#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_2.sdf -osc ./DKCOMBU_PDBLIG_20240403/D09537_2 #DATE_START Apr 9,2024 6:53:23 #DATE_END Apr 9,2024 6:53:37 #COMP_TIME_PROGRESS 0.209745 seconds #COMP_TIME 13.971887 seconds #QUERY_FILENAME ./SDF_2D/D09537_2.sdf #QUERY_NAME D09537_2 #QUERY_FILETYPE S #QUERY_MOLFORMULA C10_N3_O12_F_P2 #QUERY_NATOM 28 #QUERY_NHEAVYATOM 28 #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 32548 #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]:CCNCCNFOCONCCCCOOOPOPOOOOOCO # [ring_for_query]:aaaaaa bbbbb # [atom_number_for_query]: 1111111111222222222 # :1234567890123456789012345678 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :---------------------------- 1 20264 0 0 G/GE6.sdf 0.818 0.875 0.893 27 32 9.000 H15_C10_N3_O15_F_P3 CCNCCNFOCONCCCCOOOPOP-OOOOCO 2 2060 0 0 1/1RP.sdf 0.793 0.857 0.853 23 24 9.000 H13_C10_N3_O9_F_P CCNCCNFOCONCCCCOOOP---OO--CO 3 25752 0 0 K/K1F.sdf 0.759 0.821 0.817 22 23 19.000 H14_C10_N3_O9_P CCNCCN-OCONCCCCOOOP---OO--CO 4 15342 0 0 C/CDP.sdf 0.710 0.893 0.822 22 25 15.000 H15_C9_N3_O11_P2 CC--CN-O---CCCCOOOPOPOOOOOCO 5 15332 0 0 C/CDF.sdf 0.710 0.893 0.822 22 25 15.000 H15_C9_N3_O11_P2 CC--CN-O---CCCCOOOPOPOOOOOCO 6 37251 0 0 U/UDP.sdf 0.710 0.893 0.817 22 25 15.000 H14_C9_N2_O12_P2 CC--CN-O---CCCCOOOPOPOOOOOCO 7 10430 0 0 8/8OD.sdf 0.697 0.806 0.784 23 28 34.000 H15_C10_N5_O11_P2 -CN-CN-O--NCCCCOOOPOPOOOOOCO 8 6654 0 0 5/5GS.sdf 0.688 0.929 0.815 22 26 28.000 H16_C10_N2_O12_P2 CC--CN-O---CCCCOOOPOPOOOOOCO 9 17174 0 0 D/DUD.sdf 0.677 0.857 0.785 21 24 27.000 H14_C9_N2_O11_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 10 26737 0 0 L/LTP.sdf 0.677 0.857 0.785 21 24 27.000 H15_C9_N3_O10_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 11 41656 0 0 Y/YYY.sdf 0.677 0.857 0.785 21 24 27.000 H15_C9_N3_O10_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 12 20082 0 0 G/G8D.sdf 0.676 0.839 0.789 23 29 29.000 H15_C10_N5_O12_P2 -CN-CN-O-O-CCCCOOOPOPOOOOOCO 13 9048 0 0 7/7DD.sdf 0.667 0.774 0.774 22 27 14.000 H16_C11_N4_O10_P2 C--CCN----NCCCCOOOPOPOOOOOCO 14 10139 0 0 8/8DD.sdf 0.667 0.774 0.745 22 27 42.000 H15_C10_N5_O10_P2 -CN-CN-O--NCCCCO-OPOPOOOOOCO 15 12713 0 0 A/ADP.sdf 0.667 0.774 0.753 22 27 14.000 H15_C10_N5_O10_P2 C--CCN----NCCCCOOOPOPOOOOOCO 16 22544 0 0 I/IDP.sdf 0.667 0.774 0.753 22 27 14.000 H14_C10_N4_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 17 26165 0 0 L/LA8.sdf 0.667 0.774 0.753 22 27 14.000 H15_C10_N5_O10_P2 C--CCN----NCCCCOOOPOPOOOOOCO 18 28242 0 0 M/MZP.sdf 0.667 0.786 0.779 20 22 15.000 H12_C9_N3_O9_P --NCCN-OCONCCCCOOOP---OO--CO 19 29028 0 0 N/NMN.sdf 0.667 0.724 0.757 20 22 33.000 H16_C11_N2_O8_P CC-CCN--CONCCCCOOOP---OO--CO 20 5008 0 0 4/44P.sdf 0.656 0.893 0.785 21 25 19.000 H16_C10_N2_O11_P2 CC--CN-O---CCCCOOOP-POOOOOCO 21 36682 0 0 T/TYD.sdf 0.656 0.893 0.810 21 25 23.000 H16_C10_N2_O11_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 22 10218 0 0 8/8GD.sdf 0.647 0.806 0.760 22 28 37.000 H15_C10_N5_O11_P2 -CN-CN-O-O-CCCCO-OPOPOOOOOCO 23 12643 0 0 A/ABP.sdf 0.647 0.806 0.753 22 28 19.000 H14_C10_N5_O10_P2_BR --NCCN----NCCCCOOOPOPOOOOOCO 24 16118 0 0 C/CX0.sdf 0.647 0.750 0.736 22 28 15.000 H16_C10_N6_O10_P2 C--CCN----NCCCCOOOPOPOOOOOCO 25 16120 0 0 C/CZC.sdf 0.647 0.806 0.752 22 28 15.000 H14_C10_N4_O12_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 26 20249 0 0 G/GDP.sdf 0.647 0.806 0.773 22 28 15.000 H15_C10_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 27 37113 0 0 U/U3J.sdf 0.647 0.806 0.752 22 28 15.000 H14_C10_N4_O12_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 28 42760 0 0 Z/ZD4.sdf 0.647 0.806 0.752 22 28 15.000 H14_C10_N5_O10_P2_CL C--CCN----NCCCCOOOPOPOOOOOCO 29 16612 0 0 D/DDY.sdf 0.645 0.821 0.743 20 23 37.000 H15_C9_N3_O9_P2 CC--CN-O---CCCCO--POPOOOOOCO 30 7892 0 0 6/6GS.sdf 0.636 