#COMMAND dkcombu S -ides /homcos_data/CCD/CCD_SDF_2D_20240306.des -tao 0.3 -tap 0.3 -tam 0.1 -con T -mtd 1 -nmcs 150 -Q ./SDF_2D/D11472_2.sdf -osc ./DKCOMBU_PDBLIG_20240306//D11472_2 #DATE_START Mar 10,2024 5:51:20 #DATE_END Mar 10,2024 5:51:37 #COMP_TIME_PROGRESS 0.203294 seconds #COMP_TIME 16.849656 seconds #QUERY_FILENAME ./SDF_2D/D11472_2.sdf #QUERY_NAME D11472_2 #QUERY_FILETYPE S #QUERY_MOLFORMULA C12_N5_O10_P2 #QUERY_NATOM 29 #QUERY_NHEAVYATOM 29 #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_20240306.des #NMOL_IN_LIBRARY 42858 #NMOL_SELECTED_BY_DESCRIPTORS 35145 #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]:CNCCCNOCCCCCCONNOCNCOPOPOOOOO # [ring_for_query]:aabaaabbaaabb a # [atom_number_for_query]: 11111111112222222222 # :12345678901234567890123456789 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :----------------------------- 1 29461 0 0 N/NWX.sdf 0.824 0.879 0.896 28 33 9.000 H16_C12_N5_O13_P3 CNCCCNOCCCCCCONNOCNCOPOP-OOOO 2 9047 0 0 7/7DD.sdf 0.806 0.931 0.834 25 27 25.000 H16_C11_N4_O10_P2 --CCCNOCCCCCCONNO--COPOPOOOOO 3 18831 0 0 F/F86.sdf 0.800 0.862 0.860 24 25 9.000 H14_C12_N5_O7_P CNCCCNOCCCCCCONNOCNCOP---O-O- 4 10087 0 0 8/8B4.sdf 0.781 0.839 0.828 25 28 25.000 H16_C11_N5_O9_F_P2 CNCCCNOC-CCCC-NNO--COPOPOOOOO 5 12711 0 0 A/ADP.sdf 0.750 0.867 0.813 24 27 25.000 H15_C10_N5_O10_P2 --CCCNOC-CCCCONNO--COPOPOOOOO 6 26116 0 0 L/LA8.sdf 0.750 0.867 0.813 24 27 25.000 H15_C10_N5_O10_P2 --CCCNOC-CCCCONNO--COPOPOOOOO 7 10429 0 0 8/8OD.sdf 0.727 0.839 0.794 24 28 29.000 H15_C10_N5_O11_P2 --CCCNOC-CCCCONNO--COPOPOOOOO 8 12641 0 0 A/ABP.sdf 0.727 0.839 0.789 24 28 29.000 H14_C10_N5_O10_P2_BR --CCCNOC-CCCCONNO--COPOPOOOOO 9 16073 0 0 C/CX0.sdf 0.727 0.900 0.813 24 28 34.000 H16_C10_N6_O10_P2 --CCCNOC-CCCCONNO--COPOPOOOOO 10 42566 0 0 Z/ZD4.sdf 0.727 0.839 0.793 24 28 34.000 H14_C10_N5_O10_P2_CL --CCCNOC-CCCCONNO--COPOPOOOOO 11 15897 0 0 C/CUU.sdf 0.719 0.833 0.776 23 26 37.000 H15_C10_N5_O9_P2 --CCCNOC-CCCCONN---COPOPOOOOO 12 16459 0 0 D/DAT.sdf 0.719 0.833 0.779 23 26 35.000 H15_C10_N5_O9_P2 --CCCNOC-CCCC-NNO--COPOPOOOOO 13 7676 0 0 6/6AD.sdf 0.706 0.871 0.795 24 29 37.000 H17_C11_N5_O10_P2_S --CCCNOC-CCCCONNO--COPOPOOOOO 14 3964 0 0 3/3AN.sdf 0.697 0.867 0.777 23 27 27.000 H16_C10_N6_O9_P2 --CCCNOC-CCCCONN---COPOPOOOOO 15 10138 0 0 8/8DD.sdf 0.697 0.867 0.786 23 27 39.000 H15_C10_N5_O10_P2 --CCCNOC-CCCC-NNO--COPOPOOOOO 16 12300 0 0 A/A12.sdf 0.697 0.867 0.772 23 27 29.000 H17_C11_N5_O9_P2 --CCCNOC-CCCCONNO--COP-POOOOO 17 12719 0 0 A/ADX.sdf 0.697 0.806 0.767 23 27 33.000 H14_C10_N5_O10_P_S --CCCNOC-CCCCONNO--COPO-OOOOO 18 13095 0 0 A/AP2.sdf 0.697 0.867 0.772 23 27 29.000 H17_C11_N5_O9_P2 --CCCNOC-CCCCONNO--COP-POOOOO 19 13235 0 0 A/AT4.sdf 0.697 0.806 0.777 23 27 27.000 H15_C10_N5_O9_P2_S --CCCNOC-CCCCONNO--COPOP-OOOO 20 13022 0 0 A/AN2.sdf 0.697 0.867 0.788 23 27 27.000 H16_C10_N6_O9_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 21 13265 0 0 A/AU1.sdf 0.697 0.806 0.762 23 27 29.000 H16_C10_N6_O9_P2 --CCCNOC-CCCCONNO--COP-POOOOO 22 22497 0 0 I/IDP.sdf 0.697 0.806 0.775 23 27 27.000 H14_C10_N4_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 23 27182 0 0 M/M33.sdf 0.697 0.867 0.785 23 27 27.000 H17_C11_N5_O9_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 24 12704 0 0 A/ADI.sdf 0.688 0.800 0.741 22 25 45.000 H15_C10_N5_O8_P2 --CCCNOC-CCCC-NN---COPOPOOOOO 25 6122 0 0 5/50T.sdf 0.676 0.781 0.755 23 28 38.000 H17_C10_N5_O11_P_V --CCCNOC-CCCCONNO--COPO-OOOOO 26 10112 0 0 8/8C6.sdf 0.676 0.839 0.750 23 28 37.000 H16_C11_N5_O9_P2_CL --CCCNOC-CCCCONNO--COP-POOOOO 27 16075 0 0 C/CZC.sdf 0.676 0.781 0.755 23 28 36.000 H14_C10_N4_O12_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 28 20204 0 0 G/GDP.sdf 0.676 0.839 0.803 23 28 36.000 H15_C10_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 29 29327 0 0 N/NYZ.sdf 0.676 0.839 0.765 23 28 38.000 H17_C11_N5_O10_P2 --CCCNOC-CCCCONNO--COP-POOOOO 30 29326 0 