#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/D08050.sdf -osc ./DKCOMBU_PDBLIG_20240403/D08050 #DATE_START Apr 9,2024 2:55:44 #DATE_END Apr 9,2024 2:55:50 #COMP_TIME_PROGRESS 0.210065 seconds #COMP_TIME 6.041222 seconds #QUERY_FILENAME ./SDF_2D/D08050.sdf #QUERY_NAME D08050 #QUERY_FILETYPE S #QUERY_MOLFORMULA C18_N3_O_CL #QUERY_NATOM 23 #QUERY_NHEAVYATOM 23 #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 35787 #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]:CCCCCCNCCCcNCCCCCNCCOCC # [ring_for_query]:aaaaaaaaaa # [atom_number_for_query]: 11111111112222 # :12345678901234567890123 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :----------------------- 1 856 0 0 0/0TX.sdf 0.957 0.957 0.970 22 22 6.000 H26_C18_N3_CL CCCCCCNCCCcNCCCCCNCC-CC 2 15617 0 0 C/CLQ.sdf 0.957 0.957 0.970 22 22 6.000 H26_C18_N3_CL CCCCCCNCCCcNCCCCCNCC-CC 3 32668 0 0 Q/QUN.sdf 0.759 0.759 0.775 22 28 36.000 H30_C23_N3_O_CL CCCCCCNCCCcNCCCCCNCC-CC 4 32667 0 0 Q/QUM.sdf 0.710 0.710 0.746 22 30 38.000 H28_C23_N3_O_CL3 CCCCCCNCCCcNCCCCCNCC-CC 5 1945 0 0 1/1O8.sdf 0.667 0.731 0.736 18 22 34.000 H22_C20_O2 CCCCCC-CCC--CCCCC-CCOC- 6 2719 0 0 2/29V.sdf 0.643 0.704 0.712 18 23 35.000 H26_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 7 3440 0 0 2/2VR.sdf 0.643 0.704 0.710 18 23 37.000 H24_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 8 3449 0 0 2/2W0.sdf 0.643 0.704 0.712 18 23 36.000 H24_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 9 3438 0 0 2/2VP.sdf 0.643 0.704 0.712 18 23 36.000 H24_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 10 3448 0 0 2/2VZ.sdf 0.643 0.704 0.714 18 23 26.000 H24_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 11 4518 0 0 3/3RB.sdf 0.643 0.704 0.710 18 23 38.000 H24_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 12 33440 0 0 R/R4M.sdf 0.643 0.704 0.712 18 23 35.000 H26_C21_O2 CCCCCC-CCC--CCCCC-CCOC- 13 15782 0 0 C/CQA.sdf 0.600 0.655 0.696 18 25 13.000 H22_C20_N3_O_CL CCCCCCNCCCcN----CNCC-CC 14 17477 0 0 E/E2C.sdf 0.600 0.778 0.754 18 25 50.000 H27_C21_N2_O_CL CCCCCC-CC-c-CC-CCNCC-CC 15 12540 0 0 A/A8N.sdf 0.567 0.679 0.723 17 24 53.000 H33_C21_N3 CCCCCCNCCC-NCC-CC-CC--- 16 33855 0 0 R/RNP.sdf 0.556 0.680 0.683 15 19 44.000 H19_C16_N_O2 CCCCCC-CCC---C-CCN---CC 17 35168 0 0 S/SNP.sdf 0.556 0.680 0.683 15 19 44.000 H21_C16_N_O2 CCCCCC-CCC---C-CCN---CC 18 15042 0 0 C/C4Q.sdf 0.533 0.840 0.758 16 23 39.000 H27_C18_N5 CCCCCCNCCC----CCCNCC--- 19 21699 0 0 H/HLH.sdf 0.519 0.783 0.730 14 18 45.000 H21_C16_N_O CCCCCC--CC--CC-CC----CC 20 39389 0 0 W/W45.sdf 0.517 0.760 0.734 15 21 45.000 H18_C15_N2_O_S_CL2 CCCCCC--C-c-CC-CCNCC--- 21 34002 0 0 R/RTX.sdf 0.516 0.741 0.733 16 24 43.000 H25_C20_N2_O_CL CCCCCC--C---CC-CCNCC-CC 22 38318 0 0 V/V8Y.sdf 0.516 0.679 0.674 16 24 54.000 H20_C17_N_O4_S_CL CCCCCC-CCC--CC-CC-CCO-- 23 36393 0 0 T/TNH.sdf 0.514 0.606 0.691 18 30 68.000 H30_C25_N4_O CCCCCCNCCC-NCC-CC--COC- 24 3627 0 0 3/30M.sdf 0.500 0.667 0.694 15 22 48.000 H21_C17_N3_O2 C--CCCNCCC--CC-CCN---CC 25 13958 0 0 B/B9O.sdf 0.500 0.800 0.712 15 22 58.000 H24_C17_N2_O2_S CCCCCC--CC--C-CCCNC---C 26 13961 0 0 B/B9R.sdf 0.500 0.875 0.758 15 22 56.000 H25_C17_N3_O2 CCCCCC--CC--C-CCCNC---C 27 15242 0 0 C/CAU.sdf 0.500 0.667 0.695 15 22 50.000 H22_C18_N2_O2 CCCCCCNCC----C-CCN---CC 28 17547 0 0 E/E4O.sdf 0.500 0.714 