#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/D00570.sdf -osc ./DKCOMBU_PDBLIG_20240403/D00570 #DATE_START Apr 9,2024 3:4:25 #DATE_END Apr 9,2024 3:4:34 #COMP_TIME_PROGRESS 0.209404 seconds #COMP_TIME 9.496924 seconds #QUERY_FILENAME ./SDF_2D/D00570.sdf #QUERY_NAME D00570 #QUERY_FILETYPE S #QUERY_MOLFORMULA C22_N_O6 #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_20240403.des #NMOL_IN_LIBRARY 43067 #NMOL_SELECTED_BY_DESCRIPTORS 34358 #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]:CCCCCCCCCCOOOCCCCCCCCCOOCNCCO # [ring_for_query]:aaaaaaaaaa aaaaaa # [atom_number_for_query]: 11111111112222222222 # :12345678901234567890123456789 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :----------------------------- 1 26588 0 0 L/LOC.sdf 1.000 1.000 1.000 29 29 0.000 H25_C22_N_O6 CCCCCCCCCCOOOCCCCCCCCCOOCNCCO 2 15667 0 0 C/CN2.sdf 0.967 0.967 0.969 29 30 7.000 H25_C22_N_O6_S CCCCCCCCCCOOOCCCCCCCCCOOCNCCO 3 8650 0 0 7/71P.sdf 0.933 0.933 0.933 28 29 4.000 H25_C22_N_O5_S CCCCCCCCCCOOOCCCCCCCCCO-CNCCO 4 26599 0 0 L/LON.sdf 0.931 0.931 0.931 27 27 14.000 H25_C21_N_O5 CCCCCCCCCCOOOCCCCCCCCCOOCNC-- 5 3330 0 0 2/2SJ.sdf 0.900 0.900 0.906 27 28 5.000 H23_C21_N_O6 CCCCCCCCCCOOOCCCCCCCCCO--NCCO 6 10673 0 0 8/8WB.sdf 0.759 0.759 0.758 22 22 34.000 H18_C17_O5 -CC-C-CCCCOOOCCCCCCCCCOOC---- 7 28489 0 0 N/N3Z.sdf 0.758 0.871 0.872 25 29 17.000 H25_C23_N_O5 CCCCCCCCCCOOOCC--CCCCC--CNCCO 8 29440 0 0 N/N9B.sdf 0.742 0.862 0.838 23 25 6.000 H20_C20_O5 CCC-C-CCCCOOOCCCCCCCCCOOC---- 9 1121 0 0 0/08V.sdf 0.528 0.833 0.797 19 26 56.000 H25_C21_N_O4 CCC-C-CCCC-OOC--CCCCC--OC-C-- 10 32025 0 0 P/P4V.sdf 0.528 0.774 0.697 19 26 50.000 H25_C21_N_O4 CCCC--CCCC-OOCC-CCCCC--OC---- 11 24566 0 0 J/JPU.sdf 0.500 0.781 0.702 19 28 42.000 H26_C22_N2_O4 CCC-C-CCCC-OOC-CCCCCC--OC---- 12 16456 0 0 D/D9C.sdf 0.486 0.774 0.746 18 26 77.000 H19_C20_N_O5 -CC-CCCCCCOO---CC-C-CC-OC-C-- 13 18612 0 0 E/EBZ.sdf 0.486 0.733 0.680 17 23 36.000 H27_C19_N_O3 CCCC--CCCC-OOCC--CCCC---C---- 14 42087 0 0 Y/YHL.sdf 0.486 0.733 0.680 17 23 36.000 H27_C19_N_O3 CCCC--CCCC-OOCC--CCCC---C---- 15 20358 0 0 G/GHT.sdf 0.472 0.767 0.721 17 24 43.000 H19_C19_N_O4 -CC-CCCCCCO--C--CCC--COOC---- 