0 N/NYW.sdf 0.676 0.900 0.773 23 28 38.000 H18_C11_N6_O9_P2 --CCCNOC-CCCCONNO--COP-POOOOO 31 37032 0 0 U/U3J.sdf 0.676 0.781 0.755 23 28 36.000 H14_C10_N4_O12_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 32 9061 0 0 7/7DT.sdf 0.667 0.818 0.771 24 31 34.000 H17_C11_N4_O13_P3 --CCCNOCCCCCCONNO--COPOP-OOOO 33 25079 0 0 K/KG4.sdf 0.667 0.833 0.766 22 26 35.000 H14_C11_N5_O9_P --CCCNOC-CCCCONNO--COPO--OOOO 34 2729 0 0 2/2A5.sdf 0.657 0.871 0.793 23 29 22.000 H19_C12_N5_O10_P2 --CCCNOC-CCCC-NNO--COPOPOOOOO 35 10404 0 0 8/8NK.sdf 0.657 0.871 0.806 23 29 37.000 H18_C11_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 36 20037 0 0 G/G8D.sdf 0.657 0.812 0.778 23 29 40.000 H15_C10_N5_O12_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 37 22994 0 0 I/IC5.sdf 0.657 0.871 0.806 23 29 37.000 H18_C11_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 38 27305 0 0 M/M7G.sdf 0.657 0.871 0.806 23 29 37.000 H19_C11_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 39 27492 0 0 M/MDG.sdf 0.657 0.871 0.806 23 29 37.000 H19_C11_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 40 29594 0 0 O/O02.sdf 0.657 0.871 0.754 23 29 41.000 H19_C11_N7_O9_P2 --CCCNOC-CCCCONNO--COP-POOOOO 41 16655 0 0 D/DGI.sdf 0.647 0.867 0.782 22 27 46.000 H15_C10_N5_O10_P2 --CCCNOC-CCCC-N-O--COPOPOOOOO 42 29026 0 0 N/NO7.sdf 0.639 0.788 0.743 23 30 31.000 H17_C13_N5_O10_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 43 15297 0 0 C/CDP.sdf 0.636 0.800 0.770 21 25 39.000 H15_C9_N3_O11_P2 --C-C-OCCC-CCO-NO--COPOPOOOOO 44 15287 0 0 C/CDF.sdf 0.636 0.800 0.770 21 25 39.000 H15_C9_N3_O11_P2 --C-C-OCCC-CCO-NO--COPOPOOOOO 45 37170 0 0 U/UDP.sdf 0.636 0.742 0.732 21 25 53.000 H14_C9_N2_O12_P2 -NCCC-OCC--CCO--O--COPOPOOOOO 46 10217 0 0 8/8GD.sdf 0.629 0.839 0.773 22 28 50.000 H15_C10_N5_O11_P2 --CCCNOC-CCCC-N-O--COPOPOOOOO 47 20520 0 0 G/GP2.sdf 0.629 0.839 0.763 22 28 40.000 H17_C11_N5_O10_P2 --CCCNOC-CCCCON-O--COP-POOOOO 48 20474 0 0 G/GNH.sdf 0.629 0.900 0.778 22 28 38.000 H16_C10_N6_O10_P2 --CCCNOC-CCCCON-O--COPOP-OOOO 49 20895 0 0 G/GZF.sdf 0.629 0.839 0.770 22 28 38.000 H15_C10_N5_O10_P2_S --CCCNOC-CCCCON-O--COPOP-OOOO 50 39158 0 0 V/VSN.sdf 0.629 0.839 0.770 22 28 38.000 H15_C10_N5_O10_P2_S --CCCNOC-CCCCON-O--COPOP-OOOO 51 12290 0 0 A/A0P.sdf 0.622 0.765 0.745 23 31 34.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 52 12695 0 0 A/AD9.sdf 0.622 0.765 0.745 23 31 34.000 H16_C10_N5_O13_P2_V --CCCNOC-CCCCONNO--COPOP-OOOO 53 12676 0 0 A/ACP.sdf 0.622 0.818 0.752 23 31 34.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 54 12632 0 0 A/ABG.sdf 0.622 0.818 0.752 23 31 34.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 55 12819 0 0 A/AGS.sdf 0.622 0.765 0.748 23 31 34.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOP-OOOO 56 13256 0 0 A/ATS.sdf 0.622 0.818 0.745 23 31 34.000 H18_C11_N5_O12_P2_AS --CCCNOC-CCCCONNO--COPOP-OOOO 57 13045 0 0 A/ANP.sdf 0.622 0.765 0.745 23 31 34.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 58 13040 0 0 A/ANK.sdf 0.622 0.765 0.745 23 31 34.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 59 13245 0 0 A/ATG.sdf 0.622 0.765 0.748 23 31 34.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOP-OOOO 60 13253 0 0 A/ATP.sdf 0.622 0.765 0.752 23 31 34.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 61 21455 0 0 H/HEJ.sdf 0.622 0.765 0.752 23 31 34.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 62 27307 0 0 M/M7M.sdf 0.622 0.765 0.733 23 31 43.000 H23_C13_N5_O11_P2 --CCCNOC-CCCCON-O--COPOPOOOOO 63 31096 0 0 P/PAP.sdf 0.622 0.765 0.746 23 31 27.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCONN---COPOPOOOOO 64 34722 0 0 S/SAP.sdf 0.622 0.765 0.748 23 31 34.