0.929 0.788 21 26 29.000 H15_C10_N2_O11_F_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 31 20219 0 0 G/GCQ.sdf 0.636 0.862 0.766 21 26 29.000 H13_C9_N3_O10_F2_P2 CC--CN-O---CCCCO-OPOPOOOOOCO 32 7676 0 0 6/6AD.sdf 0.629 0.781 0.739 22 29 15.000 H17_C11_N5_O10_P2_S C--CCN----NCCCCOOOPOPOOOOOCO 33 10405 0 0 8/8NK.sdf 0.629 0.839 0.790 22 29 19.000 H18_C11_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 34 23041 0 0 I/IC5.sdf 0.629 0.839 0.790 22 29 19.000 H18_C11_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 35 27354 0 0 M/M7G.sdf 0.629 0.839 0.790 22 29 19.000 H19_C11_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 36 27541 0 0 M/MDG.sdf 0.629 0.839 0.790 22 29 19.000 H19_C11_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 37 33999 0 0 R/RTP.sdf 0.629 0.781 0.767 22 29 24.000 H15_C8_N4_O14_P3 --NC-N--CONCCCCOOOPOP-OOOOCO 38 16298 0 0 D/D4D.sdf 0.625 0.857 0.775 20 24 33.000 H14_C10_N2_O10_P2 CC--CN-O---CCCCO--POPOOOOOCO 39 17181 0 0 D/DUN.sdf 0.625 0.793 0.731 20 24 31.000 H15_C9_N3_O10_P2 CC--CN-O---CCCCO-OP-POOOOOCO 40 19595 0 0 F/FUP.sdf 0.625 0.857 0.740 20 24 28.000 H13_C9_N2_O10_F_P2 CC--CN-O---CCCCO--POPOOOOOCO 41 37220 0 0 U/UC5.sdf 0.625 0.857 0.752 20 24 31.000 H16_C10_N2_O10_P2 CC--CN-O---CCCCO-OP-POOOOOCO 42 773 0 0 0/0RC.sdf 0.618 0.833 0.755 21 27 22.000 H20_C11_N4_O10_P2 CC--CN-O---CCCCOOOPOP-OOOOCO 43 9548 0 0 7/7XL.sdf 0.618 0.897 0.774 21 27 22.000 H19_C11_N3_O11_P2 CC--CN-O---CCCCOOOPOP-OOOOCO 44 12302 0 0 A/A12.sdf 0.618 0.774 0.729 21 27 18.000 H17_C11_N5_O9_P2 C--CCN----NCCCCOOOP-POOOOOCO 45 13097 0 0 A/AP2.sdf 0.618 0.774 0.729 21 27 18.000 H17_C11_N5_O9_P2 C--CCN----NCCCCOOOP-POOOOOCO 46 16700 0 0 D/DGI.sdf 0.618 0.774 0.736 21 27 27.000 H15_C10_N5_O10_P2 --NCCN---O-CCCCO-OPOPOOOOOCO 47 38931 0 0 V/V8H.sdf 0.615 0.703 0.746 24 35 31.000 H26_C16_N2_O15_P2 CC-CCN--CONCCCCOOOPOP-OOOOCO 48 12657 0 0 A/AC4.sdf 0.613 0.724 0.725 19 22 17.000 H15_C9_N4_O8_P --NCCN--CONCCCCOOOP---OO--CO 49 13021 0 0 A/AMZ.sdf 0.613 0.724 0.725 19 22 17.000 H15_C9_N4_O8_P --NCCN--CONCCCCOOOP---OO--CO 50 27543 0 0 M/MDJ.sdf 0.613 0.724 0.738 19 22 38.000 H17_C11_N2_O8_P CC-CCN-OCO-CCCCO-OP---OO--CO 51 28729 0 0 N/NCN.sdf 0.613 0.724 0.735 19 22 35.000 H14_C11_N_O9_P CC-CCN--CO-CCCCOOOP---OO--CO 52 31342 0 0 P/PFU.sdf 0.613 0.786 0.741 19 22 19.000 H14_C9_N3_O9_P --NCC--OCONCCCCOOOP---OO--CO 53 36051 0 0 T/TBD.sdf 0.606 0.893 0.767 20 25 25.000 H19_B_C10_N2_O10_P2 CC--CN-O---CCCCO-OPOPO-OOOCO 54 11210 0 0 9/94T.sdf 0.600 0.806 0.748 21 28 22.000 H20_C12_N2_O12_P2 CC--CN-O---CCCCOOOPOP-OOOOCO 55 20519 0 0 G/GNH.sdf 0.600 0.750 0.739 21 28 17.000 H16_C10_N6_O10_P2 C--CCN---O-CCCCOOOPOP-OOOOCO 56 20565 0 0 G/GP2.sdf 0.600 0.806 0.749 21 28 19.000 H17_C11_N5_O10_P2 C--CCN---O-CCCCOOOP-POOOOOCO 57 20940 0 0 G/GZF.sdf 0.600 0.750 0.736 21 28 17.000 H15_C10_N5_O10_P2_S C--CCN---O-CCCCOOOPOP-OOOOCO 58 29378 0 0 N/NYZ.sdf 0.600 0.806 0.749 21 28 19.000 H17_C11_N5_O10_P2 C--CCN----NCCCCOOOP-POOOOOCO 59 35682 0 0 S/S8L.sdf 0.600 0.806 0.731 21 28 29.000 H16_C10_N_O14_P3 CC--CN---O-CCCCOOOPOP-OOOOCO 60 39250 0 0 V/VSN.sdf 0.600 0.750 0.736 21 28 17.000 H15_C10_N5_O10_P2_S C--CCN---O-CCCCOOOPOP-OOOOCO 61 6658 0 0 5/5GW.sdf 0.595 0.735 0.728 22 31 17.000 H18_C15_N2_O12_P2 CC--CN-O---CCCCOOOPOPOOOOOCO 62 27356 0 0 M/M7M.sdf 0.595 0.735 0.721 22 31 19.000 H23_C13_N5_O11_P2 C--CCN---O-CCCCOOOPOPOOOOOCO 63 2729 0 0 2/2A5.sdf 0.583 0.781 0.733 21 29 20.000 H19_C12_N5_O10_P2 --NCCN----NCCCCO-OPOPOOOOOCO 64 13898 0 0 B/B7P.sdf 0.583 0.839 0.738 21 29 31.000 H14_C9_N2_O14_F_P3 CC--CNFO---CCCCO-OPOP-OOOOCO 65 15904 0 0 C/CTP.sdf 0.583 0.839 0.751 21 29 24.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 66 20498 0 0 G/GMV.sdf 0.583 0.839 0.729 21 29 28.000 H17_C10_N5_O12_P_V C--CCN---O-CCCCOOOPO-OOOOOCO 67 21519 0 0 H/HF4.sdf 0.583 0.839 0.751 21 29 24.