4 8|5 9|6 10|12 15|13 16|14 18|15 13|16 14|18 17|19 21|20 24|21 25|22 22|23 23|24 26|25 27|26 19|27 20|28 28|29 29|30 30|31 31|32 32 121 |1 5|4 1|5 4|6 16|12 9|13 8|14 7|15 6|16 19|17 17|18 18|19 30|20 23|21 31|22 21|23 22|24 24|25 25|26 10|27 20|28 26|29 32|30 27|31 28|32 29 122 |1 11|2 10|5 3|6 1|8 4|12 27|13 22|14 17|15 12|16 28|18 23|19 2|21 5|22 14|23 19|24 15|25 20|26 29|27 30|28 25|29 7|30 16|31 21|32 26 123 |3 22|4 23|5 30|6 20|10 25|12 15|13 17|14 18|15 19|16 16|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 1|30 2|31 3|32 4 124 |1 4|2 3|5 1|6 7|8 6|12 27|13 22|14 17|15 13|16 28|18 23|19 10|20 24|21 11|22 14|23 18|24 15|25 19|26 29|27 30|29 12|30 16|31 21|32 26 125 |1 9|2 7|5 2|6 1|8 3|12 27|13 22|14 17|15 13|16 28|18 23|19 10|20 24|21 11|22 14|23 18|24 15|25 19|26 29|27 30|29 12|30 16|31 21|32 26 126 |1 4|2 3|5 1|6 9|8 8|12 15|13 12|14 11|15 10|16 14|18 13|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|29 27|30 28|31 29|32 30 127 |1 4|2 3|5 1|6 7|8 6|12 27|13 22|14 17|15 13|16 28|18 23|19 10|20 24|21 11|22 14|23 18|24 15|25 19|26 29|27 30|29 12|30 16|31 21|32 26 128 |1 4|2 3|5 6|6 8|8 7|12 14|13 11|14 10|15 9|16 13|18 12|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|29 27|30 28|31 29|32 30 129 |3 16|4 8|5 6|6 17|10 30|12 7|13 5|14 3|15 1|16 28|18 24|19 31|20 25|21 32|22 18|23 21|24 19|25 22|26 9|27 29|28 26|29 33|30 20|31 23|32 27 130 |1 17|4 4|5 3|6 21|10 6|12 15|13 13|14 12|15 11|16 9|17 7|18 8|19 31|20 28|21 32|22 22|23 25|24 23|25 26|26 16|27 10|28 29|29 33|31 24|32 27 131 |1 4|2 3|5 31|6 5|8 32|12 8|13 23|14 25|15 6|16 7|18 24|19 11|20 14|21 15|22 12|23 13|24 16|25 17|26 9|27 10|28 18|29 19|30 20|31 21|32 22 132 |1 12|3 9|5 5|11 33|12 16|13 15|14 14|15 13|16 17|17 30|18 29|19 1|20 22|21 2|22 20|23 21|24 23|25 24|26 18|27 19|28 25|29 3|30 26|31 27|32 28 133 |1 1|4 19|5 2|6 17|10 22|12 12|13 11|14 15|15 14|16 13|17 16|19 6|20 27|21 7|22 25|23 26|24 28|25 29|26 5|27 24|28 30|29 8|30 31|31 32|32 33 134 |3 9|4 6|5 5|6 11|10 8|12 28|13 23|14 19|15 15|16 29|18 24|19 12|21 13|22 16|23 20|24 17|25 21|26 30|27 31|28 26|29 14|30 18|31 22|32 27 135 |1 21|2 27|5 22|6 20|8 23|12 17|13 30|14 29|15 19|16 18|18 31|19 1|21 8|22 2|23 3|24 9|25 10|26 16|27 7|28 11|29 12|30 13|31 14|32 15 136 |1 31|2 29|5 24|6 23|8 25|12 15|13 17|14 21|15 22|16 16|19 1|20 4|21 5|22 2|23 3|24 6|25 7|26 14|27 13|28 8|29 9|30 10|31 11|32 12 137 |1 9|2 7|5 2|6 1|8 3|12 27|13 22|14 17|15 13|16 28|18 23|19 10|20 24|21 11|22 14|23 18|24 15|25 19|26 29|27 30|29 12|30 16|31 21|32 26 138 |1 5|2 3|5 7|6 9|8 8|12 15|13 12|14 11|15 10|16 14|18 13|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|29 26|30 27|31 28|32 29 139 |1 5|2 3|5 7|6 9|8 8|12 15|13 12|14 11|15 10|16 14|18 13|19 18|20 21|21 22|22 19|23 20|24 23|25 24|26 16|27 17|29 28|30 29|31 30|32 31 140 |1 13|2 6|5 2|6 14|8 1|12 20|13 18|14 17|15 15|16 16|18 19|19 23|20 26|21 27|22 24|23 25|24 28|25 29|26 21|27 22|28 30|29 31|30 32|31 33|32 34 141 |1 25|2 26|5 22|6 21|8 23|12 15|13 16|14 18|15 20|16 19|18 17|19 10|20 9|21 6|22 11|23 12|24 7|25 8|26 14|27 13|28 5|29 2|30 1|31 3|32 4 142 |3 16|4 8|5 5|6 17|10 29|12 6|13 4|14 3|15 1|18 24|19 30|20 25|21 31|22 18|23 21|24 19|25 22|26 9|27 28|28 26|29 32|30 20|31 23|32 27 143 |1 15|2 9|5 2|6 17|10 18|12 7|13 6|14 5|15 16|16 24|18 27|19 33|20 31|21 34|22 29|23 30|24 19|25 32|26 8|27 28|28 20|29 35|30 21|31 22|32 23 144 |1 15|2 9|5 2|6 17|10 18|12 7|13 6|14 5|15 16|16 24|18 27|19 33|20 31|21 34|22 29|23 30|24 19|25 32|26 8|27 28|28 20|29 35|30 21|31 22|32 23 145 |3 8|4 4|5 3|6 10|11 7|12 13|15 11|16 14|18 30|19 17|20 20|21 21|22 18|23 19|24 22|25 23|26 15|27 16|28 24|29 25|30 26|31 27|32 28 146 |1 25|2 24|5 19|6 18|8 20|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 2|22 7|23 8|24 3|25 4|26 10|27 9 147 |1 24|2 25|5 19|6 18|8 20|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 2|22 7|23 8|24 3|25 4|26 10|27 9 148 |1 19|4 21|5 28|6 18|10 23|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 1|22 7|23 8|24 2|25 3|26 10|27 9|28 4|29 30|31 31|32 32 149 |1 2|4 7|5 6|6 34|10 37|12 27|13 29|14 31|15 33|16 28|17 32|18 30|19 22|20 21|21 18|22 23|23 24|24 19|25 20|26 26|27 25|28 17|29 14|31 15|32 16 150 |1 6|2 2|5 1|6 5|8 8|12 19|13 20|14 22|15 26|16 25|17 24|18 21|19 14|20 13|21 10|22 15|23 16|24 11|25 12|26 18|27 17 [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 32 +0.64951 +1.000000 +0.000000 +0.000000 +0.000000 +0.00000 +0.00000 +0.00000 2 27 +0.38753 +0.999778 +0.021049 +0.000000 +3.141593 -0.63592 +0.07341 +0.00000 3 26 +1.66783 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