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOP-OOOO 65 6654 0 0 5/5GS.sdf 0.618 0.774 0.762 21 26 53.000 H16_C10_N2_O12_P2 -NCCC-OCC--CCO--O--COPOPOOOOO 66 8222 0 0 6/6R9.sdf 0.618 0.774 0.732 21 26 32.000 H16_C12_N5_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 67 9037 0 0 7/7D3.sdf 0.618 0.833 0.752 21 26 23.000 H15_C10_N5_O9_P2 ---CCNO--CCCCONN---COPOPOOOOO 68 15167 0 0 C/CA0.sdf 0.618 0.833 0.740 21 26 32.000 H15_C11_N6_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 69 20453 0 0 G/GMV.sdf 0.611 0.758 0.742 22 29 49.000 H17_C10_N5_O12_P_V --CCCNOC-CCCCON-O--COPO-OOOOO 70 17129 0 0 D/DUD.sdf 0.606 0.767 0.727 20 24 62.000 H14_C9_N2_O11_P2 -NCCC-OCC--CC---O--COPOPOOOOO 71 26688 0 0 L/LTP.sdf 0.606 0.828 0.761 20 24 48.000 H15_C9_N3_O10_P2 --C-C-OCCC-CC--NO--COPOPOOOOO 72 41477 0 0 Y/YYY.sdf 0.606 0.828 0.761 20 24 48.000 H15_C9_N3_O10_P2 --C-C-OCCC-CC--NO--COPOPOOOOO 73 13087 0 0 A/AOV.sdf 0.605 0.743 0.732 23 32 35.000 H17_C10_N5_O14_P2_V --CCCNOC-CCCCONNO--COPOP-OOOO 74 16074 0 0 C/CXC.sdf 0.605 0.794 0.754 23 32 43.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 75 21239 0 0 H/H6Y.sdf 0.605 0.743 0.740 23 32 38.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 76 21480 0 0 H/HFD.sdf 0.605 0.743 0.736 23 32 43.000 H15_C10_N5_O13_F_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 77 24145 0 0 J/JSQ.sdf 0.605 0.743 0.736 23 32 43.000 H15_C10_N5_O13_F_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 78 32681 0 0 Q/QBQ.sdf 0.605 0.794 0.765 23 32 45.000 H17_C11_N4_O14_P3 --CCCNOCCCCCCON-O--COPOP-OOOO 79 41117 0 0 X/X0F.sdf 0.605 0.743 0.750 23 32 43.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCONNO--COPOP-OOOO 80 11053 0 0 8/8EB.sdf 0.600 0.806 0.741 21 27 48.000 H15_C10_N5_O9_P2_SE --CCCNOC-CCCC-N-O--COPOPO-OOO 81 3970 0 0 3/3AT.sdf 0.595 0.788 0.733 22 30 46.000 H16_C10_N5_O12_P3 --CCCNOC-CCCCONN---COPOP-OOOO 82 7691 0 0 6/6AT.sdf 0.590 0.771 0.741 23 33 46.000 H18_C11_N5_O13_P3_S --CCCNOC-CCCCONNO--COPOP-OOOO 83 1141 0 0 0/0TL.sdf 0.588 0.800 0.736 20 25 19.000 H16_C11_N5_O8_P --CCCNOC-CCCCONNOC-COP---O-O- 84 36601 0 0 T/TYD.sdf 0.588 0.800 0.733 20 25 59.000 H16_C10_N2_O11_P2 -NCCC-OCC--CC---O--COPOPOOOOO 85 8318 0 0 6/6U4.sdf 0.579 0.765 0.731 22 31 53.000 H16_C10_N5_O13_P3 --CCCNOC-CCCC-NNO--COPOP-OOOO 86 13105 0 0 A/APC.sdf 0.579 0.818 0.745 22 31 35.000 H18_C11_N5_O12_P3 --CCCNOC-CCCCONNO--COP-P-OOOO 87 35912 0 0 T/T99.sdf 0.579 0.765 0.734 22 31 36.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOP--OOO 88 35953 0 0 T/TAT.sdf 0.579 0.765 0.734 22 31 36.000 H16_C10_N5_O12_P3_S --CCCNOC-CCCCONNO--COPOP--OOO 89 42169 0 0 Z/ZAN.sdf 0.579 0.765 0.736 22 31 35.000 H17_C10_N6_O12_P3 --CCCNOC-CCCCONNO--COP-P-OOOO 90 16567 0 0 D/DDY.sdf 0.576 0.793 0.730 19 23 58.000 H15_C9_N3_O9_P2 --C-C-OCCC-CC--N---COPOPOOOOO 91 19292 0 0 F/FMP.sdf 0.576 0.733 0.749 19 23 29.000 H14_C10_N5_O7_P C-C-CNOC-CCCCONNO--COP---O-O- 92 3309 0 0 2/2RW.sdf 0.575 0.800 0.741 23 34 32.000 H23_C15_N5_O12_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 93 12387 0 0 A/A3R.sdf 0.575 0.800 0.740 23 34 32.000 H24_C15_N6_O11_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 94 7892 0 0 6/6GS.sdf 0.571 0.774 0.733 20 26 54.000 H15_C10_N2_O11_F_P2 -NCCC-OCC--CC---O--COPOPOOOOO 95 23459 0 0 I/IF9.sdf 0.568 0.812 0.742 21 29 40.000 H16_C11_N5_O9_F_P2_S --CCCNOC-CCCC-N-O--COPOPO-OOO 96 1158 0 0 1/102.sdf 0.564 0.743 0.743 22 32 45.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOP-OOOO 97 11548 0 0 9/9GM.sdf 0.564 0.743 0.741 22 32 45.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 98 19900 0 0 G/G3D.sdf 0.564 0.743 0.736 22 32 38.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCON----COPOPOOOOO 99 20173 0 0 G/GCP.sdf 0.564 0.794 0.747 22 32 45.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 100 20669 0 0 G/GTN.sdf 0.564 0.743 0.741 22 32 45.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 101 20480 0 0 G/GNP.sdf 0.564 0.743 0.741 22 32 45.000 H17_C10_N6_O13_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 102 20635 0 0 G/GSP.sdf 0.564 0.743 0.743 22 32 45.