0.694 16 25 54.000 H18_C16_N4_O3_CL2 CCCCCC---Cc-CC-CCN-COC- 29 21865 0 0 H/HQO.sdf 0.500 0.750 0.707 14 19 44.000 H21_C16_N_O2 CCCCCC--CC--CC-CC----CC 30 21845 0 0 H/HQ.sdf 0.500 0.750 0.707 14 19 44.000 H21_C16_N_O2 CCCCCC--CC--CC-CC----CC 31 24293 0 0 J/JWW.sdf 0.500 0.750 0.707 14 19 64.000 H21_C16_N_O2 CCCCCC--CC--CC-CC----CC 32 35213 0 0 S/SP9.sdf 0.500 0.750 0.678 14 19 46.000 H25_C15_N3_O CCCCCC-----NCCCC--CC-C- 33 35212 0 0 S/SP8.sdf 0.500 0.750 0.678 14 19 46.000 H25_C15_N3_O CCCCCC-----NCCCC--CC-C- 34 19457 0 0 F/FQL.sdf 0.485 0.815 0.729 16 26 56.000 H20_C17_N4_O3_CL2 CCCCCC---Cc-CC-CCN-COC- 35 29397 0 0 N/NZN.sdf 0.484 0.704 0.681 15 23 48.000 H26_C16_N4_O3 C-C--CNCCC-NCC-CCN---CC 36 22606 0 0 I/IHQ.sdf 0.483 0.792 0.724 14 20 49.000 H20_C16_N_O2_I CCCCCC--CC--CC-CC----CC 37 29061 0 0 N/NNQ.sdf 0.483 0.870 0.769 14 20 45.000 H25_C18_N_O CCCCCC--CC--CC-CC-CC--- 38 25510 0 0 K/KWK.sdf 0.481 0.739 0.720 13 17 40.000 H22_C15_N2 CCCCCCN--C--C--CC-C--C- 39 1081 0 0 0/0NI.sdf 0.471 0.667 0.688 16 27 64.000 H33_C25_N_O CCCCCCNCCC--CC-CC----CC 40 20873 0 0 G/GYY.sdf 0.471 0.724 0.711 16 27 54.000 H34_C22_N4_O CCCCCC-CCC---CCCCNCC--- 41 4540 0 0 3/3RX.sdf 0.469 0.741 0.718 15 24 61.000 H38_C22_N2 CCCCCC---C-NC-CCC-CC-C- 42 15989 0 0 C/CWC.sdf 0.469 0.679 0.674 15 24 65.000 H22_C19_N4_O C--CCCNCCC--CC-CCNC--C- 43 34073 0 0 R/RWZ.sdf 0.469 0.741 0.718 15 24 61.000 H38_C22_N2 CCCCCC---C-NC-CCC-CC-C- 44 13964 0 0 B/B9U.sdf 0.467 0.760 0.716 14 21 46.000 H22_C16_N2_O3 CCCCCCN--C--C-CCC-C--C- 45 26076 0 0 L/L6B.sdf 0.467 0.692 0.674 14 21 49.000 H18_C15_N2_O4 CCCCCCNCCC---C-CC-----C 46 32556 0 0 Q/QNO.sdf 0.467 0.833 0.746 14 21 44.000 H25_C18_N_O2 CCCCCC--CC--CC-CC-CC--- 47 40190 0 0 W/WML.sdf 0.467 0.760 0.681 14 21 66.000 H20_C16_N_O3_BR CCCCCCNCCC--CC-CC------ 48 11350 0 0 9/9A5.sdf 0.463 0.622 0.686 19 37 57.000 H36_C30_N5_O_CL CCCCCCNCCCcNCC-CC--COC- 49 20879 0 0 G/GZ5.sdf 0.463 0.622 0.686 19 37 57.000 H36_C30_N5_O_CL CCCCCCNCCCcNCC-CC--COC- 50 10919 0 0 8/8RI.sdf 0.457 0.645 0.679 16 28 60.000 H26_C24_N2_O2 CCCCCC-CCC--C-CCCNC--C- 51 13282 0 0 A/AUI.sdf 0.457 0.645 0.685 16 28 65.000 H33_C25_N_O2 CCCCCCNCCC--CC-CC----CC 52 20476 0 0 G/GM6.sdf 0.457 0.700 0.693 16 28 72.000 H28_C20_N4_O4 CCCCCC--CC--C-C-C-CCOCC 53 21323 0 0 H/H8G.sdf 0.455 0.655 0.676 15 25 58.000 H26_C20_N4_O CCCCCC-CCC------CNCC-CC 54 32736 0 0 Q/QZN.sdf 0.452 0.800 0.708 14 22 32.000 H24_C17_N3_O_CL CCCCCC---Cc-CC-CC-CC--- 55 13295 0 0 A/AUX.sdf 0.441 0.750 0.756 15 26 58.000 H29_C21_N2_O3 CCCCCC-CC---CC-CC-CCO-- 56 18488 0 0 E/ESF.sdf 0.441 0.815 0.727 15 26 73.000 H27_C19_N3_O4 CCCCCC--CC-NC-CCC-C--C- 57 28988 0 0 N/NLD.sdf 0.438 0.769 0.675 14 23 48.000 H25_C17_N3_O3 -CCCC--CCC--CC-CCN---CC 58 22472 0 0 I/IAV.sdf 0.433 0.720 0.677 13 20 50.000 H18_C15_N2_O3 CCCCCC--CC--C--CC-C--C- 59 24175 0 0 J/JRZ.sdf 0.433 0.792 0.705 13 20 45.000 H27_C17_N_O2 --CCCC-CCC--C--CCN---CC 60 26530 0 0 L/LMC.sdf 0.433 0.792 0.709 13 20 48.000 H21_C18_N_O ---CC--CCC---CCCC-CCOC- 61 37275 0 0 U/UFJ.sdf 0.433 0.720 0.677 13 20 41.000 H19_C14_N2_O3_I CCCCCC------CC-CC-CCO-- 62 10677 0 0 8/8WF.sdf 0.424 0.741 0.722 14 24 45.000 H31_C21_N_O2 CCCCCC--CC--CC-CC-CC--- 63 13059 0 0 A/AO1.sdf 0.424 0.741 0.690 14 24 53.000 H26_C19_N2_O2_S CCCCCC-CCC----CCC-CC--- 64 20980 0 0 G/GKX.sdf 0.424 0.679 0.698 