#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/D08897.sdf -osc ./DKCOMBU_PDBLIG_20240306//D08897 #DATE_START Mar 10,2024 3:20:38 #DATE_END Mar 10,2024 3:20:48 #COMP_TIME_PROGRESS 0.208344 seconds #COMP_TIME 10.217673 seconds #QUERY_FILENAME ./SDF_2D/D08897.sdf #QUERY_NAME D08897 #QUERY_FILETYPE S #QUERY_MOLFORMULA C21_O6_CL #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_20240306.des #NMOL_IN_LIBRARY 42858 #NMOL_SELECTED_BY_DESCRIPTORS 35665 #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]:CCCCCCCCCCCCCcOCCCOCCCCOOOCO # [ring_for_query]:aaaaaa bbbbbb cccccc # [atom_number_for_query]: 1111111111222222222 # :1234567890123456789012345678 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :---------------------------- 1 27063 0 0 L/LE6.sdf 1.000 1.000 1.000 28 28 0.000 H25_C21_O6_CL CCCCCCCCCCCCCcOCCCOCCCCOOOCO 2 27065 0 0 L/LFL.sdf 0.867 0.931 0.921 26 28 2.000 H25_C21_O5_S_CL CCCCCCCCCCCCCcOCCCOCCCCOOO-- 3 33909 0 0 R/RT2.sdf 0.806 0.867 0.857 25 28 48.000 H26_C22_O6 CCCCCCCCCCCCC---CCOCCCCOOOCO 4 9629 0 0 7/7R3.sdf 0.788 0.788 0.868 26 31 6.000 H27_C23_O7_CL CCCCCCCCCCCCCcO--COCCCCOOOCO 5 28550 0 0 N/N87.sdf 0.688 0.742 0.765 22 26 52.000 H18_C20_O6 CCCCCCCCCCCCC----C-CCCCO-OCO 6 23293 0 0 I/IE3.sdf 0.676 0.771 0.744 25 34 73.000 H28_C23_O10_S -CCCCCCCCCCCC-OC-COCCCCOOOCO 7 34496 0 0 S/S06.sdf 0.656 0.767 0.754 21 25 67.000 H21_C18_N_O6 C--CCC-CCCCCC----COCCCCOOOCO 8 25801 0 0 K/KZ3.sdf 0.639 0.735 0.777 23 31 52.000 H26_C24_N_O5_F -CCCCCCCCCCCC----COCCCCOOOCO 9 27042 0 0 L/L3R.sdf 0.639 0.788 0.801 23 31 24.000 H25_C24_O5_F_S CCCCCCCC-CCCC----COCCCCOOOCO 10 35447 0 0 S/SBQ.sdf 0.629 0.900 0.835 22 29 59.000 H21_C20_O8_CL --CCC--CCCCCCc--CCOCCCCOOOCO 11 4717 0 0 3/3X8.sdf 0.625 0.857 0.794 20 24 38.000 H20_C18_O6 -CCC---CCCCCC----COCCCCOOOCO 12 15951 0 0 C/CWK.sdf 0.618 0.897 0.816 21 27 38.000 H18_C19_N_O6_CL -CC-C--CCCCCCc---COCCCCOOOCO 13 9370 0 0 7/7O0.sdf 0.606 0.828 0.786 20 25 52.000 H18_C22_O3 CCCCCCCCCCCCC----C-CCCCO--C- 14 42242 0 0 Z/ZH1.sdf 0.600 0.867 0.814 21 28 62.000 H22_C20_O8 --CCC--CCCCCC---CCOCCCCOOOCO 15 7089 0 0 5/5US.sdf 0.583 0.900 0.819 21 29 60.000 H25_C21_N_O7 --CCC--CCCCCC---CCOCCCCOOOCO 16 15964 0 0 C/CWX.sdf 0.583 0.781 0.764 21 29 40.000 H23_C19_N_O8_S -CCC---CCCCCC---CCOCCCCOOOCO 17 18707 0 0 F/F45.sdf 