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOP-OOOO 103 20671 0 0 G/GTP.sdf 0.564 0.743 0.747 22 32 45.000 H16_C10_N5_O14_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 104 20670 0 0 G/GTO.sdf 0.564 0.794 0.747 22 32 45.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 105 35706 0 0 S/S9F.sdf 0.564 0.743 0.732 22 32 47.000 H17_C10_N5_O14_P3 --CC-NOCCCCCCON-O--COPOP-OOOO 106 12323 0 0 A/A1R.sdf 0.561 0.778 0.731 23 35 32.000 H24_C15_N6_O12_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 107 13326 0 0 A/AVW.sdf 0.561 0.778 0.729 23 35 32.000 H22_C15_N5_O12_F_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 108 13324 0 0 A/AVU.sdf 0.561 0.778 0.729 23 35 32.000 H22_C15_N5_O12_F_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 109 33806 0 0 R/ROJ.sdf 0.561 0.778 0.729 23 35 32.000 H22_C15_N5_O12_P2_CL --CCCNOC-CCCCONNO--COPOP-OOOO 110 773 0 0 0/0RC.sdf 0.556 0.867 0.726 20 27 46.000 H20_C11_N4_O10_P2 --C-C-OCCC-CCO-NO--COPOP-OOOO 111 9547 0 0 7/7XL.sdf 0.556 0.806 0.736 20 27 46.000 H19_C11_N3_O11_P2 --C-C-OCCC-CCO-NO--COPOP-OOOO 112 10231 0 0 8/8GT.sdf 0.550 0.722 0.730 22 33 49.000 H16_C10_N5_O15_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 113 19962 0 0 G/G5J.sdf 0.550 0.771 0.739 22 33 45.000 H18_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 114 27599 0 0 M/MGT.sdf 0.550 0.771 0.751 22 33 46.000 H20_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 115 27595 0 0 M/MGP.sdf 0.550 0.771 0.751 22 33 46.000 H19_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 116 27594 0 0 M/MGO.sdf 0.550 0.824 0.783 22 33 56.000 H20_C12_N4_O14_P3 --CCC-OC-CCCCONNO--COPOP-OOOO 117 35702 0 0 S/SRC.sdf 0.550 0.771 0.751 22 33 46.000 H20_C11_N5_O14_P3 --CCCNOC-CCCCON-O--COPOP-OOOO 118 10986 0 0 8/875.sdf 0.548 0.757 0.728 23 36 32.000 H26_C15_N6_O13_P2 --CCCNOC-CCCCONNO--COPOP-OOOO 119 12505 0 0 A/A7E.sdf 0.543 0.742 0.737 19 25 43.000 H14_C12_N5_O7_P --C-CNOCCCCCCONNO--COP---O-O- 120 40433 0 0 X/XCS.sdf 0.543 0.742 0.737 19 25 57.000 H18_C14_N3_O7_P C-C-CNOCCCCCC-NNO--COP---O-O- 121 16665 0 0 D/DGT.sdf 0.538 0.765 0.729 21 31 55.000 H16_C10_N5_O13_P3 --CCCNOC-CCCC-N-O--COPOP-OOOO 122 20278 0 0 G/GGH.sdf 0.538 0.818 0.729 21 31 55.000 H18_C11_N5_O12_P3 --CCCNOC-CCCC-N-O--COPOP-OOOO 123 20295 0 0 G/GH3.sdf 0.538 0.765 0.738 21 31 57.000 H16_C10_N5_O13_P3 --CCCNOC-CCCCON----COPOP-OOOO 124 41247 0 0 Y/Y9Z.sdf 0.537 0.750 0.731 22 34 43.000 H22_C14_N6_O12_P2 --CCCNOC-CCCCON-O--COPOP-OOOO 125 40782 0 0 X/XNY.sdf 0.529 0.793 0.754 18 23 34.000 H15_C11_N4_O7_P --CCC-OC-CCCCONNO--COP---O-O- 126 31615 0 0 P/PQ1.sdf 0.528 0.897 0.746 19 26 55.000 H18_C12_N5_O8_P --CCCNOCCCCCCON-O--COP---O-O- 127 16824 0 0 D/DLL.sdf 0.525 0.694 0.730 21 32 30.000 H20_C18_N5_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 128 19882 0 0 G/G2P.sdf 0.525 0.794 0.741 21 32 46.000 H18_C11_N5_O13_P3 --CCCNOC-CCCCON-O--COP-P-OOOO 129 20116 0 0 G/GAV.sdf 0.525 0.743 0.736 21 32 47.000 H16_C10_N5_O13_P3_S --CCCNOC-CCCCON-O--COPOP--OOO 130 9680 0 0 7/7SN.sdf 0.514 0.867 0.734 19 27 58.000 H17_C12_N6_O8_P --CCCNOCCCCCCON-O--COP---O-O- 131 36414 0 0 T/TR5.sdf 0.514 0.750 0.733 19 27 57.000 H17_C13_N6_O7_P --CCCNOCCCCCCON-O--COP---O-O- 132 10813 0 0 8/85T.sdf 0.513 0.788 0.749 20 30 51.000 H15_C10_N4_O13_P3 --C-C-OCCC-CC--NO-NCOPOP-OOOO 133 21326 0 0 H/HAM.sdf 0.512 0.722 0.738 21 33 32.000 H21_C16_N8_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 134 40160 0 0 W/W0F.sdf 0.512 0.771 0.732 21 33 44.000 H18_C11_N5_O14_P3 --CCCNOC-CCCCON----COPOP-OOOO 135 1723 0 0 1/1GC.sdf 0.500 0.818 0.727 20 31 56.000 H18_C11_N5_O12_P3 --CCCNOC-CCCC-N-O--COP-P-OOOO 136 3092 0 0 2/2LA.sdf 0.500 0.862 0.740 18 25 65.000 H18_C12_N5_O7_P --CCCNOCCCCCC-N-O--COP---O-O- 137 5312 0 0 4/4DU.sdf 0.500 0.759 0.734 17 22 44.000 H15_C11_N4_O6_P --CCC-OC-CCCC-NNO--COP---O-O- 138 5851 0 0 4/4UU.sdf 0.500 0.703 0.733 21 34 30.000 H20_C19_N5_O9_P --CCCNOC-CCCCONNO--COPO--O-OO 139 18889 0 0 F/FA5.sdf 0.500 0.703 0.741 21 34 32.000 