14 24 72.000 H29_C20_N_O3 CCCCCC------CC-CCNCCO-- 65 25217 0 0 K/KK1.sdf 0.424 0.741 0.702 14 24 50.000 H28_C19_N4_O -CCCC-NC-C-NCC-CC----CC 66 19806 0 0 F/F2D.sdf 0.419 0.833 0.771 13 21 46.000 H25_C19_N_O CCCCCC--C---CC-CC-CC--- 67 30949 0 0 P/P32.sdf 0.419 0.760 0.699 13 21 54.000 H21_C16_N3_O2 C--CCC-CCC---C-CCN---CC 68 33427 0 0 R/R46.sdf 0.417 0.700 0.680 15 28 56.000 H27_C23_N2_O_S_BR CCCCCC------CCCCCNC--CC 69 33487 0 0 R/R79.sdf 0.417 0.700 0.679 15 28 64.000 H27_C23_N2_O_S_BR CCCCCC------CCCCCNC--CC 70 4428 0 0 3/3OO.sdf 0.414 0.783 0.701 12 18 45.000 H21_C14_N2_O_BR CCCCCC-----NCC-C--C---C 71 24898 0 0 K/K6P.sdf 0.414 0.783 0.701 12 18 45.000 H21_C14_N2_O_I CCCCCC-----NCC-C--C---C 72 10069 0 0 8/8AD.sdf 0.412 0.714 0.713 14 25 62.000 H24_C20_N4_O CCCCCC-----NCC-CCNC--C- 73 19054 0 0 F/FDL.sdf 0.412 0.778 0.677 14 25 46.000 H23_C18_N3_O4 -C-CC--CCC-NCC-CC--COC- 74 22066 0 0 H/HXN.sdf 0.412 0.778 0.681 14 25 44.000 H25_C18_N6_BR CCCCCC---C---CCCCNC--C- 75 25542 0 0 K/KXZ.sdf 0.412 0.714 0.722 14 25 64.000 H21_C19_N2_O3_CL CCCCCC----cNCC-C--CCO-- 76 26078 0 0 L/L6E.sdf 0.412 0.778 0.699 14 25 52.000 H21_C17_N3_O5 CCCCCCNCCC---C-CC--C--- 77 21619 0 0 H/HIN.sdf 0.406 0.731 0.685 13 22 67.000 H21_C16_N2_O3_CL CCCCCC------C-CCCN---CC 78 22388 0 0 I/I32.sdf 0.406 0.800 0.710 13 22 62.000 H20_C16_N3_O2_I C--CCC-CCC---C-CCN---CC 79 37733 0 0 U/UQW.sdf 0.406 0.800 0.727 13 22 45.000 H20_C17_N2_O3 CCCCCCN--C--C--CC----CC 80 40771 0 0 X/XTK.sdf 0.406 0.800 0.687 13 22 58.000 H23_C17_N3_O2 C--CCC-CCC---C-CCN---CC 81 614 0 0 0/0LX.sdf 0.405 0.733 0.713 15 29 80.000 H28_C22_N2_O3_F2 CCCCCC-----NCC-CC--COCC 82 4876 0 0 4/40U.sdf 0.405 0.733 0.676 15 29 73.000 H33_C23_N2_O3_CL CCCCCC---Cc---CCCNCC--C 83 33346 0 0 R/R03.sdf 0.405 0.677 0.706 15 29 65.000 H30_C24_N3_O_BR CCCCCC------CCCCCNC--CC 84 823 0 0 0/0SV.sdf 0.400 0.815 0.688 14 26 50.000 H30_C20_N4_O2 CCCCCC--C--NC--CC-CCO-- 85 3261 0 0 2/2QG.sdf 0.400 0.750 0.727 14 26 57.000 H22_C19_N5_O_CL CCCCCC----c-CCCCCNC---- 86 6264 0 0 5/551.sdf 0.400 0.750 0.725 14 26 67.000 H23_C20_N2_O3_CL CCCCCC----cNCC-C--CCO-- 87 3250 0 0 2/2Q4.sdf 0.395 0.710 0.681 15 30 73.000 H35_C23_N2_O4_CL CCCCCC---Cc---CCCNCC--C 88 33731 0 0 R/RHL.sdf 0.389 0.786 0.737 14 27 75.000 H31_C22_N3_O_RH CCC-CCNCC---CC-CC-CC--- 89 18683 0 0 F/F1V.sdf 0.387 0.792 0.681 12 20 42.000 H22_C16_N2_O2 CCCCCC--CC--C---C-C--C- 90 1853 0 0 1/1LH.sdf 0.378 0.759 0.724 14 28 35.000 H29_C21_N3_O2_F_CL CCCCCC----cNCCCC-----CC 91 33347 0 0 R/R04.sdf 0.378 0.700 0.695 14 28 59.000 H23_C22_N3_O_F_BR -CC-CC--CC--CC-CCNC--CC 92 20886 0 0 G/GZD.sdf 0.375 0.833 0.745 12 21 58.000 H37_C19_N2 CCCCCC-----NCC-C--C---C 93 10918 0 0 8/8QY.sdf 0.371 0.778 0.694 13 25 66.000 H27_C19_N3_O2_S CCCCCC-----NCC--CN---CC 94 14753 0 0 B/BXL.sdf 0.371 0.714 0.721 13 25 44.000 H23_C20_N3_O2 ---CC--CCC-NCC-C--CCOC- 95 3267 0 0 2/2QN.sdf 0.366 0.697 0.682 15 33 70.000 H25_C22_N4_O6_I CCCCCC-----NCC-C-NCCOC- 96 6254 0 0 5/54R.sdf 0.364 0.731 0.724 12 22 48.000 H21_C18_N2_O_CL -C-CC--CCC---C-CCN---CC 97 11726 0 0 9/9N5.sdf 0.361 0.815 0.706 13 26 72.000 H21_C19_N3_O4 -CCCC--CCC--C-CCCN----C 98 15026 0 0 C/C48.sdf 0.359 0.710 0.675 14 30 69.000 H26_C22_N4_O4 CCCCCC-----NCC-CCNCC--- 99 25887 0 0 K/KXL.sdf 0.359 0.710 0.675 14 30 69.000 H28_C22_N4_O4 CCCCCC-----NCC-CCNCC--- 100 40323 