0.576 0.793 0.751 19 24 56.000 H12_C18_N_O4_F CCCCC-CCCCCCC----C-CCCC-OO-- 18 40062 0 0 W/WKI.sdf 0.576 0.793 0.744 19 24 86.000 H15_C20_O3_CL CCCCCC-CCCCCCc---C-CCCC---C- 19 10499 0 0 8/8QK.sdf 0.571 0.774 0.752 20 27 59.000 H13_C20_N_O4_CL2 CCCCCCC-CCCCC-OC-C-CCCC--O-- 20 23998 0 0 J/JN2.sdf 0.571 0.833 0.798 20 27 34.000 H20_C19_N_O6_F --CCC--CCCCCC----COCCCCOOOCO 21 24982 0 0 K/KC5.sdf 0.571 0.774 0.752 20 27 59.000 H15_C20_N_O4_CL2 CCCCCCC-CCCCC-OC-C-CCCC--O-- 22 40196 0 0 W/WIP.sdf 0.571 0.833 0.747 20 27 66.000 H16_C21_O6 CCCCCC-CCCCCC----C-CCCC--OCO 23 25773 0 0 K/KW2.sdf 0.568 0.758 0.740 21 30 116.000 H34_C24_N2_O4 -CCCCCC-CCCCC--C-COCCCCOOO-- 24 28251 0 0 M/MJO.sdf 0.559 0.828 0.783 19 25 45.000 H21_C19_N_O5 --CCC--CCCCCC----COCCCCOOOC- 25 23294 0 0 I/IEC.sdf 0.556 0.931 0.811 20 28 54.000 H24_C21_O6_S CCCCCCCCCCCCC-OC----CCC-OO-- 26 17916 0 0 E/EJK.sdf 0.553 0.788 0.741 21 31 76.000 H14_C19_N_O6_F4_CL -CC-C--CCCCCCc---COCCCCOOOCO 27 1357 0 0 1/15X.sdf 0.541 0.781 0.765 20 29 66.000 H18_C21_N3_O4_F CCCCCCCCCCCCC--C-C-CCCC----O 28 17918 0 0 E/EJN.sdf 0.541 0.781 0.743 20 29 66.000 H15_C18_O6_F5 -CCC---CCCCCC----COCCCCOOOCO 29 36744 0 0 T/TU2.sdf 0.541 0.781 0.756 20 29 73.000 H20_C22_N_O5_F CCCCC-CCCCCCC-OC-C-CCCC--O-- 30 40282 0 0 X/X28.sdf 0.528 0.774 0.740 19 27 66.000 H21_C23_N_O3 CCCCCCCCCCCCC----C-CCCC---C- 31 7071 0 0 5/5U7.sdf 0.525 0.794 0.766 21 33 69.000 H28_C23_N2_O8 --CCC--CCCCCC---CCOCCCCOOOCO 32 904 0 0 0/0VJ.sdf 0.515 0.786 0.768 17 22 57.000 H14_C18_O4 CCCCCCCCCCCCC-OC-C----C----- 33 22385 0 0 I/I5W.sdf 0.514 0.828 0.762 18 25 68.000 H18_C22_O3 CCCCCC--CCCCC----C-CCCCO--C- 34 34984 0 0 S/SJZ.sdf 0.514 0.828 0.765 18 25 70.000 H18_C22_O3 CCCCCC--CCCCC----C-CCCCO--C- 35 9264 0 0 7/7KP.sdf 0.514 0.867 0.790 19 28 43.000 H22_C20_O8 -CCCCCC--C-C-----COCCCCOOOCO 36 12860 0 0 A/AI1.sdf 0.514 0.867 0.756 19 28 51.000 H23_C20_N_O7 -CCCCCC---CC-----COCCCCOOOCO 37 19862 0 0 G/G24.sdf 0.514 0.806 0.775 19 28 70.000 H24_C24_O4 CCCCCCCCCCCCC-OCC---CCC----- 38 24347 0 0 J/JHE.sdf 0.513 0.686 0.742 20 31 70.000 H18_C24_N_O3_F3 CCCCCC-CCCCCC-OC-C-CCCC--O-- 39 17207 0 0 D/DX0.sdf 0.512 0.771 0.740 21 34 94.000 H40_C26_O8 -CC-CC-CCCCCC----COCCCCOOOCO 40 10497 0 0 8/8QH.sdf 0.500 0.742 0.741 18 26 59.000 H15_C20_N_O3_CL2 CCCCCCC-CCCCC----C-CCCC--O-- 