16 16237 0 0 D/D2M.sdf 0.457 0.700 0.676 16 22 54.000 H18_C16_O6 --C---C-CCOO--CCCCC-CCOOC---- 17 32449 0 0 Q/QHG.sdf 0.447 0.719 0.687 17 26 78.000 H25_C22_N_O3 CCCCC-CCCC---C-CCCC-----C-CC- 18 40168 0 0 W/WIL.sdf 0.444 0.793 0.721 16 23 47.000 H16_C19_O4 CCCC-CCCCC-O---CC-C-C--OC---- 19 8514 0 0 6/6ZR.sdf 0.436 0.867 0.715 17 27 60.000 H23_C20_N_O6 -CCCCCCCCCOOO----CCCCC------- 20 9417 0 0 7/7QN.sdf 0.436 0.697 0.685 17 27 77.000 H27_C23_N_O3 CCCCC-CCCC---C-CCCC-----C-CC- 21 9932 0 0 8/84F.sdf 0.436 0.867 0.715 17 27 60.000 H23_C20_N_O6 -CCCCCCCCCOOO----CCCCC------- 22 38523 0 0 V/VQI.sdf 0.436 0.697 0.685 17 27 70.000 H27_C23_N_O3 CCCCC-CCCC---C-CCCC-----C-CC- 23 11181 0 0 9/93X.sdf 0.425 0.839 0.723 17 28 30.000 H23_C20_N_O7 CC--CC--CC--O--CCCCC--OOC-C-O 24 12065 0 0 9/9ZC.sdf 0.425 0.781 0.685 17 28 41.000 H23_C21_N3_O4 -C--CC--CC---CCCCC-C---OCNCCO 25 21267 0 0 H/H68.sdf 0.421 0.742 0.680 16 25 35.000 H23_C20_N_O4 CCC-C---CC--OC-CCCCC--OOC---- 26 18372 0 0 E/EX5.sdf 0.419 0.794 0.759 18 32 83.000 H28_C24_N2_O6 -CC--CCCCC-OOCCC-CCCC------CO 27 18238 0 0 E/ESM.sdf 0.417 0.700 0.676 15 22 55.000 H26_C19_O3 -C-C-CC-CC---CCCCCC---OOC---- 28 41198 0 0 X/XPK.sdf 0.410 0.833 0.716 16 26 73.000 H35_C23_N_O2 CCCCCCCCCC--O-C-CC-C----C---- 29 34232 0 0 R/RYK.sdf 0.409 0.771 0.697 18 33 53.000 H28_C24_N2_O7 CCCCC-CCCCO--C--CCC--C-OC--C- 30 26586 0 0 L/LOA.sdf 0.405 0.735 0.698 17 30 77.000 H42_C26_O4 CCCCCCCCCC--O-CC-CCC----C---- 31 34697 0 0 S/S5H.sdf 0.405 0.735 0.707 17 30 79.000 H38_C25_O5 CCCCCCCCCC--O-CC-CCC----C---- 32 29238 0 0 N/NTH.sdf 0.400 0.750 0.686 16 27 89.000 H30_C22_O5 CCCCCCCCCC----CC-CC----OC---- 33 26398 0 0 L/LHP.sdf 0.395 0.714 0.689 17 31 79.000 H44_C27_O4 CCCCCCCCCC--O-CC-CCC----C---- 34 33810 0 0 R/RLY.sdf 0.395 0.818 0.704 17 31 69.000 H30_C23_N2_O5_S -CC--CCCCC-OOC-C-CCCC-O-C---- 35 26760 0 0 L/LUI.sdf 0.390 0.727 0.685 16 28 66.000 H25_C22_N3_O3 CCC-C-CCCC-O-CCCC---C-----CC- 36 27762 0 0 M/MKM.sdf 0.390 0.781 0.700 16 28 61.000 H41_C25_N_O2 CCCCCCCCCC--O-CC-C-C--O------ 37 36233 0 0 T/TH2.sdf 0.390 0.781 0.708 16 28 90.000 H32_C23_O5 CCCCCCCCCC----CC-CC----OC---- 38 5812 0 0 4/4TN.sdf 0.381 0.758 0.721 