H23_C19_N6_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 140 28784 0 0 N/NG3.sdf 0.500 0.818 0.727 20 31 56.000 H17_C10_N6_O12_P3 --CCCNOC-CCCC-N----COPOP-OOOO 141 5852 0 0 4/4UV.sdf 0.488 0.730 0.727 21 35 30.000 H18_C19_N5_O10_P --CCCNOC-CCCCONNO--COPO--O-OO 142 8560 0 0 6/69X.sdf 0.488 0.730 0.736 21 35 32.000 H23_C19_N6_O9_P --CCCNOC-CCCCONNO--COPO--O-OO 143 41254 0 0 Y/YAP.sdf 0.488 0.730 0.736 21 35 32.000 H23_C19_N6_O9_P --CCCNOC-CCCCONNO--COPO--O-OO 144 17296 0 0 D/DZM.sdf 0.486 0.793 0.740 17 23 47.000 H17_C12_N4_O6_P --CCC-OC-CCCC-NNO--COP---O-O- 145 31610 0 0 P/PPW.sdf 0.486 0.733 0.726 17 23 54.000 H14_C10_N5_O7_P --C-CNOCCCCCC-N-O--COP---O-O- 146 19646 0 0 F/FYA.sdf 0.476 0.676 0.730 20 33 29.000 H25_C19_N6_O7_P --CCCNOC-CCCCONNO--COPO--O-O- 147 41118 0 0 X/X0O.sdf 0.475 0.735 0.731 19 30 34.000 H18_C10_N3_O14_P3 C-CC-NOC---CCO--O--COPOP-OOOO 148 34711 0 0 S/SAE.sdf 0.469 0.674 0.728 23 43 32.000 H25_C19_N7_O14_P2_SE --CCCNOC-CCCCONNO--COPOP-OOOO 149 36608 0 0 T/TYM.sdf 0.467 0.650 0.738 21 37 32.000 H24_C21_N7_O8_P --CCCNOC-CCCCONNO--COPO--O-OO 150 8059 0 0 6/6MI.sdf 0.447 0.833 0.730 17 26 60.000 H16_C12_N5_O8_P --CCCNOC-CCCC-N-O--COP---O-O- [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|26 20|27 23|28 21|29 24 2 |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|25 1|26 7|27 3|28 8|29 4 3 |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|26 23|28 39 4 |1 22|2 28|3 9|4 1|5 3|6 27|7 10|8 5|10 2|11 26|12 11|13 7|15 25|16 24|17 8|20 12|21 13|22 14|23 16|24 17|25 18|26 15|27 19|28 21|29 20 5 |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 2|26 6|27 3|28 7|29 4 6 |3 13|4 9|5 5|6 3|7 25|8 20|10 6|11 2|12 24|13 16|14 21|15 1|16 7|17 17|20 26|21 27|22 11|23 22|24 12|25 15|26 14|27 19|28 18|29 23 7 |3 14|4 9|5 5|6 3|7 26|8 17|10 6|11 2|12 25|13 21|14 18|15 1|16 7|17 22|20 27|21 28|22 12|23 23|24 13|25 16|26 15|27 20|28 19|29 24 8 |3 17|4 19|5 22|6 27|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|16 24|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4 9 |3 7|4 9|5 11|6 12|7 6|8 4|10 10|11 14|12 2|13 3|14 8|15 16|16 17|17 5|20 1|21 26|22 27|23 24|24 28|25 21|26 20|27 23|28 22|29 25 10 |3 1|4 10|5 7|6 12|7 24|8 3|10 9|11 2|12 6|13 4|14 18|15 11|16 13|17 21|20 8|21 25|22 26|23 22|24 27|25 17|26 16|27 20|28 19|29 23 11 |3 21|4 6|5 4|6 2|7 22|8 19|10 5|11 25|12 17|13 18|14 20|15 1|16 26|20 16|21 15|22 8|23 10|24 11|25 12|26 7|27 13|28 9|29 14 12 |3 16|4 18|5 20|6 25|7 12|8 15|10 21|11 24|12 11|13 13|15 23|16 22|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4 13 |3 17|4 19|5 21|6 23|7 12|8 15|10 28|11 24|12 11|13 13|14 16|15 27|16 29|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 14 |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|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4 15 |3 14|4 9|5 5|6 3|7 25|8 17|10 6|11 2|12 24|13 20|15 1|16 7|17 21|20 26|21 27|22 12|23 22|24 13|25 16|26 15|27 19|28 18|29 23 16 |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|24 1|25 2|26 6|27 3|28 7|29 4 17 |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 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13|21 14|22 15|23 18|25 9|26 16|27 19|28 17|29 20 26 |3 15|4 17|5 19|6 24|7 11|8 14|10 20|11 23|12 10|13 12|14 26|15 22|16 21|17 13|20 9|21 8|22 5|24 1|25 2|26 6|27 3|28 7|29 4 27 |3 4|4 10|5 3|6 12|7 18|8 5|10 9|11 1|12 7|13 6|14 16|15 11|17 17|20 8|21 19|22 27|23 21|24 28|25 24|26 22|27 25|28 23|29 26 28 |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 2|26 7|27 3|28 8|29 4 29 |3 20|4 1|5 2|6 26|7 15|8 18|10 3|11 25|12 14|13 16|14 19|15 24|16 23|17 17|20 13|21 12|22 8|24 4|25 5|26 9|27 6|28 10|29 7 30 |3 20|4 22|5 24|6 27|7 15|8 18|10 1|11 3|12 14|13 16|14 19|15 26|16 25|17 17|20 13|21 12|22 8|24 4|25 5|26 9|27 6|28 10|29 7 31 |3 12|4 2|5 9|6 3|7 25|8 13|10 4|11 7|12 15|13 14|14 19|15 1|17 22|20 16|21 26|22 27|23 23|24 28|25 18|26 17|27 21|28 20|29 24 32 |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|26 