41 10332 0 0 8/8L8.sdf 0.500 0.929 0.791 18 26 22.000 H24_C21_O5 ------CCCCCCC----COCCCCOOOCO 42 17467 0 0 E/E3G.sdf 0.500 0.714 0.744 20 32 82.000 H30_C24_O8 -CCC---CCCCCC----COCCCCOOOCO 43 20910 0 0 G/GFU.sdf 0.500 0.862 0.768 18 26 63.000 H24_C20_O6 C--CCCCCCCCCC--C-C-CCCC-O--- 44 20909 0 0 G/GFR.sdf 0.500 0.862 0.768 18 26 63.000 H24_C20_O6 C--CCCCCCCCCC--C-C-CCCC-O--- 45 33346 0 0 R/R3X.sdf 0.500 0.839 0.772 19 29 51.000 H20_C20_O9 -CCCCCC--C-C-----COCCCCOOOCO 46 37940 0 0 U/U38.sdf 0.500 0.714 0.743 20 32 84.000 H32_C24_O8 --CCC--CCCCCC----COCCCCOOOCO 47 38725 0 0 V/VE7.sdf 0.500 0.781 0.738 19 29 67.000 H20_C24_O5 CCCCCC-CCCCCC-OC-C-CCCC----- 48 42846 0 0 Z/ZFW.sdf 0.500 0.737 0.738 22 38 71.000 H34_C25_N5_O7_CL ----CC-CCCCCC-OCCCOCCCCOOOCO 49 7499 0 0 6/64N.sdf 0.487 0.812 0.738 19 30 78.000 H18_C22_N2_O4_CL2 CCCCCC-CCCCCC--CCC-CCCC----- 50 14575 0 0 B/BTG.sdf 0.487 0.871 0.757 19 30 50.000 H23_C21_N_O8 --CCC--CCCCCC----COCCCC-OOCO 51 19669 0 0 F/FYZ.sdf 0.486 0.964 0.792 18 27 18.000 H22_C21_O6 ------CCCCCCC----COCCCCOOOCO 52 23645 0 0 J/J7B.sdf 0.486 0.774 0.739 18 27 78.000 H20_C22_N2_O3 CCCCCC-CCCCCC----C-CCCC---C- 53 8196 0 0 6/6QJ.sdf 0.486 0.793 0.768 17 24 55.000 H14_C19_N_O3_F CCCCC-CCCCCCC----C-C--C--OC- 54 40184 0 0 W/WU0.sdf 0.486 0.793 0.739 17 24 69.000 H14_C20_O4 CCCCCC--CCCCC----C-CCCC----O 55 42084 0 0 Z/Z47.sdf 0.486 0.857 0.746 17 24 29.000 H24_C19_O5 -------CCCCCC----COCCCCOOOCO 56 2609 0 0 2/26Q.sdf 0.474 0.867 0.760 18 28 16.000 H23_C21_N_O6 ------CCCCCCC----COCCCCOOOCO 57 30953 0 0 P/P5G.sdf 0.472 0.828 0.739 17 25 59.000 H24_C20_O5 ---CCCCCCCCCC--C-C-CCCC-O--- 58 14876 0 0 C/C17.sdf 0.471 0.786 0.741 16 22 42.000 H11_C17_O4_CL C----CCCCCCCC----C-CCC---OCO 59 24005 0 0 J/JNB.sdf 0.459 0.800 0.756 17 26 30.000 H21_C19_N_O6 ---CC--CC--CC----COCCCCOOOCO 60 27406 0 0 M/MAX.sdf 0.459 0.862 0.757 17 26 60.000 H22_C20_O6 ---CCCCCCCCCC--C-C-CCCC-O--- 61 31268 0 0 P/PFI.sdf 0.459 0.862 0.759 17 26 73.000 H27_C21_O4_F CCC---CCCCCCC-OCCC---CCO---- 62 38409 0 0 V/VNY.sdf 0.459 0.929 0.798 17 26 30.000 H24_C21_O5 ---CC--CC--CC----COCCCCOOOCO 63 17297 0 0 D/DZN.sdf 0.450 0.706 0.744 18 30 46.000 H20_C21_O9 -CCC---C--CCC----COCCCCOOOCO 64 39109 0 0 V/V8R.sdf 0.450 0.758 0.744 18 30 49.000 H22_C22_N2_O6 -----CCCCCCCC----C-CCCCOOOCO 