0 0 W/W28.sdf 0.359 0.710 0.677 14 30 55.000 H30_C22_N4_O4 CCCCCC---C--C--CCNCCO-- 101 17437 0 0 E/E10.sdf 0.357 0.629 0.683 15 34 27.000 H42_C28_N4_O2 CC-CCC-CCC-NCC-CC-CC--- 102 4048 0 0 3/3D2.sdf 0.353 0.704 0.696 12 23 47.000 H24_C18_N4_O CCCCCC-----NCCCCC------ 103 4052 0 0 3/3D6.sdf 0.353 0.704 0.714 12 23 45.000 H24_C18_N4_O CCCCCC-----NCCCCC------ 104 4051 0 0 3/3D5.sdf 0.353 0.704 0.714 12 23 45.000 H24_C18_N4_O CCCCCC-----NCCCCC------ 105 23414 0 0 I/IRV.sdf 0.353 0.769 0.673 12 23 55.000 H21_C17_N3_O3 ---C--NCC---CC-CCNCCO-- 106 22794 0 0 I/IQB.sdf 0.351 0.613 0.681 13 27 40.000 H20_C20_N3_O2_S_BR C-CCCC-CCC-----CCN---CC 107 26521 0 0 L/LLZ.sdf 0.351 0.667 0.703 13 27 50.000 H28_C21_N2_O4 -CCCC--CCC--CCC-C-CC--- 108 28631 0 0 N/N9Q.sdf 0.351 0.667 0.694 13 27 48.000 H20_C20_N_O5_CL -CCCC---CCc-CC--C-CCO-- 109 41200 0 0 X/X08.sdf 0.351 0.786 0.696 13 27 44.000 H29_C19_N5_O2_S --CCC-NC-C--CC-CCNCC--- 110 34240 0 0 R/RXE.sdf 0.349 0.657 0.713 15 35 52.000 H22_C23_N4_O2_CL2_BR4 CCCCCC----cNCC-CCNCC--- 111 4019 0 0 3/3C6.sdf 0.343 0.679 0.693 12 24 44.000 H22_C18_N4_O2 CCCCCC-----NCCCCC------ 112 22964 0 0 I/IC6.sdf 0.343 0.808 0.697 12 24 50.000 H23_C18_N3_O3 CCCCCC-----NCC-CC-C---- 113 443 0 0 0/0FG.sdf 0.342 0.759 0.676 13 28 70.000 H28_C22_N3_O2_F CCCCCC-----NC-CCC----CC 114 22226 0 0 H/H6R.sdf 0.342 0.759 0.676 13 28 60.000 H23_C21_N3_O4 CCCCCC------C--CCNCCO-- 115 21987 0 0 H/HUN.sdf 0.342 0.759 0.698 13 28 44.000 H38_C24_N3_O CCCCCCN--C--C-CCC----C- 116 26932 0 0 L/L0X.sdf 0.342 0.759 0.674 13 28 58.000 H37_C22_N5_O ---CC-NCCC-NCC-C-NC--C- 117 19529 0 0 F/FSP.sdf 0.341 0.719 0.676 14 32 74.000 H29_C23_N4_O4_F CCCCCC--C---C--C--CCOCC 118 5867 0 0 4/4VA.sdf 0.333 0.655 0.685 12 25 24.000 H23_C19_N2_O2_F_CL CCCCCC----cNCCCC------- 119 11155 0 0 9/933.sdf 0.333 0.760 0.678 11 21 57.000 H22_C16_N4_O CC-CC-NC---NCCCC------- 120 13783 0 0 B/B49.sdf 0.333 0.793 0.683 13 29 47.000 H27_C22_N4_O2_F CCCCCCN--C----C-CNCC--- 121 21990 0 0 H/HUT.sdf 0.333 0.733 0.708 13 29 41.000 H39_C25_N3_O CCCCCC--CC--CC--C----CC 122 23075 0 0 I/IS5.sdf 0.333 0.697 0.682 14 33 74.000 H32_C24_N3_O5_F CCCCCC---C--C--C--CCOCC 123 23665 0 0 J/J60.sdf 0.333 0.793 0.683 13 29 47.000 H27_C22_N4_O2_CL CCCCCCN--C----C-CNCC--- 124 25751 0 0 K/KZR.sdf 0.333 0.733 0.675 13 29 54.000 H39_C23_N5_O ---CC-NCCC-NCC-CC--C-C- 125 40060 0 0 W/WY6.sdf 0.333 0.714 0.674 12 25 44.000 H22_C18_N6_O C--CC-NC-C-NCC-C--CC--- 126 40050 0 0 W/WWH.sdf 0.333 0.714 0.674 12 25 44.000 H28_C18_N6_O C--CC-NC-C-NCC-C--CC--- 127 40059 0 0 W/WXX.sdf 0.333 0.714 0.682 12 25 28.000 H28_C18_N6_O ---CCCNC-C-NCCC-C-C---- 128 6255 0 0 5/54S.sdf 0.326 0.583 0.683 14 34 68.000 H26_C26_N3_O4_CL CCCCCC----cNCC-C--CCO-- 129 15186 0 0 C/C98.sdf 0.326 0.583 0.684 14 34 69.000 H26_C26_N3_O4_CL CCCCCC----cNCC-C--CCO-- 130 21995 0 0 H/HUZ.sdf 0.325 0.710 0.690 13 30 44.000 H40_C25_N4_O CCCCCCN--C--C-CCC----C- 131 40254 0 0 W/WZQ.sdf 0.325 0.656 0.727 13 30 44.000 H31_C21_N5_O3_S --CCC-NC-C--CC-CCNCC--- 132 37646 0 0 U/U7S.sdf 0.316 0.724 0.682 12 27 39.000 H21_C20_N3_O_F_S_BR CCCCCC--C----C-CCNC---- 133 15881 0 0 C/CT2.sdf 0.314 0.704 0.676 11 23 59.000 H27_C19_N_O3 ---CC--CCC-----C--CCOCC 134 25599 0 0 K/KM3.sdf 0.311 0.639 0.683 14 36 73.000 H36_C26_N6_O2_S_FE CCCC-C--C--NCC-CCNCC--- 135 38710 0 0 V/VLV.sdf 0.308 