#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.sdf -osc ./DKCOMBU_PDBLIG_20240403/D09537 #DATE_START Apr 9,2024 4:58:23 #DATE_END Apr 9,2024 4:58:24 #COMP_TIME_PROGRESS 0.224933 seconds #COMP_TIME 0.655710 seconds #QUERY_FILENAME ./SDF_2D/D09537.sdf #QUERY_NAME D09537 #QUERY_FILETYPE S #QUERY_MOLFORMULA C5_N3_O2_F #QUERY_NATOM 11 #QUERY_NHEAVYATOM 11 #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 15772 #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]:CCNCCNFOCNO # [ring_for_query]:aaaaaa # [atom_number_for_query]: 11 # :12345678901 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :----------- 1 31960 0 0 P/PZA.sdf 0.818 0.818 0.818 9 9 21.000 H5_C5_N3_O CCNCCN--CNO 2 12328 0 0 A/A1U.sdf 0.667 0.667 0.667 8 9 18.000 H8_C6_N2_O CCNCCN-OC-- 3 25136 0 0 K/KGE.sdf 0.667 0.667 0.667 8 9 23.000 H11_C6_N_O2 CCNCC--OC-O 4 25124 0 0 K/KFW.sdf 0.667 0.667 0.667 8 9 23.000 H13_C6_N_O2 CCNCC--OC-O 5 28716 0 0 N/NCA.sdf 0.667 0.667 0.685 8 9 23.000 H6_C6_N2_O CC-CCN--CNO 6 32570 0 0 Q/QOS.sdf 0.667 0.667 0.667 8 9 18.000 H8_C6_N2_O CCNCCN-OC-- 7 38430 0 0 V/VGL.sdf 0.667 0.818 0.741 8 9 23.000 H4_C5_N2_O2 CCNCCN--C-O 8 39570 0 0 W/WM1.sdf 0.667 0.667 0.685 8 9 23.000 H6_C6_N2_O CCNCC---CNO 9 32051 0 0 P/PQO.sdf 0.643 0.769 0.784 9 12 9.000 H5_C6_N2_O3_BR CCNCC--OCNO 10 40975 0 0 X/XJJ.sdf 0.636 0.636 0.636 7 7 27.000 H8_C4_N2_O CCNCCN-O--- 11 5367 0 0 4/4FG.sdf 0.615 0.615 0.632 8 10 22.000 H7_C6_N3_O CC-CCN--CNO 12 10217 0 0 8/8GC.sdf 0.615 0.615 0.632 8 10 21.000 H9_C7_N2_O CC-CCN--CNO 13 10162 0 0 8/8EJ.sdf 0.615 0.615 0.649 8 10 22.000 H8_C7_N2_O CC-CCN--CNO 14 14567 0 0 B/BRT.sdf 0.615 0.750 0.767 8 10 14.000 H5_C6_N2_O_BR CC-CCN--CNO 15 18223 0 0 E/ES6.sdf 0.615 0.615 0.615 8 10 15.000 H5_C6_N_O3 CC-CCN-OC-O 16 26164 0 0 L/LA7.sdf 0.615 0.615 0.615 8 10 16.000 H9_C7_N_O2 CCNCC--OC-O 17 27684 0 0 M/MHW.sdf 0.615 0.615 0.615 8 10 15.000 H5_C6_N_O3 CCNCC--OC-O 18 29024 0 0 N/NMJ.sdf 0.615 0.909 0.837 8 10 13.000 H3_C5_N2_O2_CL CCNCCN--C-O 19 30047 0 0 O/OHB.sdf 0.615 0.615 0.615 8 10 16.000 H7_C7_N_O2 CC-CC--OCNO 20 31967 0 0 P/PZI.sdf 0.615 0.750 0.615 8 10 39.000 H10_C6_N2_O2 CC--CN-OCNO 21 31872 0 0 P/PW3.sdf 0.615 0.750 