65 41853 0 0 Y/YJN.sdf 0.447 0.833 0.747 17 27 47.000 H16_C21_N2_O4 ------CCCCCCC---CCOCCCCO-OC- 66 41809 0 0 Y/YN9.sdf 0.447 0.833 0.755 17 27 86.000 H21_C23_O3_F -CC-CC-CCCCCC--CCC-CCCC----- 67 16262 0 0 D/D4O.sdf 0.441 0.750 0.749 15 21 53.000 H22_C17_O4 C---CCCCCCCCC----C--CC-O-O-- 68 16287 0 0 D/D5F.sdf 0.441 0.750 0.749 15 21 53.000 H20_C17_O4 C---CCCCCCCCC----C--CC-O-O-- 69 4727 0 0 3/3XJ.sdf 0.439 0.844 0.777 18 31 50.000 H20_C20_N_O9_CL ---C-C-C--CC-c--CCOCCCCOOOCO 70 2605 0 0 2/26M.sdf 0.436 0.867 0.760 17 28 14.000 H23_C20_N_O7 -------CCCCCC----COCCCCOOOCO 71 38272 0 0 V/VC5.sdf 0.436 0.867 0.776 17 28 55.000 H21_C23_O4_CL ---CCCCCCCCCC------CC-C-OOCO 72 8207 0 0 6/6QU.sdf 0.432 0.767 0.746 16 25 66.000 H11_C18_N_O4_F2 -CCC---CCCCCC----C-CCCCO-O-- 73 42460 0 0 Z/ZZH.sdf 0.432 0.828 0.757 16 25 57.000 H20_C22_O3 CCCCCCCCCCCCC-OCC----------- 74 23385 0 0 I/IKQ.sdf 0.429 0.786 0.773 15 22 59.000 H22_C19_O3 ---CC--CCCCCC----CO-CCC--O-O 75 28874 0 0 N/NIU.sdf 0.429 0.786 0.762 15 22 77.000 H22_C19_O3 C---CCCCCCCCC----C-CCCC----- 76 3408 0 0 2/2UT.sdf 0.425 0.781 0.740 17 29 34.000 H22_C22_N2_O5 CC--CCCCCCCCC-OCCC----C--O-- 77 10716 0 0 8/8XS.sdf 0.425 0.781 0.741 17 29 78.000 H16_C23_N_O4_F -CC-CC-CCCCCC----C-CCCC---CO 78 33885 0 0 R/RS4.sdf 0.425 0.839 0.739 17 29 107.000 H20_C22_N2_O5 C--CCC-CCCCCC----C--CCC-OOC- 79 38268 0 0 V/VC1.sdf 0.425 0.839 0.773 17 29 47.000 H20_C23_O4_F_CL ---CCCCCCCCCC------CC-C-OOCO 80 21930 0 0 H/HU7.sdf 0.422 0.778 0.741 19 36 49.000 H24_C23_N3_O9_CL ---CC--C--CCC-OC-COCCCCOOOCO 81 14475 0 0 B/BQF.sdf 0.421 0.800 0.743 16 26 87.000 H15_C20_N_O5 -CCC-CCCCCCCC----C-CCCC----- 82 26164 0 0 L/LBU.sdf 0.421 0.862 0.755 16 26 74.000 H16_C19_O7 CCC---CCCCCCC----C-CCCC-O--- 83 40416 0 0 X/XBU.sdf 0.421 0.862 0.755 16 26 74.000 H16_C19_O7 CCC---CCCCCCC----C-CCCC-O--- 84 4732 0 0 3/3XO.sdf 0.419 0.743 0.747 18 33 53.000 H26_C21_N3_O8_CL ---C-C-C-CCC-c---COCCCCOOOCO 85 37238 0 0 U/UIN.sdf 0.417 0.821 0.782 15 23 85.000 H24_C20_O3 CC--CCCCCCCCC------CCCC----- 86 40084 0 0 W/WNR.sdf 0.417 0.759 0.739 15 23 62.000 H16_C20_O3 ---CC--CCCCCC----C-CCCC---CO 87 14292 0 0 B/BKW.sdf 0.410 0.833 0.750 16 27 50.000 H18_C21_O5_S C---CC-CCCCCC-OC----CC-O--CO 88 22387 0 0 I/I66.sdf 0.410 0.833 0.770 16 27 101.000 H23_C22_N_O4 CCCCCC-CCCCCC------CCCC----- 