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 68 37752 0 0 U/UFQ.sdf 0.583 0.839 0.748 21 29 24.000 H16_C9_N3_O13_P3_S CC--CN-O---CCCCOOOPOP-OOOOCO 69 37386 0 0 U/UNP.sdf 0.583 0.781 0.736 21 29 24.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 70 37489 0 0 U/UTP.sdf 0.583 0.781 0.741 21 29 24.000 H15_C9_N2_O15_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 71 5417 0 0 4/4GW.sdf 0.579 0.765 0.730 22 32 17.000 H16_C14_N2_O13_P2_S CC--CN-O---CCCCOOOPOPOOOOOCO 72 21284 0 0 H/H6Y.sdf 0.579 0.765 0.726 22 32 43.000 H16_C10_N5_O14_P3 -CN-CN-O--NCCCCOOOPOP-OOOOCO 73 13884 0 0 B/B7A.sdf 0.568 0.812 0.737 21 30 45.000 H15_C10_N2_O15_P3 C--CCN--CO-CCCCO-OPOP-OOOOCO 74 13893 0 0 B/B7J.sdf 0.568 0.871 0.754 21 30 45.000 H16_C10_N3_O14_P3 C--CCN--CO-CCCCO-OPOP-OOOOCO 75 14663 0 0 B/BUP.sdf 0.568 0.812 0.767 21 30 18.000 H14_C9_N2_O15_P3_BR CC--CN-O---CCCCOOOPOP-OOOOCO 76 14966 0 0 C/C2G.sdf 0.568 0.871 0.740 21 30 22.000 H21_C12_N3_O13_P2 CC--CN-O---CCCCOOOPOP-OOOOCO 77 27309 0 0 M/M5T.sdf 0.568 0.812 0.767 21 30 20.000 H17_C10_N2_O15_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 78 10232 0 0 8/8GT.sdf 0.564 0.743 0.733 22 33 38.000 H16_C10_N5_O15_P3 -CN-CN-O-O-CCCCOOOPOP-OOOOCO 79 4366 0 0 3/3MU.sdf 0.562 0.786 0.737 18 22 31.000 H15_C10_N2_O9_P CC--CN-OC--CCCCOOOP---OO--CO 80 6623 0 0 5/5FU.sdf 0.562 0.786 0.740 18 22 19.000 H12_C9_N2_O9_F_P CC--CNFO---CCCCOOOP---OO--CO 81 6508 0 0 5/5CF.sdf 0.562 0.786 0.747 18 22 19.000 H13_C9_N3_O8_F_P CC--CNFO---CCCCOOOP---OO--CO 82 13930 0 0 B/B8Q.sdf 0.562 0.786 0.743 18 22 31.000 H18_C10_N3_O8_P CC--CN-OC--CCCCOOOP---OO--CO 83 14977 0 0 C/C2R.sdf 0.562 0.786 0.725 18 22 19.000 H14_C9_N3_O9_P --NCCN--CO-CCCCOOOP---OO--CO 84 22515 0 0 I/ICR.sdf 0.562 0.786 0.725 18 22 19.000 H14_C9_N3_O9_P --NCCN--CO-CCCCOOOP---OO--CO 85 24033 0 0 J/JMH.sdf 0.562 0.786 0.743 18 22 31.000 H16_C10_N3_O8_P CC--CN-OC--CCCCOOOP---OO--CO 86 27549 0 0 M/MDQ.sdf 0.562 0.786 0.732 18 22 39.000 H16_C10_N3_O8_P CC--CN-OCO-CCCCO-OP---OO--CO 87 37453 0 0 U/UR3.sdf 0.562 0.786 0.737 18 22 31.000 H15_C10_N2_O9_P CC--CN-OC--CCCCOOOP---OO--CO 88 5952 0 0 4/4Y3.sdf 0.556 0.867 0.720 20 28 41.000 H15_C9_N3_O12_F_P3 CC--CNFO---CCCCO--POP-OOOOCO 89 15461 0 0 C/CH1.sdf 0.556 0.867 0.733 20 28 36.000 H16_C9_N3_O13_P3 CC--CN-O---CCCCOO-POP-OOOOCO 90 37112 0 0 U/U3H.sdf 0.556 0.806 0.728 20 28 36.000 H17_C9_N2_O14_P3 CC--CN-O---CCCCOO-POP-OOOOCO 91 6684 0 0 5/5HM.sdf 0.545 0.821 0.763 18 23 33.000 H16_C10_N3_O9_P C--CCN--CO-CCCCOOOP---OO--CO 92 15693 0 0 C/CNU.sdf 0.545 0.821 0.766 18 23 33.000 H12_C10_N3_O9_P C--CCN--C-NCCCCOOOP---OO--CO 93 17508 0 0 E/E3C.sdf 0.545 0.759 0.730 18 23 28.000 H20_C11_N3_O8_P CC--CN-OC--CCCCOOOP---OO--CO 94 19370 0 0 F/FNU.sdf 0.545 0.821 0.735 18 23 26.000 H13_C9_N3_O9_F_P CC--CNFO---CCCCOOOP---OO--CO 95 19342 0 0 F/FMU.sdf 0.545 0.821 0.765 18 23 28.000 H16_C10_N2_O9_F_P CC--CNFO---CCCCOOOP---OO--CO 96 28266 0 0 M/MMX.sdf 0.545 0.759 0.730 18 23 28.000 H22_C11_N3_O8_P CC--CN-OC--CCCCOOOP---OO--CO 97 33972 0 0 R/RSQ.sdf 0.545 0.821 0.763 18 23 33.000 H14_C10_N3_O9_P C--CCN--CO-CCCCOOOP---OO--CO 98 8059 0 0 6/6MI.sdf 0.543 0.688 0.730 19 26 52.000 H16_C12_N5_O8_P CCNCCN-OC--CCCCO-OP---OO--CO 99 3065 0 0 2/2KH.sdf 0.541 0.781 0.721 20 29 25.000 H16_C9_N3_O14_P3 CC--CN-O---CCCCOOOP-P-OOOOCO 100 3368 0 0 2/2TM.sdf 0.541 0.900 0.746 20 29 25.000 H18_C10_N3_O13_P3 CC--CN-O---CCCCOOOP-P-OOOOCO 101 6164 0 0 5/523.sdf 0.541 0.900 0.735 20 29 32.000 H19_C10_N3_O13_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 102 13528 0 0 A/A0I.sdf 0.541 0.839 0.728 20 29 25.000 H17_C9_N4_O13_P3 CC--CN-O---CCCCOOOP-P-OOOOCO 103 36586 0 0 T/TTW.sdf 0.541 0.839 0.733 20 29 32.000 H18_C10_N3_O13_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 104 36580 0 0 T/TTP.sdf 0.541 0.839 0.738 20 29 32.