0.615 8 10 26.000 H10_C6_N2_O2 CCNCCN-O--O 22 171 0 0 0/04V.sdf 0.583 0.727 0.644 7 8 18.000 H10_C5_N2_O CCNC----CNO 23 1701 0 0 1/1FP.sdf 0.583 0.727 0.624 7 8 34.000 H10_C5_N2_O CCNCCN----O 24 16314 0 0 D/D4V.sdf 0.583 0.583 0.604 7 8 27.000 H7_C6_N_O CC-CCN-OC-- 25 26624 0 0 L/LPD.sdf 0.583 0.727 0.644 7 8 18.000 H10_C5_N2_O CCNC----CNO 26 31715 0 0 P/PR9.sdf 0.583 0.727 0.644 7 8 18.000 H10_C5_N2_O CCNC----CNO 27 31934 0 0 P/PYF.sdf 0.583 0.583 0.604 7 8 32.000 H7_C6_N_O CC-CCN--C-O 28 38317 0 0 V/V8W.sdf 0.583 0.727 0.644 7 8 18.000 H12_C5_N2_O CCNC----CNO 29 2992 0 0 2/2HO.sdf 0.571 0.571 0.601 8 11 22.000 H5_C7_N_O_F2 CC-CC-F-CNO 30 11912 0 0 9/9TW.sdf 0.571 0.571 0.601 8 11 29.000 H5_C7_N_O_F_CL CC-CC-F-CNO 31 20019 0 0 G/G63.sdf 0.571 0.692 0.662 8 11 25.000 H14_C6_N2_O3 CCNCC--OC-O 32 20815 0 0 G/GWP.sdf 0.571 0.692 0.677 8 11 26.000 H9_C7_N3_O CCNCC---CNO 33 30788 0 0 O/OJX.sdf 0.571 0.692 0.647 8 11 23.000 H7_C6_N2_O3 CCNCCN--C-O 34 34369 0 0 R/R6O.sdf 0.571 0.833 0.739 8 11 15.000 H3_C6_N2_O2_BR CCNCC--OCN- 35 38960 0 0 V/V7J.sdf 0.571 0.692 0.601 8 11 44.000 H8_C6_N2_O3 CC--CN-OCNO 36 11952 0 0 9/9VA.sdf 0.562 0.667 0.609 9 14 22.000 H13_C8_N3_O3 CCNCCN-OC-O 37 1513 0 0 1/1AB.sdf 0.538 0.667 0.593 7 9 18.000 H11_C5_N_O3 -CNCC--OC-O 38 5451 0 0 4/4HU.sdf 0.538 0.667 0.685 7 9 24.000 H6_C6_N_O_BR CCNCC---C-O 39 6435 0 0 5/5AC.sdf 0.538 0.667 0.667 7 9 6.000 H6_C4_N4_O --NCCN--CNO 40 8155 0 0 6/6PC.sdf 0.538 0.667 0.611 7 9 25.000 H5_C6_N_O2 CCNCC---C-O 41 15754 0 0 C/CPI.sdf 0.538 0.667 0.611 7 9 25.000 H11_C6_N_O2 CCNCC---C-O 42 17808 0 0 E/EDG.sdf 0.538 0.667 0.593 7 9 18.000 H11_C5_N_O3 -CNCC--OC-O 43 20961 0 0 G/G8X.sdf 0.538 0.667 0.593 7 9 13.000 H9_C5_N_O3 -CNCC--OC-O 44 21718 0 0 H/HM3.sdf 0.538 0.667 0.648 7 9 29.000 H6_C6_N_O_CL CCNCC---C-O 45 22078 0 0 H/HY3.sdf 0.538 0.667 0.593 7 9 13.000 H9_C5_N_O3 -CNCC--OC-O 46 22987 0 0 I/I4S.sdf 0.538 0.538 0.611 7 9 25.000 H7_C5_N3_O C-NCCN-OC-- 47 23387 0 0 I/ID7.sdf 0.538 0.667 0.593 7 9 25.000 H11_C6_N_O2 CC-CCN--C-O 48 23281 0 0 I/IJF.sdf 0.538 0.667 0.648 7 9 29.000 H6_C6_N_O_BR CCNCC---C-O 49 22687 0 0 I/IMR.sdf 0.538 0.667 0.593 7 9 18.000 H11_C5_N_O3 -CNCC--OC-O 