89 3460 0 0 2/2WB.sdf 0.405 0.793 0.741 15 24 81.000 H13_C18_N_O5 C--CCC-CCCCCC----C---CC---CO 90 6942 0 0 5/5Q6.sdf 0.405 0.793 0.761 15 24 54.000 H12_C18_N_O4_F CCCCC---CCCCC-------CCC-OO-- 91 3668 0 0 3/31T.sdf 0.400 0.750 0.762 16 28 64.000 H16_C21_N2_O5 CCCCCC-CCCCCC-------CCC-O--- 92 7225 0 0 5/5IB.sdf 0.400 0.806 0.763 16 28 73.000 H16_C21_N2_O5 CCCCCCC-CCCC--OC-C---CC----- 93 23633 0 0 J/J6T.sdf 0.400 0.806 0.742 16 28 60.000 H23_C23_N_O4 CCCCCCC---CCC----C--CCC---CO 94 26592 0 0 L/LPW.sdf 0.400 0.806 0.739 16 28 52.000 H19_C21_N_O5_S C---CC-CCCCCC-OC----CC-O--CO 95 38271 0 0 V/VC4.sdf 0.400 0.867 0.738 16 28 46.000 H20_C22_N_O4_CL --CCC-CCCCCCC----C-CCCC--O-- 96 9962 0 0 8/85Z.sdf 0.395 0.818 0.750 17 32 66.000 H19_C26_O5_F C-CCCCCCCCCCC--CCC----CO---- 97 24067 0 0 J/JPN.sdf 0.395 0.767 0.763 15 25 84.000 H18_C21_O2_CL2 CCCCCC-CCCCCCc-CC----------- 98 25764 0 0 K/KLX.sdf 0.395 0.767 0.738 15 25 62.000 H21_C20_O4_CL CCCCCC-CCCCCC-------CCC----- 99 14293 0 0 B/BKY.sdf 0.390 0.781 0.744 16 29 50.000 H16_C24_O5 CC---CCCCCCCC------CCCCOO--- 100 33362 0 0 R/R4G.sdf 0.390 0.839 0.764 16 29 36.000 H20_C20_O9 -CCC------CC-----COCCCCOOOCO 101 7962 0 0 6/6JP.sdf 0.389 0.786 0.738 14 22 41.000 H14_C16_O6 C-C--C-CCCCCC-OC-C----CO---- 102 21940 0 0 H/HUL.sdf 0.389 0.786 0.741 14 22 48.000 H12_C16_O6 CCCCCC-----------COCCCC--O-O 103 23665 0 0 J/J8D.sdf 0.389 0.786 0.738 14 22 37.000 H12_C16_O6 CCCCCC-----------COCCCC--O-O 104 24599 0 0 J/JXY.sdf 0.389 0.786 0.748 14 22 49.000 H16_C17_O5 CCCCCC-----------COC-CC-OO-O 105 16289 0 0 D/D5H.sdf 0.385 0.862 0.752 15 26 65.000 H18_C20_N_O4_F C---CC-CCCCCC------CCC-O--CO 106 16832 0 0 D/DLW.sdf 0.385 0.800 0.755 15 26 64.000 H23_C22_N_O3 C---CCC--CCCC-OCCC--CCC----- 107 32678 0 0 Q/QZZ.sdf 0.385 0.800 0.747 15 26 65.000 H14_C20_N2_O4 C-C-C--CCCCCC-OC-C-C------CO 108 39071 0 0 V/VIY.sdf 0.385 0.800 0.738 15 26 64.000 H20_C20_N_O4_CL CCCCCC-CCCCCC-------CCC----- 109 5263 0 0 4/4CD.sdf 0.378 0.759 0.755 14 23 44.000 H18_C18_N_O3_CL -CCCC--C---CC----C-CCCCOO--- 110 22252 0 0 H/HZS.sdf 0.378 0.821 0.742 14 23 73.000 H24_C19_O4 -CC---CCCCCCC----C-CCCC----- 111 33989 0 0 R/RWF.sdf 0.378 0.821 0.739 14 23 68.000 H16_C19_O4 CC-CCCCCCCCCC----C----C----- 112 35335 0 0 S/SWF.sdf 0.378 0.821 0.739 14 23 68.000 H16_C19_O4 