0.759 0.690 12 28 44.000 H26_C20_N4_O3_S CCCCCC---C----C-CNCC--- 136 40799 0 0 X/XX5.sdf 0.308 0.759 0.680 12 28 51.000 H23_C19_N3_O4_CL2 -CCC----CCc-C-CCC-C---C 137 32896 0 0 Q/QXN.sdf 0.306 0.808 0.689 11 24 56.000 H29_C19_N3_O2 -C-CC--CCC-NCC-CC------ 138 14869 0 0 B/BOV.sdf 0.302 0.697 0.679 13 33 54.000 H27_C22_N5_O4_F2 CCCCCC---C--C--CCN-CO-- 139 23074 0 0 I/IRZ.sdf 0.302 0.697 0.682 13 33 42.000 H32_C24_N3_O5_CL -CCCC----Cc-C--CCNCCO-- 140 28674 0 0 N/NAZ.sdf 0.295 0.583 0.687 13 34 48.000 H25_C24_N7_O3 CC-C---CCC-NCC-C--CCO-- 141 32420 0 0 Q/QG1.sdf 0.295 0.676 0.681 13 34 50.000 H32_C24_N6_O2_S_FE --CCC-NC-C--CC-CCNCC--- 142 22519 0 0 I/ICX.sdf 0.293 0.710 0.695 12 30 54.000 H25_C23_N2_O4_I -C-CC--CCC---C-CC-CCO-- 143 29289 0 0 N/NVC.sdf 0.289 0.690 0.675 11 26 45.000 H25_C19_N3_O4 CCCCCC-------C-CCN--O-- 144 12471 0 0 A/A6B.sdf 0.289 0.611 0.692 13 35 44.000 H44_C27_N4_O3_S --CCC-NC-C--CC-CCNCC--- 145 24250 0 0 J/JUY.sdf 0.289 0.611 0.681 13 35 51.000 H25_C25_N5_O4_S CCCCC---C---CC-CCNCC--- 146 5811 0 0 4/4TM.sdf 0.278 0.704 0.675 10 23 44.000 H20_C17_N2_O3_S CCCCCC-----NCC-C------- 147 33461 0 0 R/R5V.sdf 0.278 0.769 0.685 10 23 44.000 H20_C16_N4_O3 CCCCCC-----NCC-C------- 148 35092 0 0 S/SLD.sdf 0.277 0.622 0.689 13 37 56.000 H28_C25_N5_O6_F CCCCCC------CC-CCNCC--- 149 5828 0 0 4/4U5.sdf 0.270 0.808 0.687 10 24 44.000 H22_C17_N4_O3 CCCCCC-----NCC-C------- 150 31059 0 0 P/P74.sdf 0.256 0.742 0.684 11 31 31.000 H36_C24_N3_O3_I CCCCCC-----------NCC-CC [ATOM_MATCHING] 1 |1 8|2 9|3 10|4 11|5 6|6 7|7 2|8 3|9 4|10 5|11 1|12 12|13 13|14 14|15 22|16 15|17 16|18 17|19 18|20 19|22 20|23 21 2 |1 8|2 9|3 10|4 11|5 6|6 7|7 2|8 3|9 4|10 5|11 1|12 12|13 13|14 14|15 22|16 15|17 16|18 17|19 18|20 19|22 20|23 21 3 |1 13|2 12|3 11|4 8|5 9|6 14|7 7|8 4|9 5|10 10|11 15|12 18|13 19|14 21|15 20|16 22|17 23|18 24|19 25|20 27|22 26|23 28 4 |1 13|2 12|3 11|4 8|5 9|6 14|7 7|8 4|9 5|10 10|11 26|12 15|13 16|14 18|15 17|16 19|17 20|18 21|19 23|20 25|22 22|23 24 5 |1 7|2 6|3 5|4 4|5 9|6 8|8 2|9 1|10 10|13 12|14 14|15 13|16 15|17 16|19 19|20 20|21 22|22 18 6 |1 8|2 10|3 7|4 5|5 6|6 11|8 2|9 3|10 12|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 7 |1 7|2 6|3 5|4 4|5 10|6 8|8 2|9 1|10 11|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 8 |1 4|2 3|3 2|4 7|5 6|6 5|8 9|9 10|10 11|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 9 |1 7|2 6|3 5|4 4|5 10|6 9|8 2|9 1|10 11|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 10 |1 8|2 6|3 5|4 4|5 10|6 9|8 2|9 1|10 11|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 11 |1 15|2 14|3 1|4 2|5 3|6 16|8 12|9 11|10 4|13 17|14 6|15 18|16 19|17 20|19 21|20 8|21 23|22 9 12 |1 8|2 7|3 6|4 5|5 10|6 9|8 2|9 1|10 11|13 13|14 15|15 14|16 16|17 17|19 20|20 21|21 23|22 19 13 |1 2|2 1|3 6|4 5|5 4|6 3|7 10|8 9|9 8|10 7|11 11|12 12|17 20|18 21|19 22|20 23|22 24|23 25 14 |1 16|2 14|3 13|4 12|5 18|6 17|8 21|9 20|11 15|13 9|14 8|16 7|17 6|18 3|19 2|20 1|22 4|23 5 15 |1 13|2 14|3 15|4 9|5 8|6 12|7 10|8 5|9 4|10 7|12 11|13 16|14 17|16 18|17 19|19 21|20 22 16 |1 7|2 6|3 5|4 10|5 9|6 8|8 3|9 2|10 1|14 12|16 13|17 15|18 16|22 17|23 19 17 |1 7|2 6|3 5|4 10|5 9|6 8|8 3|9 2|10 1|14 12|16 13|17 15|18 16|22 17|23 19 18 |1 6|2 7|3 8|4 9|5 13|6 4|7 5|8 1|9 2|10 3|15 11|16 23|17 22|18 19|19 21|20 20 19 |1 7|2 8|3 9|4 4|5 5|6 6|9 2|10 1|13 10|14 