50 25740 0 0 K/KLF.sdf 0.538 0.818 0.667 7 9 16.000 H10_C5_N2_O2 -CNCC---CNO 51 26278 0 0 L/LDU.sdf 0.538 0.667 0.593 7 9 18.000 H11_C5_N_O3 -CNCC--OC-O 52 28919 0 0 N/NIO.sdf 0.538 0.667 0.593 7 9 25.000 H5_C6_N_O2 CC-CCN--C-O 53 29065 0 0 N/NNU.sdf 0.538 0.667 0.593 7 9 27.000 H7_C6_N2_CL CC-CCN--CN- 54 29069 0 0 N/NNY.sdf 0.538 0.667 0.630 7 9 29.000 H7_C6_N2_CL CCNCC---CN- 55 33503 0 0 R/R8A.sdf 0.538 0.667 0.630 7 9 24.000 H8_C6_N2_O CC-CCN--C-O 56 38980 0 0 V/V5Y.sdf 0.538 0.667 0.593 7 9 31.000 H12_C6_N2_O CC--CN--CNO 57 39798 0 0 W/WPV.sdf 0.538 0.667 0.667 7 9 23.000 H7_C6_N2_BR CC-CCN--CN- 58 41450 0 0 Y/YCP.sdf 0.538 0.667 0.611 7 9 25.000 H11_C6_N_O2 CCNCC---C-O 59 42935 0 0 Z/ZGX.sdf 0.538 0.667 0.611 7 9 32.000 H10_C6_N2_O CCNCCN----O 60 2261 0 0 1/1Y4.sdf 0.533 0.643 0.588 8 12 27.000 H14_C8_N2_O2 CCNCCN--C-O 61 19401 0 0 F/FOT.sdf 0.533 0.769 0.602 8 12 29.000 H3_C5_N2_O4_F C-NC-NFOC-O 62 24771 0 0 K/K1V.sdf 0.533 0.643 0.588 8 12 21.000 H14_C8_N2_O2 CC-CCN--CNO 63 34370 0 0 R/R6X.sdf 0.533 0.643 0.657 8 12 11.000 H4_C6_N_O4_BR CCNCC--OC-O 64 39003 0 0 V/VBT.sdf 0.533 0.643 0.602 8 12 18.000 H2_C6_N_O2_F_CL2 CC-CCNF-C-O 65 39758 0 0 W/W1S.sdf 0.533 0.643 0.602 8 12 19.000 H11_C8_N3_O CC-CCN--CNO 66 42582 0 0 Z/ZWZ.sdf 0.533 0.643 0.615 8 12 24.000 H16_C7_N2_O3 CCNCC--OCN- 67 5990 0 0 4/4ZC.sdf 0.500 0.615 0.649 7 10 17.000 H4_C7_N_O_CL CC-CC--OCN- 68 6206 0 0 5/53B.sdf 0.500 0.615 0.599 7 10 18.000 H5_C6_N_O3 CCNCC---C-O 69 12813 0 0 A/AGK.sdf 0.500 0.750 0.649 7 10 15.000 H12_C5_N2_O3 C-NCC--OC-O 70 13449 0 0 A/AZF.sdf 0.500 0.750 0.649 7 10 15.000 H12_C5_N2_O3 C-NCC--OC-O 71 16678 0 0 D/DFU.sdf 0.500 0.615 0.599 7 10 29.000 H13_C6_N_O3 CCNCC--OC-- 72 19709 0 0 F/FYU.sdf 0.500 0.750 0.599 7 10 18.000 H4_C5_N2_O3 C--CCN-OC-O 73 20371 0 0 G/GIF.sdf 0.500 0.615 0.615 7 10 22.000 H13_C6_N_O3 CC-CCN--C-O 74 21744 0 0 H/HMU.sdf 0.500 0.750 0.599 7 10 18.000 H6_C5_N2_O3 C--CCN-OC-O 75 23283 0 0 I/IJL.sdf 0.500 0.615 0.599 7 10 25.000 H6_C7_N_O_I CC-CC---CNO 76 22575 0 0 I/IFM.sdf 0.500 0.615 0.615 7 10 22.000 H13_C6_N_O3 CC-CCN--C-O 77 27683 0 0 M/MHV.sdf 0.500 0.615 0.599 7 10 21.000 H9_C6_N_O3 CCNC---OC-O 78 28219 0 0 M/MZ0.sdf 