16 29 82.000 H30_C25_O4 -CC-CCCCCC---C--CCC---O-C-CC- 39 7232 0 0 5/5H0.sdf 0.381 0.812 0.729 16 29 66.000 H26_C22_N2_O4_S CC--CC--CC---CCCCC-----OC-CCO 40 15193 0 0 C/C9F.sdf 0.381 0.812 0.729 16 29 66.000 H26_C22_N2_O4_S CC--CC--CC---CCCCC-----OC-CCO 41 16394 0 0 D/D7F.sdf 0.381 0.758 0.679 16 29 72.000 H26_C23_N2_O4 CCC-CCCCCC-O---CCCC-C---C---- 42 16358 0 0 D/D6C.sdf 0.381 0.812 0.729 16 29 66.000 H26_C22_N2_O4_S CC--CC--CC---CCCCC-----OC-CCO 43 29546 0 0 N/NE4.sdf 0.378 0.759 0.676 14 22 65.000 H30_C20_O2 CCC-CCCCCC---CCCC-----O------ 44 4699 0 0 3/3WQ.sdf 0.375 0.719 0.675 15 26 69.000 H21_C20_N_O4_S -CC-C-CCCC---C--CC-----OC-CCO 45 17786 0 0 E/ECO.sdf 0.375 0.719 0.714 15 26 62.000 H25_C20_N_O5 CC-CCCCC-C---CC--CC---O--N-C- 46 19912 0 0 G/G29.sdf 0.375 0.833 0.749 15 26 76.000 H28_C23_O3 -C-C-CC-CC---CCCCCC---O---CC- 47 7052 0 0 5/5TN.sdf 0.372 0.735 0.702 16 30 83.000 H32_C26_O4 -CC-CCCCCC---C--CCC---O-C-CC- 48 15495 0 0 C/CI2.sdf 0.368 0.733 0.680 14 23 72.000 H32_C21_O2 CCCCC-CCCC---C--CCC-----C---- 49 17835 0 0 E/EED.sdf 0.368 0.733 0.697 14 23 71.000 H28_C20_O3 CCCCCCCCCC----CC--C---O------ 50 4286 0 0 3/3KL.sdf 0.366 0.750 0.688 15 27 76.000 H38_C24_O3 CCCCCCCCCC----C-CCC-----C---- 51 5650 0 0 4/4OA.sdf 0.366 0.750 0.688 15 27 76.000 H40_C24_O3 CCCCCCCCCC----C-CCC-----C---- 52 21014 0 0 G/GE7.sdf 0.366 0.750 0.700 15 27 84.000 H25_C23_N_O3 -CC-CCCCCC---CCCC-------C-C-O 53 20603 0 0 G/GQD.sdf 0.366 0.697 0.686 15 27 72.000 H27_C23_N_O3 CCCC--CCCC---C-CC-C-----C-CC- 54 21490 0 0 H/HE7.sdf 0.366 0.750 0.686 15 27 87.000 H28_C22_O5 CCCCC-CCCC---C--CCC----OC---- 55 23532 0 0 J/J0W.sdf 0.366 0.697 0.680 15 27 78.000 H27_C23_N_O3 CCCC--CCCC---C-CC-C-----C-CC- 56 16170 0 0 D/D0O.sdf 0.364 0.714 0.681 16 31 72.000 H42_C25_O5_S CCCCCCCCCC--O-C-CCC-----C---- 57 34880 0 0 S/SD1.sdf 0.362 0.778 0.690 17 35 53.000 H31_C27_N3_O5 -CC-CCCCCCOOO----CCCCC------O 58 4484 0 0 3/3QC.sdf 0.359 0.767 0.687 14 24 61.000 H24_C20_N2_O2 CCC-C-CCCC---C-CCCC---O------ 59 17079 0 0 D/DRQ.sdf 0.359 0.767 0.692 14 24 65.000 H30_C22_O2 -C-C-CC-CC---CCCCCC---O-C---- 60 40267 0 0 W/WSR.sdf 0.356 0.694 0.675 16 32 72.000 H41_C25_O5_F_S CCCCCCCCCC--O-C-CCC-----C---- 