CC-CCCCCCCCCC----C----C----- 113 36969 0 0 U/U03.sdf 0.378 0.821 0.746 14 23 51.000 H18_C19_O4 CC--CCCCCCCCC----C----C---C- 114 39531 0 0 W/WRS.sdf 0.378 0.821 0.739 14 23 68.000 H18_C19_O4 CC-CCCCCCCCCC----C----C----- 115 39530 0 0 W/WRR.sdf 0.378 0.821 0.739 14 23 68.000 H18_C19_O4 CC-CCCCCCCCCC----C----C----- 116 17112 0 0 D/DTX.sdf 0.375 0.719 0.747 15 27 88.000 H34_C23_O4 CCC-CC-CCCCCC----C---CC--O-- 117 2194 0 0 1/1W3.sdf 0.368 0.793 0.744 14 24 49.000 H18_C20_O4 C----CCCCCCCC----CO--CC--O-- 118 19162 0 0 F/FIJ.sdf 0.368 0.793 0.755 14 24 79.000 H18_C18_O4_CL2 CCCCC--C----C----C-CCCCOO--- 119 24063 0 0 J/JPJ.sdf 0.368 0.733 0.753 14 24 39.000 H16_C20_O2_CL2 CCCCCC-CCCCCCc-C------------ 120 26622 0 0 L/LRG.sdf 0.368 0.793 0.750 14 24 74.000 H18_C21_O3 CCCC-C-CCCCCC-OCC----------- 121 7104 0 0 5/5V8.sdf 0.366 0.750 0.738 15 28 59.000 H24_C22_N2_O4 -CCCCCC-CCCCC----CO--CC----- 122 13486 0 0 A/AJ9.sdf 0.366 0.750 0.746 15 28 46.000 H27_C24_N_O3 C----CCCCC-CC--C-C-CCC---OC- 123 14610 0 0 B/BUF.sdf 0.366 0.697 0.739 15 28 76.000 H34_C24_O4 CC-CC--CCCCCC----C--CCC-O--- 124 23518 0 0 J/J24.sdf 0.366 0.806 0.756 15 28 92.000 H23_C22_N_O5 CCCCCC-CCCCCC------CC-C----- 125 33264 0 0 Q/Q30.sdf 0.366 0.750 0.746 15 28 98.000 H34_C23_O5 CCC-CC-CCCCCC----C---CC--O-- 126 15240 0 0 C/CC2.sdf 0.359 0.767 0.790 14 25 55.000 H18_C22_O3 C---CCCCCCCCC----C---CC---C- 127 16823 0 0 D/DLK.sdf 0.359 0.767 0.762 14 25 66.000 H21_C21_N_O3 C---CCC--CCCC-OC-C--CCC----- 128 22275 0 0 H/HWL.sdf 0.357 0.781 0.740 15 29 46.000 H25_C24_N_O4 CC----C-CCCCC----COCCCC--O-- 129 22329 0 0 I/I28.sdf 0.357 0.781 0.755 15 29 52.000 H27_C24_N_O4 -CCCCCC-CCCCC----CO--CC----- 130 34067 0 0 R/R4Q.sdf 0.356 0.848 0.797 16 33 57.000 H21_C24_N_O6_F_CL CCCCCC-CCCCCCcOCC----------- 131 2154 0 0 1/1UW.sdf 0.351 0.786 0.745 13 22 31.000 H14_C18_O4 CCCCCC-----------COCCCC--O-- 132 31866 0 0 P/PY9.sdf 0.351 0.724 0.742 13 22 52.000 H19_C18_N_O3 -CCCC--C---CC----C-CC-C-OO-- 133 32294 0 0 Q/QC8.sdf 0.349 0.758 0.738 15 30 73.000 H23_C23_N2_O4_F CCCCCC-CCCCCC-------CC-O---- 134 38726 0 0 V/VED.sdf 0.349 0.871 0.767 15 30 74.000 H18_C24_O6 CC--CC-CCCCCC-OC----CCC----- 135 15961 0 0 C/CWU.sdf 0.342 0.759 0.757 13 23 66.000 H16_C18_O5 CC-CCCCCCCCCC---------C----- 136 42358 0 0 Z/ZT4.sdf 0.342 0.759 0.757 