0.500 0.636 0.614 6 7 24.000 H6_C4_N2_O --NCCN--C-O 79 37498 0 0 U/UUJ.sdf 0.500 0.615 0.649 7 10 17.000 H4_C7_N_O_BR CC-CC--OCN- 80 39776 0 0 W/W3M.sdf 0.500 0.636 0.614 6 7 24.000 H3_C4_N3 --NCCN--CN- 81 39470 0 0 W/WCE.sdf 0.500 0.615 0.649 7 10 17.000 H6_C7_N_O_CL CC-CC---CNO 82 40385 0 0 X/X09.sdf 0.500 0.600 0.613 8 13 46.000 H16_C8_N2_O3 CCNCC--OCN- 83 40855 0 0 X/X4P.sdf 0.500 0.750 0.682 7 10 25.000 H5_C6_N2_O_CL CC--CN--CNO 84 40987 0 0 X/XKY.sdf 0.500 0.636 0.614 6 7 24.000 H7_C4_N3 --NCCN--CN- 85 41682 0 0 Y/Y31.sdf 0.500 0.750 0.682 7 10 16.000 H4_C6_N_O2_BR CC-CCN--C-O 86 7856 0 0 6/6FP.sdf 0.471 0.667 0.597 8 14 35.000 H5_C7_N5_O2 CCNCCN--C-O 87 21598 0 0 H/HHR.sdf 0.471 0.667 0.597 8 14 35.000 H7_C7_N5_O2 CCNCCN--C-O 88 21596 0 0 H/HHP.sdf 0.471 0.667 0.597 8 14 35.000 H9_C7_N5_O2 CCNCCN--C-O 89 31385 0 0 P/PH2.sdf 0.471 0.667 0.597 8 14 35.000 H9_C7_N5_O2 CCNCCN--C-O 90 2745 0 0 2/2AL.sdf 0.467 0.692 0.601 7 11 17.000 H4_C4_N4_O3 --NCCN-O-NO 91 3962 0 0 3/3AL.sdf 0.467 0.692 0.601 7 11 17.000 H6_C4_N4_O3 --NCCN-O-NO 92 6983 0 0 5/5RG.sdf 0.467 0.692 0.601 7 11 12.000 H6_C7_N_O2_F CC-CC-F-C-O 93 6823 0 0 5/5MK.sdf 0.467 0.571 0.616 7 11 10.000 H7_C7_N2_O_CL CC-CC---CNO 94 42610 0 0 Z/ZY9.sdf 0.467 0.692 0.616 7 11 17.000 H8_C7_N2_O2 CCNCC---C-O 95 5449 0 0 4/4HS.sdf 0.462 0.583 0.604 6 8 18.000 H4_C5_N_O_BR CC-CCN-O--- 96 15447 0 0 C/CGN.sdf 0.462 0.727 0.604 6 8 19.000 H7_C5_N_O2 CCNC----C-O 97 15504 0 0 C/CIG.sdf 0.462 0.727 0.665 6 8 18.000 H4_C4_N3_CL CCNCCN----- 98 13013 0 0 A/AMR.sdf 0.444 0.625 0.625 8 15 19.000 H8_C6_N7_O_CL CCNCCN--C-O 99 21894 0 0 H/HRO.sdf 0.438 0.769 0.602 7 12 23.000 H3_C5_N2_O4_CL C-NC-N-OC-O 100 22629 0 0 I/IJZ.sdf 0.438 0.769 0.588 7 12 23.000 H5_C5_N3_O4 C-NC-N-OC-O 101 22825 0 0 I/IRO.sdf 0.438 0.769 0.602 7 12 23.000 H3_C5_N2_O4_I C-NC-N-OC-O 102 31909 0 0 P/PXM.sdf 0.438 0.643 0.602 7 12 27.000 H12_C8_N2_O2 CC-CCN--C-O 103 33946 0 0 R/RRO.sdf 0.438 0.769 0.602 7 12 23.000 H3_C5_N2_O4_BR C-NC-N-OC-O 104 37446 0 0 U/UQJ.sdf 0.438 0.643 0.588 7 12 18.000 H7_C6_N3_O_F2 ---CCNF-CNO 105 1881 0 0 1/1MC.sdf 0.429 0.818 0.611 6 9 27.000 H7_C5_N3_O CC--CN-OC-- 106 1849 0 0 1/1LD.sdf 0.429 0.818 