11|16 12|17 13|22 15|23 16 20 |1 12|2 13|3 14|4 15|5 10|6 11|9 8|11 21|13 6|14 5|16 4|17 3|18 16|19 1|20 2 21 |1 13|2 15|3 16|4 17|5 11|6 12|9 21|13 9|14 8|16 7|17 6|18 3|19 2|20 1|22 4|23 5 22 |1 14|2 13|3 12|4 17|5 16|6 15|8 8|9 6|10 2|13 18|14 19|16 20|17 21|19 23|20 24|21 11 23 |1 11|2 10|3 9|4 8|5 13|6 12|7 7|8 6|9 5|10 14|12 15|13 16|14 17|16 18|17 19|20 23|21 24|22 21 24 |1 22|4 4|5 14|6 17|7 16|8 3|9 2|10 1|13 12|14 11|16 10|17 9|18 8|22 6|23 7 25 |1 9|2 10|3 11|4 12|5 13|6 8|9 14|10 15|13 17|15 18|16 3|17 2|18 1|19 19|23 7 26 |1 8|2 9|3 10|4 11|5 12|6 13|9 14|10 15|13 17|15 18|16 3|17 2|18 1|19 19|23 7 27 |1 21|2 20|3 19|4 17|5 18|6 22|7 16|8 14|9 13|14 8|16 2|17 3|18 4|22 5|23 7 28 |1 8|2 9|3 10|4 1|5 2|6 3|10 5|11 14|13 6|14 7|16 16|17 17|18 18|20 22|21 25|22 19 29 |1 10|2 9|3 8|4 7|5 12|6 11|9 3|10 1|13 13|14 15|16 14|17 16|22 18|23 19 30 |1 2|2 1|3 6|4 5|5 4|6 3|9 8|10 7|13 12|14 13|16 14|17 15|22 17|23 18 31 |1 8|2 7|3 6|4 5|5 10|6 9|9 1|10 11|13 13|14 14|16 2|17 15|22 16|23 4 32 |1 4|2 3|3 2|4 1|5 6|6 5|12 9|13 10|14 12|15 11|16 13|19 17|20 18|22 15 33 |1 4|2 3|3 2|4 1|5 6|6 5|12 9|13 10|14 12|15 11|16 13|19 17|20 18|22 15 34 |1 1|2 2|3 3|4 4|5 5|6 6|10 10|11 12|13 14|14 15|16 16|17 17|18 18|20 23|21 24|22 19 35 |1 20|3 18|6 19|7 15|8 13|9 12|10 11|12 10|13 8|14 7|16 6|17 2|18 3|22 4|23 5 36 |1 3|2 4|3 5|4 6|5 7|6 1|9 9|10 8|13 2|14 22|16 23|17 24|22 26|23 27 37 |1 16|2 17|3 18|4 19|5 14|6 15|9 11|10 12|13 9|14 8|16 7|17 6|19 4|20 3 38 |1 15|2 12|3 11|4 10|5 17|6 16|7 14|10 8|13 6|16 5|17 4|19 1|22 3 39 |1 24|2 25|3 26|4 27|5 22|6 23|7 1|8 4|9 15|10 21|13 6|14 7|16 9|17 10|22 12|23 13 40 |1 22|2 21|3 19|4 17|5 18|6 20|8 1|9 2|10 4|14 7|15 6|16 8|17 9|18 24|19 10|20 11 41 |1 21|2 11|3 20|4 14|5 23|6 15|10 24|12 17|13 9|15 8|16 7|17 5|19 10|20 6|22 3 42 |1 17|4 13|5 12|6 16|7 14|8 15|9 10|10 11|13 7|14 6|16 5|17 4|18 2|19 1|22 3 43 |1 21|2 11|3 20|4 14|5 23|6 15|10 24|12 17|13 9|15 8|16 7|17 5|19 10|20 6|22 3 44 |1 2|2 3|3 4|4 5|5 6|6 1|7 17|10 8|13 10|15 11|16 12|17 13|19 15|22 16 45 |1 2|2 3|3 4|4 5|5 6|6 1|7 16|8 7|9 8|10 9|14 11|16 12|17 13|23 15 46 |1 16|2 17|3 18|4 19|5 14|6 15|9 11|10 12|13 9|14 8|16 7|17 6|19 4|20 3 47 |1 17|2 19|3 16|4 11|5 9|6 12|7 15|8 1|9 13|10 10|13 4|14 5|16 6|17 7 48 |1 12|2 10|3 9|4 8|5 14|6 13|7 7|8 6|9 5|10 15|11 11|12 16|13 17|14 18|16 19|17 20|20 24|21 25|22 22 49 |1 2|2 1|3 30|4 5|5 4|6 3|7 31|8 6|9 11|10 12|11 37|12 32|13 13|14 14|16 15|17 16|20 19|21 36|22 18 50 |1 11|2 10|3 9|4 8|5 13|6 12|8 6|9 5|10 4|13 2|15 1|16 14|17 15|18 26|19 16|22 17 51 |1 5|2 6|3 7|4 8|5 3|6 4|7 9|8 10|9 12|10 2|13 14|14 15|16 17|17 18|22 20|23 21 52 |1 22|2 21|3 20|4 19|5 24|6 23|9 17|10 16|13 10|15 11|17 7|19 5|20 3|21 4|22 26|23 28 53 |1 5|2 7|3 17|4 18|5 16|6 6|8 11|9 20|10 14|17 13|18 24|19 9|20 1|22 10|23 2 54 |1 16|2 14|3 13|4 12|5 18|6 17|10 19|11 15|13 9|14 8|16 7|17 6|19 4|20 3 55 |1 14|2 15|3 17|4 20|5 19|6 16|8 13|9 11|13 10|14 7|16 9|17 6|19 25|20 5|21 24 56 |1 6|2 7|3 15|4 12|5 11|6 3|9 2|10 10|12 21|13 4|15 14|16 18|17 17|19 9|22 19 57 |2 18|3 19|4 14|5 9|8 12|9 13|10 8|13 2|14 3|16 4|17 5|18 21|22 22|23 23 58 |1 19|2 20|3 16|4 15|5 17|6 18|9 13|10 12|13 2|16 4|17 5|19 9|22 10 59 |3 1|4 8|5 7|6 6|8 11|9 12|10 13|13 14|16 17|17 16|18 2|22 18|23 20 60 |4 16|5 12|8 18|9 19|10 13|14 7|15 15|16 6|17 5|19 2|20 