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 105 36570 0 0 T/TTE.sdf 0.541 0.839 0.738 20 29 32.000 H19_C11_N2_O13_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 106 40295 0 0 W/WSB.sdf 0.541 0.839 0.738 20 29 25.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCOOOP-P-OOOOCO 107 41062 0 0 X/XRF.sdf 0.541 0.839 0.738 20 29 32.000 H17_C10_N2_O14_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 108 1158 0 0 1/102.sdf 0.538 0.765 0.720 21 32 24.000 H16_C10_N5_O13_P3_S C--CCN---O-CCCCOOOPOP-OOOOCO 109 20680 0 0 G/GSP.sdf 0.538 0.765 0.720 21 32 24.000 H16_C10_N5_O13_P3_S C--CCN---O-CCCCOOOPOP-OOOOCO 110 20716 0 0 G/GTP.sdf 0.538 0.765 0.722 21 32 24.000 H16_C10_N5_O14_P3 C--CCN---O-CCCCOOOPOP-OOOOCO 111 28521 0 0 N/N5C.sdf 0.538 0.765 0.736 21 32 24.000 H15_C9_N4_O16_P3 CC--CN-O---CCCCOOOPOP-OOOOCO 112 32743 0 0 Q/QBQ.sdf 0.538 0.765 0.734 21 32 23.000 H17_C11_N4_O14_P3 CC--CN----NCCCCOOOPOP-OOOOCO 113 41257 0 0 X/X0F.sdf 0.538 0.765 0.722 21 32 24.000 H16_C10_N5_O14_P3 C--CCN----NCCCCOOOPOP-OOOOCO 114 358 0 0 0/0C.sdf 0.531 0.750 0.720 17 21 24.000 H14_C9_N3_O8_P CC--CN-O---CCCCOOOP---OO--CO 115 10704 0 0 8/8XC.sdf 0.531 0.750 0.720 17 21 24.000 H14_C9_N3_O8_P CC--CN-O---CCCCOOOP---OO--CO 116 14882 0 0 C/C.sdf 0.531 0.750 0.720 17 21 24.000 H14_C9_N3_O8_P CC--CN-O---CCCCOOOP---OO--CO 117 17960 0 0 E/EJH.sdf 0.526 0.871 0.724 20 30 36.000 H18_C11_N2_O13_P3_CL CC--CN-O---CCCCO-OPOP-OOOOCO 118 19065 0 0 F/FDY.sdf 0.526 0.871 0.724 20 30 36.000 H18_C11_N2_O13_F_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 119 19052 0 0 F/FDJ.sdf 0.526 0.871 0.724 20 30 36.000 H18_C11_N2_O13_P3_CL CC--CN-O---CCCCO-OPOP-OOOOCO 120 22056 0 0 H/HXB.sdf 0.526 0.812 0.720 20 30 35.000 H19_C11_N2_O14_P3 CC--CN-O---CCCCO-OPOP-OOOOCO 121 41258 0 0 X/X0O.sdf 0.526 0.871 0.720 20 30 36.000 H18_C10_N3_O14_P3 -CN-C----O-CCCCOOOPOP-OOOOCO 122 27648 0 0 M/MGT.sdf 0.525 0.794 0.738 21 33 28.000 H20_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOP-OOOOCO 123 27644 0 0 M/MGP.sdf 0.525 0.794 0.738 21 33 28.000 H19_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOP-OOOOCO 124 27643 0 0 M/MGO.sdf 0.525 0.794 0.758 21 33 28.000 H20_C12_N4_O14_P3 C--CCN---O-CCCCOOOPOP-OOOOCO 125 35777 0 0 S/SRC.sdf 0.525 0.794 0.738 21 33 28.000 H20_C11_N5_O14_P3 C--CCN---O-CCCCOOOPOP-OOOOCO 126 332 0 0 0/0AU.sdf 0.515 0.786 0.740 17 22 18.000 H12_C9_N2_O9_P_I CC--CN-O---CCCCOOOP---OO--CO 127 6692 0 0 5/5HU.sdf 0.515 0.786 0.725 17 22 45.000 H15_C10_N2_O9_P C--CCN--CO-CCCCO-OP---OO--CO 128 6674 0 0 5/5HC.sdf 0.515 0.786 0.732 17 22 45.000 H16_C10_N3_O8_P C--CCN--CO-CCCCO-OP---OO--CO 129 6607 0 0 5/5FC.sdf 0.515 0.786 0.732 17 22 45.000 H14_C10_N3_O8_P C--CCN--CO-CCCCO-OP---OO--CO 130 6487 0 0 5/5BU.sdf 0.515 0.786 0.740 17 22 18.000 H12_C9_N2_O9_P_BR CC--CN-O---CCCCOOOP---OO--CO 131 6833 0 0 5/5MU.sdf 0.515 0.786 0.740 17 22 20.000 H15_C10_N2_O9_P CC--CN-O---CCCCOOOP---OO--CO 132 6815 0 0 5/5MC.sdf 0.515 0.786 0.747 17 22 20.000 H16_C10_N3_O8_P CC--CN-O---CCCCOOOP---OO--CO 133 6700 0 0 5/5IC.sdf 0.515 0.786 0.747 17 22 18.000 H13_C9_N3_O8_P_I CC--CN-O---CCCCOOOP---OO--CO 134 15278 0 0 C/CBV.sdf 0.515 0.786 0.747 17 22 18.000 H13_C9_N3_O8_P_BR CC--CN-O---CCCCOOOP---OO--CO 135 15250 0 0 C/CB2.sdf 0.515 0.786 0.747 17 22 18.000 H13_C9_N3_O8_P_BR CC--CN-O---CCCCOOOP---OO--CO 136 22876 0 0 I/IU.sdf 0.515 0.786 0.740 17 22 18.000 H12_C9_N2_O9_P_I CC--CN-O---CCCCOOOP---OO--CO 137 33980 0 0 R/RT.sdf 0.515 0.786 0.740 17 22 20.000 H15_C10_N2_O9_P CC--CN-O---CCCCOOOP---OO--CO 138 37279 0 0 U/UFR.sdf 0.515 0.786 0.725 17 22 45.000 H13_C10_N2_O9_P C--CCN--CO-CCCCO-OP---OO--CO 139 2516 0 0 2/23T.sdf 0.514 0.867 0.725 19 28 42.