0.611 6 9 10.000 H4_C4_N3_O_F CC--CNFO--- 107 2651 0 0 2/27Y.sdf 0.429 0.667 0.611 6 9 10.000 H4_C5_N_O2_BR CC-CCN-O--- 108 4348 0 0 3/3MC.sdf 0.429 0.818 0.611 6 9 22.000 H8_C5_N3_O CC--CN-OC-- 109 5362 0 0 4/4FB.sdf 0.429 0.818 0.667 6 9 9.000 H8_C5_N_O2_F CC-C--F-C-O 110 5492 0 0 4/4JO.sdf 0.429 0.667 0.593 6 9 24.000 H7_C6_N2_BR CCNCC---C-- 111 10963 0 0 8/86Z.sdf 0.429 0.667 0.593 6 9 26.000 H6_B_C5_N_O2 CCNCC-----O 112 13626 0 0 A/A1H4N.sdf 0.429 0.667 0.630 6 9 10.000 H3_C4_N3_CL2 CCNCCN----- 113 18374 0 0 E/EX8.sdf 0.429 0.818 0.630 6 9 18.000 H8_C5_N_O2_F -CNCC---C-O 114 19739 0 0 F/F0O.sdf 0.429 0.667 0.593 6 9 22.000 H2_C4_N_O2_S_CL C--CCN--C-O 115 19440 0 0 F/FPY.sdf 0.429 0.818 0.593 6 9 10.000 H5_C4_N2_O2_F CC--CNFO--- 116 19416 0 0 F/FP9.sdf 0.429 0.818 0.667 6 9 9.000 H8_C5_N_O2_F CC-C--F-C-O 117 23983 0 0 J/JKH.sdf 0.429 0.818 0.593 6 9 18.000 H11_C5_N2_O2 -CNCC---C-O 118 27724 0 0 M/MJB.sdf 0.429 0.667 0.593 6 9 28.000 H14_C6_N2_O CCNCCN----- 119 29820 0 0 O/O7U.sdf 0.429 0.818 0.593 6 9 39.000 H6_C3_N3_O2_P -CNCC----NO 120 36133 0 0 T/TDR.sdf 0.429 0.818 0.593 6 9 23.000 H6_C5_N2_O2 C--CCN-OC-- 121 37461 0 0 U/URF.sdf 0.429 0.818 0.593 6 9 10.000 H3_C4_N2_O2_F CC--CNFO--- 122 41117 0 0 X/XH5.sdf 0.429 0.818 0.593 6 9 23.000 H8_C5_N2_O2 C--CCN-OC-- 123 40727 0 0 X/XPC.sdf 0.429 0.818 0.593 6 9 14.000 H10_C5_N2_O2 C--CCN--C-O 124 5014 0 0 4/44W.sdf 0.412 0.600 0.587 7 13 15.000 H9_C7_N5_O CCNCCN----O 125 5013 0 0 4/44V.sdf 0.412 0.600 0.587 7 13 15.000 H11_C7_N5_O CCNCCN----O 126 13844 0 0 B/B62.sdf 0.412 0.600 0.587 7 13 15.000 H11_C7_N5_O CCNCCN----O 127 39898 0 0 W/WOM.sdf 0.412 0.714 0.613 7 13 21.000 H3_C6_N2_O2_CL3 CCNCC---C-O 128 8268 0 0 6/6SM.sdf 0.400 0.909 0.615 6 10 14.000 H3_C5_N2_O2_CL C-NC-N--C-O 129 13062 0 0 A/AO4.sdf 0.400 0.750 0.615 6 10 23.000 H4_C6_N_O2_CL CC--CN--C-O 130 18594 0 0 E/E4I.sdf 0.400 0.750 0.599 6 10 17.000 H7_C4_N3_O2_S --NCCN---NO 131 21732 0 0 H/HMH.sdf 0.400 0.750 0.599 6 10 20.000 H9_C6_N3_O C--CCN--C-O 132 22312 0 0 H/HWC.sdf 0.400 0.750 0.665 6 10 17.000 H7_C6_N2_O_BR CC-CCN-O--- 133 31256 0 0 P/PDF.sdf 0.400 0.750 0.615 6 10 14.000 H7_C5_N_O2_F2 -CNCC---C-O 134 39995 0 0 W/W8W.sdf 