11|27 7|28 12|29 8 33 |3 15|4 21|5 19|6 22|7 16|8 13|10 25|11 23|12 10|13 11|14 14|15 24|16 26|17 12|20 9|21 8|22 2|23 4|26 1|27 6|28 3|29 7 34 |3 13|4 21|5 23|6 29|7 12|8 14|10 25|11 28|12 11|13 18|15 27|16 26|17 19|20 10|21 9|22 2|23 4|24 5|25 6|26 1|27 7|28 3|29 8 35 |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 5|22 1|23 4|24 6|25 7|26 2|27 8|28 3|29 9 36 |3 17|4 19|5 28|6 22|7 12|8 15|10 26|11 23|12 11|13 13|14 16|15 25|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 37 |3 12|4 8|5 6|6 9|7 13|8 14|10 7|11 4|12 18|13 16|14 15|15 2|17 17|20 19|21 20|22 21|23 24|24 25|25 26|26 22|27 27|28 23|29 28 38 |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 5|22 1|23 4|24 6|25 7|26 2|27 8|28 3|29 9 39 |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 9|22 6|23 5|24 1|25 2|26 7|27 3|28 8|29 4 40 |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|24 1|25 2|26 6|27 3|28 7|29 4 41 |3 16|4 18|5 20|6 22|7 12|8 15|10 26|11 23|12 11|13 13|15 25|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 42 |3 10|4 9|5 1|6 16|7 19|8 13|10 6|11 7|12 11|13 12|14 28|15 15|17 27|20 2|21 20|22 29|23 23|24 30|25 24|26 21|27 25|28 22|29 26 43 |3 17|5 24|7 12|8 15|9 25|10 22|12 11|13 13|14 16|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 44 |3 17|5 25|7 12|8 15|9 24|10 22|12 11|13 13|14 16|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 45 |2 3|3 9|4 6|5 4|7 14|8 10|9 5|12 13|13 12|14 11|17 15|20 16|21 17|22 18|23 21|24 22|25 23|26 19|27 24|28 20|29 25 46 |3 15|4 10|5 6|6 4|7 26|8 18|10 7|11 2|12 25|13 21|15 1|17 22|20 27|21 28|22 13|23 23|24 14|25 17|26 16|27 20|28 19|29 24 47 |3 12|4 11|5 3|6 6|7 17|8 13|10 2|11 7|12 18|13 15|14 14|15 8|17 16|20 19|21 20|22 21|24 25|25 26|26 22|27 27|28 23|29 28 48 |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 2|26 7|27 3|28 8|29 4 49 |3 15|4 17|5 19|6 25|7 14|8 27|10 20|11 23|12 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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 10|27 6|28 11|29 7 58 |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 15|27 16|28 20|29 21 59 |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 10|27 6|28 11|29 7 60 |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 10|27 6|28 11|29 7 61 |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|26 17|27 21|28 18|29 22 62 |3 20|4 12|5 10|6 17|7 21|8 27|10 9|11 16|12 22|13 28|14 30|15 8|17 31|20 23|21 24|22 14|23 7|24 3|25 1|26 13|27 2|28 15|29 4 63 |3 21|4 23|5 25|6 30|7 12|8 19|10 26|11 29|12 11|13 13|14 20|15 28|16 27|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4 64 |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 10|27 6|28 11|29 7 65 |2 4|3 26|4 6|5 3|7 25|8 22|9 2|12 19|13 20|14 24|17 21|20 18|21 17|22 14|23 13|24 10|25 9|26 15|27 11|28 16|29 12 66 |3 7|4 8|5 9|6 15|7 23|8 6|10 12|11 11|12 4|13 5|14 24|15 16|16 17|17 25|20 3|21 22|22 26|23 19|26 20|28 21|29 18 67 |4 9|5 4|6 2|7 14|10 5|11 1|12 13|13 12|14 26|15 6|16 7|20 15|21 16|22 17|23 20|24 21|25 22|26 18|27 23|28 19|29 24 68 |3 13|4 9|5 5|6 3|7 24|8 16|10 6|11 2|12 23|13 20|14 17|15 1|16 7|17 21|20 25|21 26|22 11|23 22|26 14|28 18|29 15 69 |3 18|4 20|5 22|6 28|7 13|8 16|10 23|11 26|12 12|13 14|14 17|15 25|17 15|20 11|21 10|22 6|23 9|25 3|26 7|27 4|28 8|29 5 70 |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 22|26 18|27 23|28 19|29 24 71 |3 16|5 21|7 12|8 15|9 20|10 22|12 11|13 13|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 72 |3 16|5 23|7 12|8 15|9 24|10 21|12 11|13 13|16 22|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4 73 |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|26 6|27 2|28 7|29 3 74 |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|26 21|27 22|28 24|29 25 75 |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|26 10|27 6|28 11|29 7 76 |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|26 1|27 6|28 3|29 7 77 |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|26 