13 23 66.000 H14_C18_O5 CC-CCCCCCCCCC---------C----- 137 42357 0 0 Z/ZT2.sdf 0.342 0.759 0.757 13 23 66.000 H12_C18_O5 CC-CCCCCCCCCC---------C----- 138 15489 0 0 C/CJD.sdf 0.341 0.788 0.738 15 31 75.000 H24_C22_N2_O5_CL2 CCCCCCCCC---C----C-CC---O-C- 139 39588 0 0 W/WYF.sdf 0.333 0.750 0.757 14 28 53.000 H18_C21_N2_O5 ---CCC--C--CC----CO-CCCOO--O 140 6594 0 0 5/5EY.sdf 0.326 0.839 0.765 14 29 60.000 H20_C22_O7 C----C-CCCCCC----COCC-C---C- 141 17781 0 0 E/EE2.sdf 0.326 0.839 0.759 14 29 57.000 H20_C22_O7 CC-----CCCCCC----COCC-C---C- 142 15298 0 0 C/CDQ.sdf 0.325 0.767 0.743 13 25 64.000 H14_C18_N_O5_CL CCCCCC-------c-----CC-CO--CO 143 39585 0 0 W/WY5.sdf 0.318 0.812 0.754 14 30 65.000 H26_C25_O5 CC--CC-C---CC----C-CC-C-O-CO 144 15222 0 0 C/CBJ.sdf 0.317 0.800 0.737 13 26 61.000 H12_C18_N_O6_BR CCCCCC------C------CCCCO-O-- 145 26291 0 0 L/LFW.sdf 0.316 0.786 0.743 12 22 32.000 H11_C17_O4_I CC---C-CCCCCC----CO---C----- 146 34928 0 0 S/SH7.sdf 0.316 0.786 0.743 12 22 32.000 H11_C17_O4_CL CC---C-CCCCCC----CO---C----- 147 17505 0 0 E/E4R.sdf 0.310 0.719 0.743 13 27 80.000 H34_C23_O4 -C--CC-CCCCCC----C-C--CO---- 148 34159 0 0 R/R8B.sdf 0.310 0.774 0.753 13 27 30.000 H21_C18_N_O8 ----CC-C---CC------CCCCOO-CO 149 36675 0 0 T/TQM.sdf 0.310 0.833 0.766 13 27 52.000 H13_C22_O3_F_S CCCCCC-C---CC----C----C---CO 150 40861 0 0 X/XPD.sdf 0.295 0.727 0.743 13 29 50.000 H20_C21_N2_O4_F_CL CCCCCCC-CC-CC---------CO---- [ATOM_MATCHING] 1 |1 5|2 13|3 11|4 9|5 7|6 8|7 3|8 2|9 1|10 15|11 16|12 17|13 18|14 14|15 4|16 19|17 20|18 21|19 22|20 23|21 24|22 25|23 26|24 6|25 10|26 12|27 27|28 28 2 |1 12|2 13|3 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11|6 12|8 3|9 24|10 23|11 22|12 6|13 5|18 15|22 17|23 16|26 27 126 |1 6|5 11|6 12|7 15|8 16|9 17|10 18|11 19|12 20|13 21|18 5|22 1|23 3|27 14 127 |1 1|5 14|6 15|7 3|10 19|11 20|12 4|13 16|15 25|16 21|18 11|21 9|22 10|23 5 128 |1 25|2 24|7 16|9 17|10 18|11 19|12 20|13 21|18 26|19 3|20 7|21 5|22 2|23 4|26 6 129 |2 13|3 14|4 15|5 17|6 26|7 18|9 20|10 21|11 22|12 24|13 25|18 4|19 11|22 10|23 5 130 |1 10|2 11|3 12|4 13|5 8|6 9|8 6|9 16|10 17|11 3|12 4|13 5|14 33|15 27|16 2|17 1 131 |1 11|2 8|3 7|4 6|5 9|6 10|18 12|19 13|20 14|21 19|22 20|23 22|26 21 132 |2 18|3 7|4 17|5 6|8 10|12 9|13 13|18 15|20 3|21 2|23 12|25 21|26 22 133 |1 13|2 