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO--POP-OOOOCO 140 16312 0 0 D/D4T.sdf 0.514 0.867 0.725 19 28 42.000 H15_C10_N2_O13_P3 CC--CN-O---CCCCO--POP-OOOOCO 141 16279 0 0 D/D3T.sdf 0.514 0.867 0.725 19 28 42.000 H17_C10_N2_O13_P3 CC--CN-O---CCCCO--POP-OOOOCO 142 1584 0 0 1/1CC.sdf 0.500 0.821 0.736 17 23 38.000 H14_C10_N3_O9_P C--CCN--CO-CCCCO-OP---OO--CO 143 14992 0 0 C/C36.sdf 0.500 0.821 0.754 17 23 43.000 H17_C10_N3_O8_F_P CC--CNFO---CCCCO-OP---OO--CO 144 15895 0 0 C/CTG.sdf 0.500 0.821 0.726 17 23 45.000 H17_C10_N2_O10_P C--CCN-OC--CCCCO-OP---OO--CO 145 19927 0 0 G/G2P.sdf 0.500 0.818 0.720 20 32 25.000 H18_C11_N5_O13_P3 C--CCN---O-CCCCOOOP-P-OOOOCO 146 37264 0 0 U/UEP.sdf 0.500 0.759 0.726 17 23 27.000 H17_C11_N2_O9_P CC--CN-O---CCCCOOOP---OO--CO 147 40608 0 0 X/XFC.sdf 0.500 0.821 0.739 17 23 35.000 H13_C10_N3_O8_F_P C--CCN--CO-CCCCO-OP---OO--CO 148 1689 0 0 1/1FC.sdf 0.486 0.857 0.742 17 24 28.000 H13_C10_N3_O9_F_P C--CCN--CO-CCCCO-OP---OO--CO 149 7505 0 0 6/64T.sdf 0.471 0.786 0.725 16 22 40.000 H17_C10_N2_O9_P CC--CN-O---CCCCO-OP---OO--CO 150 36022 0 0 T/TAF.sdf 0.471 0.786 0.722 16 22 22.000 H14_C10_N2_O8_F_P CC--CN-O---CCCCO-OP---OO--CO [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|23 22|24 23|25 27|26 28|27 5|28 20 2 |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|23 3|24 4|27 6|28 5 3 |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|23 18|24 37|27 7|28 16 4 |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 1|23 7|24 8|25 3|26 4|27 10|28 9 5 |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 1|23 7|24 8|25 3|26 4|27 10|28 9 6 |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 23|23 19|24 20|25 24|26 25|27 16|28 17 7 |2 2|3 3|5 9|6 11|8 10|11 7|12 25|13 21|14 17|15 14|16 26|17 18|18 22|19 12|20 23|21 13|22 16|23 15|24 19|25 20|26 24|27 27|28 28 8 |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 9|23 15|24 16|25 11|26 12|27 18|28 17 9 |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 22|23 18|24 19|25 23|26 24|27 15|28 16 10 |1 20|2 21|5 18|6 17|8 19|12 11|13 13|14 15|15 16|16 12|18 14|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 11 |1 24|2 23|5 18|6 17|8 19|12 11|13 13|14 15|15 16|16 12|18 14|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 12 |2 23|3 22|5 19|6 18|8 20|10 27|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 13 |1 15|4 17|5 23|6 14|11 19|12 11|13 26|14 24|15 13|16 12|17 25|18 27|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 14 |2 2|3 3|5 9|6 11|8 10|11 7|12 24|13 20|14 17|15 14|16 25|18 21|19 12|20 22|21 13|22 16|23 15|24 18|25 19|26 23|27 26|28 27 15 |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 2|23 6|24 7|25 3|26 4|27 10|28 9 16 |1 19|4 21|5 27|6 18|10 23|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 5|20 8|21 1|22 2|23 6|24 7|25 3|26 4|27 10|28 9 17 |1 9|4 5|5 4|6 10|11 7|12 24|13 16|14 20|15 13|16 25|17 21|18 17|19 11|20 22|21 12|22 15|23 14|24 18|25 19|26 23|27 26|28 27 18 |3 16|4 17|5 20|6 14|8 22|9 18|10 19|11 21|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 1|23 3|24 4|27 6|28 5 19 |1 22|2 21|4 16|5 15|6 14|9 17|10 18|11 19|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|23 3|24 4|27 6|28 5 20 |1 8|2 7|5 2|6 1|8 3|12 22|13 18|14 14|15 11|16 23|17 15|18 19|19 9|21 10|22 13|23 12|24 16|25 17|26 21|27 24|28 25 21 |1 25|2 23|5 18|6 17|8 19|12 11|13 13|14 15|15 16|16 12|18 14|19 1|20 4|21 5|22 6|23 2|24 3|25 7|26 8|27 10|28 9 22 |2 2|3 4|5 10|6 12|8 11|10 8|12 25|13 21|14 18|15 15|16 26|18 22|19 13|20 23|21 14|22 17|23 16|24 19|25 20|26 24|27 27|28 28 23 |3 21|4 22|5 28|6 18|11 24|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 5|20 8|21 1|22 2|23 6|24 7|25 3|26 4|27 10|28 9 24 |1 9|4 11|5 13|6 19|11 17|12 2|13 3|14 4|15 7|16 6|17 8|18 5|19 27|20 24|21 28|22 21|23 20|24 22|25 23|26 25|27 1|28 26 25 |1 10|4 3|5 2|6 14|10 20|12 7|13 6|14 5|15 4|16 18|17 16|18 17|19 27|20 21|21 28|22 24|23 22|24 23|25 25|26 26|27 8|28 19 26 |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 2|23 7|24 8|25 3|26 4|27 10|28 9 27 |1 2|4 9|5 8|6 10|10 11|12 15|13 14|14 13|15 12|16 25|17 19|18 22|19 27|20 23|21 28|22 18|23 17|24 20|25 21|26 24|27 16|28 26 28 |1 10|4 7|5 5|6 15|11 13|12 6|13 4|14 3|15 1|16 24|17 18|18 21|19 26|20 22|21 27|22 17|23 16|24 19|25 20|26 23|27 8|28 25 29 |1 21|2 5|5 4|6 20|8 6|12 15|13 17|14 18|15 19|16 16|19 3|20 10|21 2|22 7|23 11|24 12|25 8|26 9|27 14|28 13 30 |1 12|2 4|5 1|6 9|8 10|12 16|13 14|14 6|15 8|16 13|18 15|19 19|20 22|21 23|22 24|23 20|24 21|25 25|26 26|27 17|28 18 31 |1 19|2 20|5 24|6 18|8 25|12 11|13 12|14 14|15 17|16 16|18 13|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 32 |1 19|4 21|5 22|6 18|11 29|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 33 |1 19|4 22|5 29|6 18|10 24|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 1|20 4|21 6|22 7|23 2|24 3|25 8|26 9|27 10|28 5 34 |1 8|4 6|5 5|6 11|10 1|12 18|13 16|14 14|15 12|16 13|17 15|18 17|19 21|20 24|21 25|22 26|23 22|24 23|25 27|26 28|27 19|28 20 35 |1 19|4 22|5 29|6 18|10 24|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 1|20 4|21 6|22 7|23 2|24 3|25 8|26 9|27 10|28 5 36 |1 19|4 22|5 29|6 18|10 24|12 11|13 13|14 15|15 17|16 12|17 16|18 14|19 6|20 5|21 1|22 2|23 7|24 8|25 3|26 4|27 10|28 9 37 |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|23 11|24 12|25 7|26 8|27 14|28 13 38 |1 24|2 22|5 17|6 16|8 18|12 11|13 13|14 14|15 15|16 12|19 1|20 4|21 5|22 6|23 2|24 3|25 7|26 8|27 10|28 9 39 |1 6|2 5|5 2|6 1|8 7|12 12|13 11|14 10|15 9|16 13|18 14|19 17|21 20|22 21|23 18|24 19|25 22|26 23|27 15|28 16 40 |1 24|2 23|5 18|6 17|8 19|12 11|13 13|14 15|15 16|16 12|19 6|20 5|21 1|22 2|23 7|24 8|25 3|26 4|27 10|28 9 41 |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 22|23 18|24 19|25 23|26 24|27 15|28 16 42 |1 21|2 22|5 26|6 20|8 27|12 13|13 14|14 16|15 19|16 18|17 17|18 15|19 8|20 7|21 2|23 9|24 10|25 1|26 3|27 12|28 11 43 |1 7|2 6|5 2|6 8|8 1|12 15|13 13|14 11|15 9|16 10|17 12|18 14|19 18|20 21|21 22|23 19|24 20|25 23|26 24|27 16|28 17 44 |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|21 1|22 2|23 6|24 7|25 3|26 4|27 10|28 9 45 |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 6|21 1|22 2|23 7|24 8|25 3|26 4|27 10|28 9 46 |3 19|4 20|5 21|6 17|10 27|12 11|13 13|14 15|15 16|16 12|18 14|19 6|20 5|21 2|22 1|23 7|24 8|25 3|26 4|27 10|28 9 47 |1 8|2 7|4 4|5 5|6 9|9 2|10 1|11 3|12 16|13 14|14 12|15 10|16 11|17 13|18 15|19 19|20 22|21 23|23 20|24 21|25 24|26 25|27 17|28 18 48 |3 7|4 4|5 5|6 9|9 2|10 1|11 3|12 16|13 12|14 11|15 10|16 15|17 14|18 13|19 19|23 21|24 22|27 17|28 18 49 |3 7|4 4|5 5|6 9|9 2|10 1|11 3|12 16|13 12|14 11|15 10|16 15|17 14|18 13|19 19|23 21|24 22|27 17|28 18 50 |1 9|2 8|4 5|5 3|6 2|8 4|9 13|10 14|12 18|13 16|14 12|15 10|16 19|18 17|19 1|23 15|24 37|27 20|28 21 51 |1 15|2 16|4 18|5 19|6 14|9 20|10 22|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 1|23 3|24 4|27 6|28 5 52 |3 3|4 8|5 5|8 4|9 10|10 7|11 9|12 19|13 16|14 13|15 11|16 20|17 14|18 17|19 1|23 15|24 18|27 21|28 22 53 |1 15|2 21|5 16|6 14|8 17|12 11|13 24|14 23|15 13|16 12|18 25|19 6|20 5|21 1|22 2|24 8|25 3|26 4|27 10|28 9 54 |1 4|2 3|5 1|6 5|8 6|12 15|13 13|14 11|15 9|16 10|17 12|18 14|19 18|20 21|21 22|23 19|24 20|25 23|26 24|27 16|28 17 55 |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 2|23 7|24 8|25 3|26 4|27 10|28 9 56 |1 11|4 3|5 5|6 10|10 1|12 18|13 15|14 13|15 12|16 17|17 14|18 16|19 21|21 25|22 26|23 22|24 23|25 27|26 28|27 19|28 20 57 |1 17|4 19|5 26|6 16|10 21|12 3|13 2|14 27|15 15|16 14|17 28|18 1|19 6|20 9|21 10|23 7|24 8|25 11|26 12|27 4|28 5 58 |1 1|4 2|5 27|6 21|11 23|12 14|13 16|14 18|15 20|16 15|17 19|18 17|19 8|21 4|22 5|23 9|24 10|25 6|26 7|27 13|28 12 59 |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|23 12|24 13|25 15|26 16|27 1|28 21 60 |1 6|4 7|5 8|6 