0.400 0.909 0.649 6 10 25.000 H5_C5_N2_O2_BR CC--CN-OC-- 135 14071 0 0 B/BCY.sdf 0.389 0.667 0.609 7 14 34.000 H15_C9_N3_O2 CCN-C--OC-O 136 80 0 0 0/02A.sdf 0.385 0.636 0.591 5 7 12.000 H7_C4_N_O2 -CNC----C-O 137 23347 0 0 I/IRU.sdf 0.385 0.636 0.614 5 7 19.000 H6_C4_N2_O C--C-N--C-O 138 40970 0 0 X/XH4.sdf 0.385 0.636 0.614 5 7 19.000 H10_C4_N2_O C--C-N--C-O 139 35420 0 0 S/SX1.sdf 0.375 0.692 0.601 6 11 12.000 H6_C7_N_O2_BR CC-CC---C-O 140 15963 0 0 C/CVG.sdf 0.357 0.727 0.624 5 8 14.000 H6_C5_N2_O CCN-C--O--- 141 10267 0 0 8/8IG.sdf 0.353 0.643 0.602 6 12 19.000 H4_C5_N5_O_I -CNCCN----O 142 11703 0 0 9/9MG.sdf 0.353 0.643 0.588 6 12 21.000 H7_C6_N5_O C-NC-N-O-N- 143 14636 0 0 B/BTY.sdf 0.353 0.643 0.602 6 12 35.000 H7_C6_N5_O CCN-C--O-N- 144 14554 0 0 B/BRG.sdf 0.353 0.643 0.602 6 12 19.000 H4_C5_N5_O_BR -CNCCN----O 145 1410 0 0 1/17E.sdf 0.333 0.818 0.593 5 9 11.000 H7_C5_N3_O CC--CN-O--- 146 7076 0 0 5/5UC.sdf 0.333 0.818 0.593 5 9 9.000 H3_C4_N2_O2_CL CC--CN-O--- 147 22536 0 0 I/IDH.sdf 0.333 0.818 0.593 5 9 9.000 H5_C4_N2_O2_I CC--CN-O--- 148 22884 0 0 I/IUR.sdf 0.333 0.818 0.593 5 9 9.000 H3_C4_N2_O2_I CC--CN-O--- 149 37457 0 0 U/URB.sdf 0.333 0.818 0.593 5 9 9.000 H3_C4_N2_O2_BR CC--CN-O--- 150 23870 0 0 J/JFD.sdf 0.312 0.909 0.615 5 10 9.000 H4_C4_N3_O2_BR --N-CN-O-N- [ATOM_MATCHING] 1 |1 5|2 4|3 9|4 8|5 7|6 6|9 1|10 2|11 3 2 |1 1|2 2|3 8|4 3|5 4|6 7|8 9|9 6 3 |1 6|2 5|3 4|4 3|5 8|8 9|9 2|11 1 4 |1 5|2 4|3 1|4 3|5 7|8 9|9 2|11 8 5 |1 6|2 5|4 3|5 2|6 1|9 7|10 9|11 8 6 |1 1|2 2|3 8|4 3|5 4|6 7|8 9|9 6 7 |1 3|2 2|3 8|4 1|5 5|6 9|9 4|11 7 8 |1 3|2 4|3 5|4 6|5 1|9 7|10 9|11 8 9 |1 5|2 4|3 8|4 2|5 1|8 9|9 3|10 7|11 10 10 |1 6|2 5|3 4|4 3|5 2|6 7|8 1 11 |1 5|2 2|4 4|5 3|6 7|9 6|10 9|11 10 12 |1 5|2 4|4 2|5 7|6 8|9 1|10 9|11 10 13 |1 7|2 8|4 3|5 4|6 1|9 5|10 9|11 10 14 |1 3|2 4|4 7|5 1|6 2|9 8|10 10|11 9 15 |1 7|2 6|4 4|5 9|6 8|8 10|9 2|11 3 16 |1 4|2 9|3 8|4 5|5 2|8 1|9 6|11 7 17 |1 8|2 9|3 1|4 2|5 5|8 6|9 3|11 10 18 |1 5|2 4|3 3|4 2|5 1|6 6|9 8|11 10 19 |1 8|2 9|4 4|5 5|8 6|9 2|10 3|11 1 20 |1 6|2 7|5 9|6 5|8 10|9 2|10 1|11 3 21 |1 5|2 4|3 3|4 8|5 7|6 6|8 9|11 10 22 |1 3|2 2|3 1|4 5|9 6|10 7|11 8 23 |1 4|2 6|3 8|4 5|5 3|6 7|11 1 