12|3 11|4 2|5 15|6 14|8 20|9 21|10 3|11 4|12 5|13 22|21 30|22 25|24 23 134 |1 24|2 10|5 23|6 7|8 6|9 22|10 5|11 4|12 3|13 20|15 29|16 21|21 1|22 17|23 12 135 |1 8|2 3|4 17|5 16|6 9|7 18|8 10|9 7|10 12|11 11|12 6|13 5|23 2 136 |1 10|2 5|4 18|5 13|6 7|7 14|8 8|9 9|10 12|11 11|12 6|13 4|23 1 137 |1 10|2 5|4 14|5 13|6 7|7 15|8 8|9 9|10 12|11 11|12 6|13 4|23 1 138 |1 2|2 1|3 13|4 12|5 11|6 3|7 26|8 10|9 27|13 29|18 4|20 6|21 21|25 22|27 17 139 |4 14|5 13|6 15|9 9|12 18|13 17|18 21|19 8|21 24|22 23|23 22|24 6|25 12|28 10 140 |1 9|6 8|8 10|9 7|10 3|11 1|12 2|13 5|18 12|19 28|20 20|21 18|23 11|27 22 141 |1 6|2 4|8 7|9 3|10 1|11 2|12 5|13 10|18 11|19 28|20 20|21 18|23 12|27 22 142 |1 4|2 5|3 6|4 1|5 2|6 3|14 25|20 17|21 12|23 8|24 9|27 18|28 20 143 |1 12|2 10|5 17|6 16|8 19|12 23|13 22|18 13|20 3|21 2|23 14|25 1|27 4|28 6 144 |1 14|2 15|3 16|4 17|5 22|6 23|13 20|20 11|21 5|22 3|23 2|24 1|26 4 145 |1 8|2 11|6 7|8 23|9 24|10 25|11 26|12 27|13 28|18 9|19 10|23 14 146 |1 8|2 11|6 7|8 23|9 24|10 25|11 26|12 27|13 28|18 9|19 10|23 14 147 |2 16|5 12|6 13|8 11|9 6|10 5|11 3|12 2|13 1|18 21|20 24|23 18|24 4 148 |5 9|6 13|8 7|12 5|13 6|20 25|21 17|22 16|23 19|24 20|25 18|27 26|28 27 149 |1 1|2 17|3 18|4 19|5 20|6 21|8 2|12 4|13 3|18 14|23 15|27 11|28 12 150 |1 5|2 15|3 13|4 12|5 4|6 2|7 18|9 9|10 21|12 20|13 19|23 7|24 24 [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 +3.07948 +0.142676 +0.989769 +0.000000 +3.141593 +26.07298 -19.54560 +0.00000 2 26 +2.49373 +0.057057 +0.998371 +0.000000 +3.141593 +26.32800 -19.59138 +0.00000 3 25 +2.18406 +0.000000 +0.000000 +1.000000 +3.086742 +25.38666 -19.36431 +0.00000 4 26 +2.04783 +0.000000 +0.000000 +1.000000 +2.915211 +26.95099 -19.47102 +0.00000 5 22 +1.14537 +0.000000 +0.000000 +1.000000 +2.837426 +25.12989 -18.94806 +0.00000 6 25 +1.34535 +0.062359 +0.998054 +0.000000 +3.141593 +26.23754 -19.81865 +0.00000 7 21 +1.29756 +0.000000 +0.000000 +1.000000 +2.900609 +25.01338 -19.33309 +0.00000 8 23 +1.61816 -0.048783 +0.998809 +0.000000 +3.141593 +25.76364 -19.59962 +0.00000 9 23 +2.06642 +0.000000 +0.000000 +1.000000 +2.978889 +26.99711 -19.15979 +0.00000 10 22 +2.89962 +0.252242 +0.967664 +0.000000 +3.141593 +26.14559 -19.87949 +0.00000 11 20 +1.51075 +0.000000 +0.000000 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