1|21 20|22 4 61 |1 14|2 13|3 1|4 12|5 11|6 2|13 9|14 8|16 7|17 6|19 4|20 3|21 18 62 |1 10|2 9|3 8|4 7|5 12|6 11|9 3|10 1|13 13|14 15|16 14|17 16|19 18|20 19 63 |1 21|2 20|3 19|4 17|5 18|6 22|8 15|9 14|10 11|15 13|16 8|17 7|19 5|20 4 64 |1 1|2 2|3 24|4 3|5 4|6 5|13 23|14 22|16 7|17 8|18 20|19 9|20 10|21 17 65 |2 24|3 17|4 12|5 11|7 13|8 14|10 10|12 9|13 8|14 7|16 6|17 5|22 3|23 2 66 |1 4|2 3|3 2|4 1|5 6|6 5|9 8|13 11|14 12|16 13|17 14|19 16|20 17 67 |1 18|4 15|5 16|6 19|8 13|9 12|10 11|14 9|16 2|17 4|18 5|22 6|23 21 68 |1 14|2 17|3 18|4 19|5 12|6 13|13 8|14 7|15 9|16 6|17 5|18 4|19 28|22 3|23 2 69 |1 14|2 18|3 19|4 20|5 12|6 13|13 8|14 7|15 9|16 6|17 5|18 4|19 28|22 3|23 2 70 |1 4|2 3|3 2|4 6|5 7|6 5|12 10|13 11|14 12|16 13|19 17|23 18 71 |1 13|2 14|3 2|4 3|5 4|6 9|12 1|13 6|14 15|16 7|19 11|23 12 72 |1 1|2 2|3 3|4 4|5 12|6 11|12 18|13 20|14 21|16 22|17 23|18 19|19 24|22 25 73 |2 4|4 7|5 8|8 10|9 11|10 12|12 13|13 14|14 16|16 18|17 19|20 23|21 24|22 21 74 |1 2|2 4|3 5|4 6|5 7|6 3|10 8|14 20|15 19|16 21|17 22|18 23|19 24|22 25 75 |1 3|2 2|3 12|4 13|5 11|6 10|11 1|12 15|13 16|14 17|16 18|19 22|20 23|21 25 76 |1 7|2 8|3 9|4 10|5 11|6 6|7 19|8 12|9 13|10 1|14 3|16 15|17 4|20 17 77 |1 17|2 16|3 15|4 14|5 13|6 18|13 3|15 2|16 6|17 7|18 8|22 9|23 10 78 |1 17|4 14|5 15|6 18|8 12|9 11|10 10|14 8|16 2|17 3|18 4|22 5|23 20 79 |1 19|2 20|3 4|4 1|5 2|6 3|7 18|10 16|13 14|16 12|17 9|22 6|23 5 80 |1 3|4 5|5 10|6 9|8 7|9 8|10 11|14 13|16 14|17 16|18 17|22 18|23 21 81 |1 16|2 15|3 14|4 13|5 12|6 17|12 10|13 9|14 8|16 7|17 6|20 2|21 1|22 19|23 20 82 |1 18|2 13|3 14|4 15|5 16|6 17|10 19|11 12|15 9|16 10|17 11|18 27|19 1|20 29|23 7 83 |1 19|2 18|3 14|4 13|5 12|6 20|13 8|14 7|15 9|16 6|17 5|18 4|19 29|22 3|23 2 84 |1 25|2 23|3 22|4 21|5 20|6 26|9 19|12 10|13 2|16 4|17 5|19 7|20 8|21 9 85 |1 4|2 3|3 2|4 1|5 6|6 5|11 26|13 9|14 10|15 8|16 11|17 12|18 18|19 13 86 |1 10|2 11|3 19|4 7|5 8|6 9|11 17|12 20|13 5|14 4|16 21|19 23|20 1|21 24 87 |1 3|2 2|3 4|4 5|5 6|6 7|10 8|11 1|15 13|16 17|17 19|18 23|19 24|20 26|23 22 88 |1 19|2 18|3 17|5 21|6 20|7 16|8 22|9 23|13 3|14 4|16 5|17 6|19 8|20 9 89 |1 1|2 2|3 3|4 18|5 8|6 9|9 20|10 15|13 13|17 5|19 6|22 7 90 |1 16|2 17|3 19|4 27|5 14|6 15|11 18|12 4|13 5|14 7|15 6|16 8|22 11|23 12 91 |2 19|3 15|5 18|6 17|9 11|10 10|13 8|14 7|16 6|17 5|18 4|19 28|22 3|23 2 92 |1 17|2 16|3 15|4 8|5 13|6 10|12 20|13 19|14 5|16 4|19 2|23 18 93 |1 16|2 15|3 14|4 13|5 12|6 17|12 22|13 10|14 9|17 1|18 20|22 2|23 8 94 |4 24|5 25|8 22|9 21|10 20|12 5|13 19|14 18|16 17|19 13|20 12|21 3|22 15 95 |1 5|2 3|3 2|4 1|5 7|6 6|12 10|13 11|14 12|16 13|18 19|19 15|20 16|21 18|22 20 96 |2 16|4 8|5 9|8 6|9 5|10 17|14 3|16 2|17 19|18 20|22 1|23 22 97 |2 2|3 1|4 5|5 9|8 6|9 7|10 8|13 12|15 13|16 15|17 16|18 22|23 17 98 |1 19|2 18|3 17|4 16|5 15|6 20|12 5|13 12|14 11|16 10|17 9|18 7|19 24|20 25 99 |1 19|2 18|3 17|4 16|5 15|6 20|12 5|13 12|14 11|16 10|17 9|18 7|19 24|20 25 100 |1 13|2 14|3 15|4 16|5 11|6 12|10 10|13 7|16 5|17 18|18 20|19 21|20 29|21 30 101 |1 19|2 14|4 16|5 17|6 18|8 24|9 23|10 22|12 25|13 26|14 34|16 33|17 32|19 30|20 29 102 |1 7|2 2|3 3|4 10|5 9|6 8|12 14|13 15|14 19|15 16|16 20|17 21 103 |1 2|2 19|3 6|4 7|5 17|6 18|12 16|13 10|14 11|15 9|16 12|17 13 104 |1 8|2 7|3 10|4 11|5 12|6 9|12 14|13 15|14 19|15 16|16 20|17 21 105 |4 17|7 20|8 16|9 15|13 13|14 12|16 11|17 