11|10 25|12 2|13 1|14 5|15 4|16 23|17 24|18 16|19 26|20 19|21 27|23 18|24 22|25 20|26 21|27 3|28 17 61 |1 8|2 7|5 12|6 14|8 13|12 21|13 19|14 17|15 15|16 16|17 18|18 20|19 24|20 27|21 28|22 29|23 25|24 26|25 30|26 31|27 22|28 23 62 |1 12|4 10|5 18|6 19|10 5|12 22|13 28|14 27|15 20|16 21|17 30|18 31|19 14|20 7|21 3|22 1|23 13|24 15|25 2|26 4|27 23|28 24 63 |3 22|4 23|5 24|6 20|11 26|12 11|13 18|14 14|15 13|16 12|18 19|19 2|20 4|21 5|22 6|23 1|24 3|25 7|26 8|27 10|28 9 64 |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|23 12|24 13|25 16|26 17|27 9|28 10 65 |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|23 19|24 20|25 23|26 24|27 16|28 17 66 |1 20|4 22|5 29|6 19|10 24|12 12|13 14|14 16|15 18|16 13|17 17|18 15|19 6|20 9|22 3|23 7|24 8|25 4|26 5|27 11|28 10 67 |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|23 15|24 16|25 11|26 12|27 18|28 17 68 |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|23 22|24 23|25 14|26 25|27 11|28 21 69 |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|23 11|24 12|25 7|26 8|27 14|28 13 70 |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|23 2|24 3|25 7|26 8|27 14|28 5 71 |1 9|2 8|5 13|6 15|8 14|12 22|13 20|14 18|15 16|16 17|17 19|18 21|19 25|20 28|21 29|22 30|23 26|24 27|25 31|26 32|27 23|28 24 72 |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|23 10|24 11|25 6|26 7|27 14|28 13 73 |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|23 15|24 16|25 19|26 20|27 12|28 13 74 |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|23 15|24 16|25 19|26 20|27 12|28 13 75 |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|23 22|24 24|25 26|26 27|27 23|28 18 76 |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|23 19|24 20|25 23|26 24|27 16|28 17 77 |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|23 18|24 19|25 22|26 23|27 1|28 16 78 |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|23 11|24 12|25 7|26 8|27 14|28 13 79 |1 9|2 8|5 3|6 2|8 4|9 11|12 16|13 14|14 12|15 10|16 17|17 13|18 15|19 1|23 21|24 35|27 18|28 19 80 |1 8|2 2|5 6|6 9|7 1|8 7|12 16|13 14|14 12|15 10|16 11|17 13|18 15|19 19|23 21|24 22|27 17|28 18 81 |1 11|2 9|5 4|6 3|7 10|8 5|12 17|13 15|14 13|15 12|16 18|17 14|18 16|19 2|23 21|24 22|27 19|28 20 82 |1 10|2 3|5 2|6 1|8 14|9 11|12 8|13 6|14 5|15 4|16 17|17 15|18 16|19 21|23 20|24 39|27 9|28 18 83 |3 17|4 16|5 15|6 14|9 20|10 22|12 11|13 8|14 6|15 13|16 12|17 7|18 9|19 1|23 3|24 4|27 10|28 5 84 |3 16|4 17|5 21|6 14|9 18|10 20|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|23 3|24 4|27 6|28 5 85 |1 10|2 3|5 2|6 1|8 14|9 11|12 8|13 6|14 5|15 4|16 17|17 15|18 16|19 21|23 20|24 22|27 9|28 18 86 |1 9|2 8|5 3|6 2|8 4|9 13|10 14|12 18|13 16|14 12|15 10|16 19|18 17|19 1|23 15|24 22|27 20|28 21 87 |1 10|2 17|5 11|6 9|8 12|9 14|12 6|13 20|14 18|15 8|16 7|17 19|18 21|19 1|23 3|24 22|27 5|28 4 88 |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|23 15|24 19|25 16|26 20|27 8|28 9 89 |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|23 18|24 19|25 22|26 23|27 15|28 16 90 |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|23 18|24 19|25 22|26 23|27 15|28 16 91 |1 15|4 18|5 17|6 14|9 19|10 20|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|23 3|24 4|27 6|28 5 92 |1 15|4 21|5 20|6 14|9 22|11 23|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|23 3|24 4|27 6|28 5 93 |1 9|2 7|5 2|6 10|8 13|9 21|12 6|13 4|14 3|15 1|16 16|17 14|18 15|19 20|23 19|24 42|27 8|28 17 94 |1 10|2 9|5 3|6 2|7 15|8 5|12 20|13 17|14 13|15 11|16 21|17 14|18 18|19 1|23 16|24 19|27 22|28 23 95 |1 7|2 4|5 5|6 1|7 23|8 3|12 14|13 13|14 11|15 8|16 16|17 12|18 15|19 19|23 21|24 22|27 17|28 18 96 |1 9|2 7|5 2|6 10|8 13|9 21|12 6|13 4|14 3|15 1|16 16|17 14|18 15|19 20|23 19|24 23|27 8|28 17 97 |1 3|4 8|5 9|6 2|9 11|10 16|12 17|13 14|14 12|15 10|16 18|17 13|18 15|19 1|23 22|24 