24 |1 1|2 3|4 5|5 2|6 8|8 6|9 7 25 |1 7|2 6|3 5|4 4|9 2|10 3|11 1 26 |1 7|2 6|3 5|4 3|9 2|10 4|11 1 27 |1 6|2 5|4 3|5 2|6 1|9 7|11 8 28 |1 6|2 7|3 1|4 2|9 3|10 4|11 8 29 |1 5|2 7|4 2|5 3|7 6|9 10|10 1|11 11 30 |1 4|2 3|4 6|5 1|7 8|9 9|10 11|11 10 31 |1 3|2 11|3 10|4 7|5 5|8 6|9 8|11 9 32 |1 2|2 10|3 9|4 8|5 11|9 6|10 7|11 5 33 |1 1|2 4|3 8|4 3|5 2|6 7|9 6|11 11 34 |1 5|2 4|3 8|4 2|5 1|8 9|9 3|10 7 35 |1 6|2 5|5 3|6 8|8 10|9 1|10 7|11 11 36 |1 9|2 1|3 2|4 3|5 6|6 8|8 7|9 4|11 5 37 |2 5|3 6|4 7|5 2|8 1|9 8|11 9 38 |1 4|2 5|3 7|4 1|5 2|9 8|11 9 39 |3 9|4 4|5 5|6 7|9 2|10 1|11 3 40 |1 3|2 2|3 9|4 1|5 6|9 4|11 8 41 |1 3|2 2|3 1|4 6|5 5|9 7|11 19 42 |2 3|3 4|4 7|5 5|8 6|9 8|11 9 43 |2 6|3 3|4 7|5 4|8 1|9 8|11 9 44 |1 6|2 7|3 2|4 3|5 4|9 1|11 8 45 |2 7|3 3|4 4|5 5|8 8|9 1|11 9 46 |1 3|3 6|4 2|5 4|6 8|8 9|9 1 47 |1 7|2 6|4 4|5 8|6 9|9 1|11 3 48 |1 2|2 3|3 4|4 8|5 5|9 7|11 6 49 |2 9|3 4|4 3|5 5|8 6|9 2|11 1 50 |2 7|3 1|4 2|5 5|9 3|10 9|11 4 51 |2 5|3 6|4 7|5 2|8 1|9 8|11 9 52 |1 6|2 5|4 3|5 2|6 1|9 7|11 9 53 |1 6|2 7|4 3|5 4|6 5|9 2|10 1 54 |1 4|2 3|3 8|4 2|5 6|9 1|10 7 55 |1 1|2 9|4 5|5 7|6 8|9 2|11 4 56 |1 6|2 5|5 2|6 9|9 3|10 1|11 7 57 |1 2|2 5|4 7|5 3|6 1|9 8|10 9 58 |1 6|2 7|3 2|4 4|5 5|9 1|11 9 59 |1 7|2 2|3 6|4 1|5 5|6 4|11 8 60 |1 3|2 2|3 1|4 9|5 8|6 7|9 10|11 24 61 |1 2|3 5|4 9|6 6|7 8|8 4|9 10|11 12 62 |1 10|2 11|4 3|5 4|6 6|9 5|10 1|11 12 63 |1 5|2 4|3 7|4 2|5 1|8 8|9 3|11 10 64 |1 5|2 4|4 2|5 6|6 8|7 7|9 1|11 10 65 |1 4|2 3|4 9|5 5|6 10|9 7|10 8|11 6 66 |1 5|2 7|3 9|4 10|5 2|8 1|9 11|10 12 67 |1 4|2 5|4 8|5 2|8 1|9 9|10 10 68 |1 9|2 8|3 7|4 3|5 2|9 4|11 6 69 |1 5|3 10|4 7|5 2|8 1|9 8|11 9 70 |1 5|3 10|4 7|5 2|8 1|9 8|11 9 71 |1 2|2 1|3 10|4 5|5 4|8 7|9 6 72 |1 7|4 4|5 3|6 2|8 6|9 9|11 10 73 |1 1|2 4|4 8|5 9|6 2|9 10|11 3 74 |1 2|4 8|5 5|6 4|8 7|9 9|11 6 75 |1 2|2 3|4 9|5 6|9 7|10 5|11 8 76 |1 5|2 3|4 8|5 7|6 6|9 9|11 10 77 |1 8|2 9|3 1|4 2|8 7|9 3|11 10 78 |3 1|4 5|5 4|6 3|9 6|11 7 79 |1 2|2 1|4 7|5 5|8 6|9 8|10 4 80 |3 1|4 4|5 5|6 6|9 3|10 2 81 |1 7|2 1|4 4|5 5|9 8|10 9|11 10 82 |1 6|2 5|3 10|4 11|5 2|8 1|9 12|10 13 83 |1 4|2 3|5 5|6 8|9 1|10 7|11 9 84 |3 7|4 3|5 4|6 5|9 2|10 1 85 |1 4|2 1|4 7|5 6|6 5|9 8|11 10 86 |1 12|2 5|3 4|4 3|5 