61 16018 0 0 C/CX7.sdf 0.350 0.742 0.676 14 25 76.000 H34_C21_O4 C-CCCCC-CC---C---CCC---OC---- 62 19664 0 0 F/FXB.sdf 0.350 0.800 0.678 14 25 68.000 H21_C21_N_O3 -CC-C-CCCC-O-C--CCC-C-O------ 63 21432 0 0 H/HCD.sdf 0.349 0.706 0.684 15 29 73.000 H46_C27_O2 CCCCCCCCCC----CC-CC-----C---- 64 21421 0 0 H/HC2.sdf 0.349 0.706 0.684 15 29 73.000 H46_C27_O2 CCCCCCCCCC----CC-CC-----C---- 65 33736 0 0 R/RHQ.sdf 0.348 0.676 0.675 16 33 67.000 H31_C28_N2_O3 -CC-C-CCCC---C-CCCCC----C-C-O 66 33601 0 0 R/RCG.sdf 0.347 0.737 0.678 17 37 86.000 H31_C29_N_O7 CC--CC--CC--OCCCCC-C---OC-C-O 67 36959 0 0 T/T7F.sdf 0.341 0.719 0.703 14 26 78.000 H26_C22_N2_O2 C-CCCCCCCC-----CCCC--C------- 68 38172 0 0 U/UJX.sdf 0.341 0.719 0.677 14 26 38.000 H18_C19_N2_O5 -CC-C---CC---CC--CC---O--NCCO 69 2843 0 0 2/2DC.sdf 0.341 0.686 0.677 15 30 74.000 H46_C27_O3 CCCCCCCCCC----CC-CC-----C---- 70 9916 0 0 8/83T.sdf 0.341 0.735 0.680 15 30 69.000 H31_C24_N3_O3 CC-CCC--CC--------CC--OOC-CCO 71 10986 0 0 8/85O.sdf 0.341 0.788 0.704 15 30 72.000 H31_C24_N2_O4 -CC-CCCCCC-O-CC--C--C-----C-O 72 15472 0 0 C/CHC.sdf 0.341 0.686 0.682 15 30 87.000 H44_C26_O4 CC-CCCCC-C---CC--CCC--O----C- 73 25835 0 0 K/K16.sdf 0.340 0.703 0.682 16 34 33.000 H38_C28_N2_O4 CCCC--CCCC-OOCC--CCCC-------- 74 966 0 0 0/0XJ.sdf 0.333 0.806 0.744 14 27 55.000 H30_C24_O3 -C-CCCC-CC-----CCCC---O---CC- 75 1413 0 0 1/17H.sdf 0.333 0.733 0.682 13 23 54.000 H28_C21_O2 -CCCCC-CCC---CC-----CC------O 76 3760 0 0 3/34G.sdf 0.333 0.684 0.676 16 35 33.000 H40_C29_N2_O4 CCCC--CCCC-OOCC--CCCC-------- 77 5722 0 0 4/4QM.sdf 0.333 0.750 0.681 14 27 69.000 H42_C24_O3 -CC-CCCCCC---CCC--CC--O------ 78 10273 0 0 8/8J2.sdf 0.333 0.714 0.679 15 31 87.000 H29_C24_N3_O4 --CC-CCC-C---C---CCCC----NCCO 79 10488 0 0 8/8Q6.sdf 0.333 0.750 0.689 14 27 70.000 H21_C20_N_O6 ----CCCCC--O--C---CCC-OOC--C- 80 12036 0 0 9/9YE.sdf 0.333 0.750 0.693 14 27 70.000 H25_C23_N_O3 -CC-C-CCCC-O-C--CCC-C-O------ 81 25516 0 0 K/KWT.sdf 0.333 0.765 0.719 15 31 72.000 H24_C23_O8 -C---CC--C-O-CCCCC--C-O---CCO 82 29085 0 0 N/NOG.sdf 0.333 0.733 0.682 13 23 54.000 H28_C21_O2 -CCCCC-CCC---CC-----CC------O 83 29953 0 0 O/OCW.sdf 0.333 0.778 0.699 16 35 