23|27 19|28 20 98 |1 12|2 11|3 10|4 9|5 7|6 6|8 8|9 19|12 22|13 25|14 20|15 24|16 23|18 26|19 1|23 3|24 4|27 21|28 5 99 |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|23 2|24 3|25 7|26 8|27 14|28 5 100 |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|23 25|24 26|25 22|26 23|27 2|28 1 101 |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|23 19|24 20|25 23|26 24|27 16|28 17 102 |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|23 16|24 21|25 22|26 23|27 9|28 20 103 |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|23 19|24 20|25 23|26 24|27 16|28 17 104 |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|23 2|24 3|25 6|26 7|27 14|28 13 105 |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|23 19|24 20|25 23|26 24|27 16|28 17 106 |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|23 13|24 18|25 14|26 19|27 12|28 26 107 |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|23 21|24 22|25 24|26 25|27 12|28 20 108 |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|23 11|24 12|25 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18|25 15|26 19|27 29|28 30 118 |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|23 19|24 20|25 23|26 24|27 16|28 17 119 |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|23 14|24 18|25 15|26 19|27 29|28 30 120 |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|23 21|24 22|25 18|26 19|27 28|28 29 121 |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|23 14|24 15|25 17|26 18|27 1|28 23 122 |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|23 11|24 12|25 7|26 8|27 14|28 13 123 |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|23 2|24 3|25 7|26 8|27 14|28 5 124 |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|23 11|24 12|25 7|26 8|27 14|28 13 125 |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|23 15|24 16|25 19|26 20|27 3|28 13 126 |1 20|2 19|5 14|6 13|8 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4|27 6|28 5 137 |1 22|2 20|5 15|6 14|8 16|12 7|13 9|14 11|15 13|16 8|17 12|18 10|19 2|23 3|24 4|27 6|28 5 138 |1 14|4 19|5 20|6 13|9 21|10 22|12 7|13 9|14 11|15 12|16 8|18 10|19 2|23 3|24 4|27 6|28 5 139 |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|23 2|24 3|25 22|26 23|27 5|28 4 140 |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|23 11|24 12|25 7|26 8|27 14|28 13 141 |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|23 2|24 3|25 22|26 23|27 5|28 4 142 |1 17|4 13|5 12|6 11|9 19|10 21|12 6|13 7|14 8|15 9|16 10|18 22|19 1|23 3|24 36|27 5|28 4 143 |1 21|2 20|5 15|6 14|7 22|8 16|12 8|13 10|14 12|15 13|16 9|18 11|19 3|23 4|24 5|27 7|28 6 144 |1 12|4 17|5 10|6 9|8 11|9 18|12 6|13 21|14 20|15 8|16 7|18 22|19 1|23 3|24 23|27 5|28 4 145 |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|23 11|24 12|25 7|26 8|27 14|28 13 146 |1 17|2 18|5 22|6 14|8 23|12 7|13 8|14 10|15 13|16 12|17 11|18 9|19 2|23 3|24 4|27 6|28 5 147 |1 10|4 15|5 16|6 9|9 17|10 18|12 6|13 19|14 20|15 8|16 7|18 22|19 1|23 3|24 23|27 5|28 4 148 |1 22|4 15|5 14|6 13|9 16|10 18|12 5|13 3|14 2|15 11|16 12|18 4|19 8|23 10|24 36|27 6|28 7 149 |1 21|2 18|5 13|6 12|8 14|12 6|13 8|14 10|15 11|16 7|18 9|19 1|23 3|24 22|27 5|28 4 150 |1 7|2 13|5 8|6 6|8 9|12 18|13 21|14 16|15 20|16 19|18 22|19 1|23 3|24 4|27 17|28 5 [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 27 +0.70711 +0.998688 +0.051199 +0.000000 +3.141593 -1.19897 -0.33845 +0.00000 2 23 +0.76612 +0.998448 -0.055685 +0.000000 +3.141593 +1.26003 +0.16887 +0.00000 3 22 +2.39130 +0.998530 -0.054208 +0.000000 +3.141593 +1.04171 +0.01250 +0.00000 4 22 +0.00006 +0.999315 +0.036994 +0.000000 +3.141593 -0.65843 +0.24559 +0.00000 5 22 +0.00006 +0.999315 +0.036994 +0.000000 +3.141593 -0.65843 +0.24559 +0.00000 6 22 +1.53159 +0.999343 +0.036254 +0.000000 +3.141593 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