14|6 13|9 2|11 1 87 |1 3|2 7|3 11|4 12|5 1|6 2|9 13|11 14 88 |1 3|2 7|3 11|4 12|5 1|6 2|9 13|11 14 89 |1 12|2 11|3 1|4 2|5 3|6 4|9 13|11 14 90 |3 7|4 1|5 2|6 4|8 3|10 10|11 11 91 |3 7|4 1|5 2|6 4|8 3|10 10|11 11 92 |1 6|2 10|4 11|5 9|7 4|9 8|11 3 93 |1 4|2 5|4 8|5 2|9 9|10 11|11 10 94 |1 7|2 8|3 4|4 3|5 5|9 2|11 11 95 |1 1|2 7|4 3|5 2|6 6|8 5 96 |1 2|2 3|3 4|4 7|9 6|11 8 97 |1 5|2 6|3 8|4 2|5 3|6 4 98 |1 12|2 14|3 1|4 2|5 9|6 11|9 3|11 8 99 |1 7|3 12|4 4|6 9|8 11|9 2|11 3 100 |1 7|3 11|4 4|6 9|8 12|9 2|11 3 101 |1 7|3 12|4 4|6 9|8 11|9 2|11 3 102 |1 2|2 4|4 7|5 10|6 1|9 8|11 9 103 |1 7|3 12|4 4|6 9|8 11|9 2|11 3 104 |4 8|5 7|6 4|7 11|9 9|10 1|11 6 105 |1 2|2 8|5 5|6 1|8 6|9 4 106 |1 2|2 8|5 3|6 1|7 9|8 4 107 |1 6|2 4|4 2|5 8|6 7|8 9 108 |1 9|2 8|5 4|6 3|8 5|9 2 109 |1 7|2 5|4 3|7 6|9 2|11 9 110 |1 6|2 7|3 8|4 3|5 2|9 4 111 |1 5|2 6|3 7|4 2|5 3|11 9 112 |1 6|2 2|3 8|4 3|5 1|6 5 113 |2 7|3 6|4 3|5 4|9 2|11 1 114 |1 2|4 4|5 1|6 5|9 3|11 7 115 |1 9|2 7|5 2|6 1|7 8|8 3 116 |1 6|2 8|4 4|7 7|9 1|11 9 117 |2 4|3 2|4 3|5 5|9 1|11 9 118 |1 9|2 5|3 6|4 1|5 2|6 4 119 |2 2|3 1|4 9|5 8|10 5|11 6 120 |1 2|4 7|5 5|6 4|8 6|9 8 121 |1 6|2 5|5 2|6 1|7 9|8 7 122 |1 1|4 3|5 2|6 7|8 9|9 4 123 |1 3|4 6|5 5|6 4|9 7|11 18 124 |1 6|2 7|3 9|4 10|5 4|6 5|11 12 125 |1 2|2 3|3 4|4 5|5 6|6 7|11 12 126 |1 8|2 6|3 5|4 4|5 10|6 9|11 1 127 |1 5|2 4|3 7|4 3|5 2|9 6|11 10 128 |1 8|3 5|4 4|6 9|9 2|11 3 129 |1 9|2 10|5 6|6 8|9 1|11 3 130 |3 7|4 2|5 3|6 4|10 8|11 9 131 |1 3|4 7|5 5|6 4|9 9|11 10 132 |1 8|2 6|4 2|5 3|6 4|8 10 133 |2 2|3 1|4 3|5 4|9 6|11 16 134 |1 5|2 6|5 4|6 1|8 8|9 10 135 |1 8|2 9|3 3|5 6|8 4|9 13|11 14 136 |2 6|3 1|4 2|9 3|11 13 137 |1 4|4 2|6 5|9 1|11 7 138 |1 5|4 3|6 6|9 2|11 1 139 |1 10|2 8|4 4|5 5|9 2|11 3 140 |1 1|2 4|3 7|5 3|8 5 141 |2 3|3 12|4 10|5 9|6 8|11 2 142 |1 3|3 11|4 12|6 4|8 7|10 10 143 |1 8|2 3|3 11|5 2|8 5|10 12 144 |2 11|3 10|4 9|5 2|6 3|11 8 145 |1 8|2 7|5 2|6 1|8 3 146 |1 7|2 8|5 2|6 6|8 1 147 |1 8|2 7|5 2|6 1|8 3 148 |1 8|2 7|5 2|6 1|8 3 149 |1 5|2 3|5 7|6 6|8 8 150 |3 8|5 3|6 5|8 4|10 10 [SUPERPOSITION] #[rank(1)] [Natompair(2)] [RMSD(3)] #[rot_axisX(4)] [rot_axisY(5)] [rot_axisZ(6)] 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