63.000 H22_C24_O11 -CC-CCCCCC--OC--C--CC-OOC---- 84 31128 0 0 P/P9N.sdf 0.333 0.733 0.680 13 23 49.000 H34_C21_O2 -CCCCC--CC---CC---C-------CCO 85 31527 0 0 P/PLO.sdf 0.333 0.733 0.680 13 23 49.000 H32_C21_O2 -CCCCC--CC---CC---C-------CCO 86 35341 0 0 S/STR.sdf 0.333 0.733 0.680 13 23 49.000 H30_C21_O2 -CCCCC--CC---CC---C-------CCO 87 42063 0 0 Y/Y4B.sdf 0.333 0.733 0.680 13 23 46.000 H34_C21_O2 -CCCCC-CCC---CC--CC-C-------- 88 42136 0 0 Y/YAT.sdf 0.333 0.684 0.676 16 35 33.000 H40_C29_N2_O4 CCCC--CCCC-OOCC--CCCC-------- 89 15894 0 0 C/CTF.sdf 0.326 0.727 0.675 14 28 35.000 H28_C21_N2_O4_S -CCCCC--CC--OCC---CC------CC- 90 22878 0 0 I/IU5.sdf 0.326 0.727 0.687 14 28 71.000 H40_C24_O4 -CC-CCCCCC---CCC--CC--O------ 91 24048 0 0 J/JN3.sdf 0.326 0.727 0.687 14 28 71.000 H40_C24_O4 -CC-CCCCCC---CCC--CC--O------ 92 36469 0 0 T/TQ2.sdf 0.326 0.727 0.695 14 28 75.000 H27_C24_N_O3 -CCC--CCCC---C-C-CC-----C-C-O 93 40268 0 0 W/WU5.sdf 0.326 0.727 0.680 14 28 74.000 H41_C25_O2_F CCCCC-CCCC---C--CCC-----C---- 94 41066 0 0 X/XYV.sdf 0.326 0.727 0.682 14 28 111.000 H30_C22_O6 C-CCCCCCCC---C-------C----CCO 95 42172 0 0 Y/Y9J.sdf 0.326 0.629 0.678 14 28 64.000 H34_C23_O5 --C-C-CC-C-O-C---CC-C-O---CCO 96 1582 0 0 1/1CA.sdf 0.325 0.710 0.676 13 24 65.000 H30_C21_O3 CCCCC-CCCC---C----C-------C-O 97 12550 0 0 A/A8Z.sdf 0.325 0.710 0.676 13 24 65.000 H34_C21_O3 CCCCC-CCCC---C----C-------C-O 98 483 0 0 0/0GV.sdf 0.318 0.706 0.678 14 29 71.000 H44_C27_O2 -CC-CCCCCC---CCC--CC--O------ 99 21428 0 0 H/HC9.sdf 0.318 0.706 0.682 14 29 78.000 H46_C27_O2 CCCCC-CCCC---C----C-------CCO 100 4153 0 0 3/3G6.sdf 0.317 0.742 0.684 13 25 50.000 H32_C22_O3 -CCCCC-CCC---CC--CC-C-------- 101 5278 0 0 4/4CU.sdf 0.317 0.636 0.687 13 25 55.000 H22_C21_O4 CC-CCC----------CCC--CO-C-CC- 102 24176 0 0 J/JS1.sdf 0.317 0.800 0.678 13 25 51.000 H21_C20_N_O4 CCC-C----CO--C-CCCC--CO------ 103 10046 0 0 8/89D.sdf 0.312 0.750 0.680 15 34 65.000 H26_C24_N2_O5_F2_S -CC-C-CCCC---CC--CC-C-O---CC- 104 22879 0 0 I/IU6.sdf 0.311 0.686 0.682 14 30 61.000 H44_C26_O4 --CCCCCC-C---CC--CCC--O----C- 105 25611 0 0 K/KJX.sdf 0.311 0.686 0.679 14 30 71.000 H46_C27_O3 -CC-CCCCCC---CCC--CC--O------ 106 9677 0 