1|18 18|19 2|20 10|21 23 106 |1 8|3 6|4 5|5 10|6 9|8 3|9 2|10 1|16 15|17 16|18 17|22 18|23 19 107 |2 6|3 4|4 11|5 12|8 21|9 14|10 13|13 24|14 23|15 25|17 18|19 19|20 16 108 |2 1|3 2|4 15|5 5|9 9|10 10|11 14|13 11|14 12|17 13|19 22|20 23|21 25 109 |3 19|4 18|5 16|7 24|8 17|10 15|13 13|14 12|16 11|17 10|18 22|19 9|20 8 110 |1 2|2 1|3 6|4 5|5 4|6 3|11 34|12 24|13 9|14 10|16 11|17 12|18 25|19 13|20 14 111 |1 8|2 7|3 10|4 11|5 12|6 9|12 15|13 16|14 20|15 17|16 21|17 22 112 |1 17|2 16|3 15|4 14|5 13|6 18|12 21|13 9|14 8|16 7|17 6|19 4 113 |1 24|2 23|3 22|4 21|5 20|6 25|12 27|13 11|15 10|16 7|17 2|22 4|23 6 114 |1 9|2 8|3 7|4 6|5 5|6 10|13 1|16 14|17 16|18 26|19 25|20 27|21 28 115 |1 7|2 20|3 21|4 4|5 5|6 6|7 23|10 19|13 17|15 9|16 8|17 26|22 28 116 |4 17|5 16|7 18|8 27|9 28|10 15|12 5|13 6|14 7|16 8|18 11|19 10|22 12 117 |1 18|2 16|3 15|4 14|5 13|6 19|9 22|13 10|16 7|19 31|20 23|21 24|22 4|23 3 118 |1 15|2 16|3 17|4 25|5 13|6 14|11 2|12 6|13 7|14 9|15 8|16 10 119 |1 3|2 2|4 5|5 6|7 9|8 8|12 14|13 16|14 17|15 21|16 20 120 |1 6|2 2|3 3|4 14|5 7|6 4|7 18|10 8|15 11|17 10|18 19|19 36|20 37 121 |1 12|2 13|3 14|4 9|5 10|6 11|9 8|10 7|13 5|14 15|17 4|22 2|23 1 122 |1 23|2 22|3 21|4 20|5 19|6 24|10 17|13 15|16 4|19 1|20 6|21 33|22 2|23 5 123 |1 22|2 24|3 25|4 26|5 20|6 21|7 27|10 19|15 13|17 9|18 8|19 7|20 6 124 |4 2|5 1|7 9|8 12|9 11|10 10|12 19|13 20|14 21|16 22|17 23|20 13|22 14 125 |1 8|4 17|5 1|7 23|8 18|10 2|12 20|13 3|14 6|16 5|19 10|20 11 126 |1 6|4 5|5 13|7 23|8 4|10 12|12 20|13 11|14 10|16 2|19 1|20 8 127 |4 16|5 17|6 18|7 22|8 7|10 1|12 20|13 10|14 11|15 9|17 12|19 14 128 |1 5|2 6|3 7|4 3|5 4|6 15|11 13|12 16|13 1|14 17|16 18|19 22|20 23|21 24 129 |1 3|2 2|3 12|4 13|5 11|6 10|11 1|12 15|13 16|14 17|16 18|19 22|20 23|21 24 130 |1 1|2 2|3 3|4 21|5 5|6 22|7 29|10 19|13 7|15 12|16 23|17 24|22 26 131 |3 21|4 20|5 12|7 26|8 13|10 11|13 9|14 8|16 7|17 6|18 24|19 5|20 4 132 |1 25|2 24|3 23|4 22|5 27|6 26|9 11|14 5|16 9|17 8|18 12|19 7 133 |4 14|5 13|8 16|9 17|10 12|16 7|19 5|20 22|21 23|22 3|23 2 134 |1 34|2 35|3 36|4 32|6 33|9 26|12 21|13 19|14 17|16 15|17 20|18 16|19 14|20 13 135 |1 6|2 19|3 5|4 4|5 3|6 20|10 11|15 9|17 13|18 23|19 14|20 15 136 |2 27|3 26|4 21|9 16|10 15|11 28|13 10|15 11|16 4|17 5|19 7|23 8 137 |2 21|4 13|5 14|8 11|9 10|10 9|12 8|13 7|14 1|16 4|17 5 138 |1 19|2 2|3 20|4 3|5 16|6 17|10 1|13 13|16 11|17 22|18 24|20 30|21 31 139 |2 21|3 20|4 19|5 17|10 16|11 33|13 14|16 5|17 1|18 26|19 7|20 6|21 28 140 |1 16|2 14|4 12|8 11|9 9|10 8|12 18|13 7|14 6|16 5|19 21|20 22|21 2 141 |3 12|4 11|5 1|7 9|8 8|10 14|13 16|14 17|16 18|17 19|18 22|19 20|20 23 142 |2 3|4 6|5 7|8 10|9 9|10 8|14 14|16 15|17 16|19 18|20 19|21 20 143 |1 24|2 25|3 26|4 21|5 20|6 23|14 2|16 3|17 8|18 9|21 12 144 |3 25|4 23|5 22|7 24|8 20|10 27|13 30|14 31|16 32|17 33|18 35|19 19|20 18 145 |1 5|2 17|3 16|4 4|5 6|9 3|13 13|14 12|16 1|17 11|18 26|19 10|20 9 146 |1 15|2 18|3 17|4 16|5 13|6 14|12 7|13 5|14 2|16 4 147 |1 15|2 18|3 17|4 16|5 13|6 14|12 7|13 5|14 2|16 4 148 |1 1|2 2|3 5|4 16|5 17|6 3|13 20|14 21|16 22|17 23|18 24|19 25|20 26 149 |1 15|2 18|3 17|4 16|5 13|6 14|12 7|13 5|14 2|16 4 150 |1 1|2 9|3 14|4 15|5 6|6 13|18 11|19 18|20 19|22 20|23 21 [SUPERPOSITION] #[rank(1)] [Natompair(2)] [RMSD(3)] #[rot_axisX(4)] [rot_axisY(5)] 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