17|27 18|28 21|29 22 78 |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|26 1|27 11|28 28|29 13 79 |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|26 16|27 19|28 17|29 20 80 |3 15|4 17|5 19|6 24|7 11|8 14|10 20|11 22|12 10|13 12|15 21|17 13|20 9|21 8|22 6|23 5|24 2|25 1|27 3|28 7|29 4 81 |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|26 10|27 6|28 11|29 7 82 |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|26 11|27 7|28 12|29 8 83 |3 7|4 5|5 4|6 16|7 19|8 11|10 1|11 2|12 12|13 10|14 24|15 15|16 14|17 23|18 8|20 13|21 20|22 25|26 21|28 22 84 |2 20|3 16|4 25|5 21|7 12|8 15|9 23|12 11|13 13|17 14|20 10|21 9|22 1|23 4|24 5|25 6|26 2|27 7|28 3|29 8 85 |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|26 10|27 6|28 11|29 7 86 |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|26 10|27 6|28 11|29 7 87 |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|27 15|28 18|29 19 88 |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|27 16|28 20|29 21 89 |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|26 4|27 5|28 7|29 8 90 |3 19|5 5|7 16|8 18|9 21|10 1|12 15|13 17|16 22|20 14|21 13|22 3|23 10|24 2|25 7|26 11|27 8|28 12|29 9 91 |1 14|3 13|5 19|6 21|7 8|8 11|10 17|11 22|12 7|13 9|14 12|15 23|16 18|17 10|20 6|21 5|22 1|26 3|28 4 92 |3 11|4 9|5 5|6 3|7 16|8 12|10 6|11 2|12 17|13 14|14 13|15 1|16 7|17 15|20 18|21 19|22 20|23 23|24 24|26 21|27 25|28 22|29 26 93 |3 24|4 26|5 28|6 30|7 19|8 22|10 33|11 31|12 18|13 20|14 23|15 32|16 34|17 21|20 17|21 16|22 13|23 12|24 9|26 14|27 10|28 15|29 11 94 |2 2|3 8|4 12|5 3|7 13|8 6|9 4|12 16|13 14|17 15|20 17|21 18|22 19|23 22|24 23|25 24|26 20|27 25|28 21|29 26 95 |3 3|4 5|5 6|6 29|7 26|8 14|10 7|11 8|12 1|13 11|15 12|17 16|20 2|21 17|22 18|23 21|24 22|25 23|27 24|28 19|29 25 96 |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 11|27 7|28 12|29 8 97 |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 9|27 11|28 25|29 13 98 |3 17|4 19|5 21|6 27|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|20 10|21 9|22 5|23 6|24 1|25 2|26 7|27 3|28 8|29 4 99 |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 11|27 7|28 12|29 8 100 |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 10|27 7|28 11|29 8 101 |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 11|27 7|28 12|29 8 102 |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 10|27 7|28 11|29 8 103 |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 11|27 7|28 12|29 8 104 |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 11|27 7|28 12|29 8 105 |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|26 18|27 21|28 19|29 22 106 |3 11|4 9|5 5|6 3|7 16|8 12|10 6|11 2|12 17|13 14|14 13|15 1|16 7|17 15|20 18|21 19|22 20|23 23|24 24|26 21|27 25|28 22|29 26 107 |3 18|4 16|5 12|6 10|7 29|8 20|10 13|11 6|12 28|13 24|14 21|15 3|16 14|17 25|20 32|21 33|22 1|23 9|24 2|26 4|27 5|28 7|29 8 108 |3 13|4 9|5 5|6 3|7 29|8 17|10 6|11 2|12 28|13 23|14 18|15 1|16 7|17 24|20 32|21 33|22 11|23 25|24 12|26 14|27 15|28 19|29 20 109 |3 6|4 24|5 26|6 30|7 23|8 32|10 27|11 29|12 22|13 34|14 33|15 28|16 8|17 35|20 4|21 21|22 18|23 5|24 15|26 19|27 16|28 20|29 17 110 |3 19|5 22|7 18|8 16|9 21|10 23|12 13|13 14|14 17|16 24|17 15|20 12|21 11|22 8|23 7|24 2|26 9|27 1|28 10|29 3 111 |3 9|5 6|7 10|8 11|9 7|10 4|12 15|13 13|14 12|16 5|17 14|20 16|21 17|22 18|23 21|24 22|26 19|27 23|28 20|29 24 112 |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 11|27 7|28 12|29 8 113 |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|26 22|27 23|28 25|29 26 114 |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|26 11|27 7|28 12|29 8 115 |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|26 2|27 7|28 3|29 8 116 |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|26 11|27 7|28 12|29 8 117 |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|26 15|27 19|28 16|29 20 118 |3 12|4 14|5 16|6 21|7 7|8 10|10 17|11 20|12 6|13 8|14 11|15 19|16 18|17 9|20 5|21 4|22 1|23 36|24 33|26 2|27 34|28 3|29 35 119 |3 8|5 14|6 19|7 7|8 21|9 11|10 15|11 18|12 6|13 23|14 22|15 17|16 16|17 24|20 5|21 4|22 1|26 3|28 38 120 |1 19|3 15|5 9|6 16|7 14|8 22|9 17|10 7|11 4|12 13|13 23|15 6|16 8|17 24|20 12|21 11|22 1|26 10|28 25 121 |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|26 11|27 7|28 12|29 8 122 |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 8|27 12|28 9|29 13 123 |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|26 11|27 7|28 12|29 8 124 |3 18|4 15|5 12|6 10|7 32|8 21|10 2|11 6|12 25|13 23|14 8|15 1|17 11|20 27|21 14|22 4|23 17|24 5|26 28|27 24|28 30|29 26 125 |3 6|4 4|5 2|7 18|8 7|10 12|11 1|12 10|13 8|14 16|15 13|16 14|17 17|20 11|21 19|22 22|26 21|28 37 126 |3 8|4 19|5 17|6 11|7 7|8 22|9 18|10 15|11 12|12 6|13 24|14 23|15 14|17 25|20 5|21 4|22 1|26 3|28 26 127 |3 19|4 21|5 23|6 32|7 15|8 17|10 24|11 30|12 27|13 29|14 18|15 28|16 26|17 16|20 14|21 13|22 9|23 12|26 10|28 11|29 1 128 |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|26 11|27 7|28 12|29 8 129 |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|27 26|28 23|29 27 130 |3 10|4 6|5 8|6 1|7 21|8 11|9 4|10 5|11 7|12 13|13 12|14 19|15 9|17 20|20 14|21 22|22 26|26 25|28 43 131 |3 13|4 15|5 17|6 19|7 8|8 11|9 16|10 22|11 20|12 7|13 9|14 12|15 21|17 10|20 6|21 5|22 2|26 3|28 4 132 |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|26 2|27 5|28 3|29 16 133 |3 13|4 15|5 17|6 22|7 8|8 11|10 18|11 21|12 7|13 9|14 12|15 20|16 19|17 10|20 6|21 5|22 1|23 4|26 2|28 3|29 25 134 |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|26 25|27 28|28 26|29 29 135 |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|26 16|27 17|28 20|29 21 136 |3 13|4 11|5 7|6 5|7 22|8 17|9 10|10 8|11 3|12 21|13 19|15 2|17 20|20 23|21 24|22 1|26 18|28 40 137 |3 10|4 21|5 19|7 11|8 9|10 17|11 15|12 6|13 7|15 16|16 18|17 8|20 5|21 4|22 2|26 3|28 22 138 |3 25|4 29|5 31|6 28|7 24|8 22|10 32|11 1|12 19|13 20|14 23|15 33|16 34|17 21|20 18|21 17|22 14|23 13|26 15|28 16|29 2 139 |3 24|4 26|5 28|6 33|7 19|8 22|10 29|11 32|12 18|13 20|14 23|15 31|16 30|17 21|20 17|21 16|22 12|23 15|26 13|28 14|29 2 140 |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|26 19|27 20|28 22|29 23 141 |3 21|4 27|5 29|6 35|7 20|8 22|10 31|11 34|12 19|13 24|14 23|15 33|16 32|17 25|20 18|21 17|22 2|23 4|26 1|28 3|29 16 142 |3 12|4 15|5 16|6 25|7 32|8 13|10 17|11 18|12 11|13 14|14 33|15 24|16 23|17 34|20 10|21 31|22 35|23 28|26 29|28 30|29 27 143 |3 20|4 13|5 9|6 7|7 29|8 22|10 10|11 6|12 28|13 25|14 23|15 5|16 11|17 26|20 30|21 31|22 4|23 27|26 21|28 24|29 3 144 |3 12|4 10|5 6|7 20|8 14|10 7|11 3|12 19|13 16|15 2|16 8|17 17|20 21|21 22|22 1|26 15|28 23 145 |3 20|5 13|6 7|7 19|8 16|9 15|10 11|11 8|12 18|13 21|15 10|17 22|20 17|21 4|22 1|26 3|28 23 146 |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|26 12|28 13 147 |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|26 14|27 17|28 15|29 18 148 |3 12|4 14|5 16|6 21|7 7|8 10|10 17|11 20|12 6|13 8|14 11|15 19|16 18|17 9|20 5|21 4|22 1|23 23|24 24|26 2|27 25|28 3|29 26 149 |3 8|4 18|5 16|6 11|7 7|8 19|10 14|11 12|12 6|13 21|14 20|15 13|16 15|17 22|20 5|21 4|22 1|23 37|26 2|28 3|29 36 150 |3 24|4 7|5 11|6 13|7 23|8 20|10 17|11 14|12 22|13 25|15 16|17 26|20 21|21 5|22 1|26 3|28 4 [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 28 +3.00111 -0.000000 -0.000000 +1.000000 -0.158663 -1.10383 +0.31669 +0.00000 2 25 +0.72324 +0.999921 +0.012563 +0.000000 +3.141593 -0.08015 +0.24428 +0.00000 3 24 +0.78507 +0.000000 +0.000000 +1.000000 +0.009095 +1.27601 -0.10867 +0.00000 4 25 +1.99637 +0.999713 -0.023939 +0.000000 +3.141593 -0.03696 -0.07726 +0.00000 5 24 +0.73074 +0.999943 +0.010722 +0.000000 +3.141593 -0.09846 +0.23226 +0.00000 6 24 +0.73074 +0.999943 +0.010721 +0.000000 +3.141593 -0.09847 +0.23226 +0.00000 7 24 +0.73073 +0.999992 +0.003898 +0.000000 +3.141593 -0.00407 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