0 7/7Q2.sdf 0.310 0.774 0.688 13 26 49.000 H32_C21_N2_O3 -CC-C-CCCC---CC--CC----OC---- 107 14411 0 0 B/BNC.sdf 0.310 0.774 0.678 13 26 70.000 H40_C23_O3 CCC-CCCCCC---CC-----------CC- 108 18923 0 0 F/F9U.sdf 0.310 0.774 0.688 13 26 49.000 H32_C21_N2_O3 -CC-C-CCCC---CC--CC----OC---- 109 24393 0 0 J/JEO.sdf 0.310 0.774 0.688 13 26 49.000 H32_C21_N2_O3 -CC-C-CCCC---CC--CC----OC---- 110 38011 0 0 U/U99.sdf 0.304 0.818 0.702 14 31 64.000 H30_C23_O8 --CCCCCCCC-O-CCC----C-O------ 111 42813 0 0 Z/ZBX.sdf 0.304 0.714 0.679 14 31 57.000 H22_C23_O8 --C-CCCCC---O-C--CCC--OOC---- 112 2869 0 0 2/2E3.sdf 0.302 0.750 0.686 13 27 66.000 H28_C24_O3 -C--C-CCCC-----CCCCCC---C---- 113 19214 0 0 F/FIT.sdf 0.302 0.806 0.701 13 27 62.000 H36_C23_N2_O2 CCCCC-CCCC---C----C---O-C---- 114 11637 0 0 9/9KD.sdf 0.300 0.711 0.680 15 36 65.000 H22_C27_N4_O5 ---C-C-CCC-O-CCCC---C----NCCO 115 41259 0 0 X/X6Q.sdf 0.298 0.794 0.688 14 32 69.000 H21_C24_N_O7 -CC---CCCC-O--CCCCC-C---C---- 116 17264 0 0 D/DXC.sdf 0.295 0.727 0.682 13 28 68.000 H40_C24_O4 -CC-CCCCCC---CCCC--C--------- 117 6728 0 0 5/5JK.sdf 0.289 0.706 0.678 13 29 71.000 H46_C27_O2 CCCCC-CCCC---C----C-------CC- 118 15216 0 0 C/CA4.sdf 0.289 0.758 0.684 13 29 67.000 H29_C24_O4_CL -CCC-CCCCC---CC-----------CCO 119 19629 0 0 F/FW1.sdf 0.289 0.706 0.697 13 29 73.000 H36_C23_O6 -CCCC----CO--C--CCC--CO-C---- 120 21445 0 0 H/HCR.sdf 0.289 0.706 0.678 13 29 71.000 H46_C27_O2 CCCCC-CCCC---C----C-------CC- 121 41269 0 0 X/XLK.sdf 0.289 0.706 0.686 13 29 52.000 H41_C25_O3_F -CCCCC-CCC---CC--CC-C-------- 122 18570 0 0 E/EIG.sdf 0.283 0.788 0.678 13 30 57.000 H30_C23_N2_O5 ----CCCCC---OCCC-C-C------C-O 123 38024 0 0 U/U5L.sdf 0.283 0.735 0.678 13 30 46.000 H32_C26_O4 -CC-C-CCCC---C-CC-C-------C-O 124 38077 0 0 U/UU0.sdf 0.283 0.735 0.678 13 30 74.000 H32_C24_O6 --C-C-CC-C----CCCCCCC-O------ 125 41666 0 0 Y/YK8.sdf 0.283 0.686 0.677 13 30 49.000 H48_C28_O2 -CCCCC-CCC---CC--CC-C-------- 126 891 0 0 0/0V4.sdf 0.280 0.684 0.682 14 35 91.000 H44_C27_O8 -CCCCC--CC---C--CC----O-C-CC- 127 26999 0 0 L/L8X.sdf 0.277 0.765 0.690 13 31 51.000 H21_C23_N2_O5_CL --C-C--C----OCCC--CC-COOC---- 128 35042 0 0 S/SIH.sdf 0.277 0.714 0.702 13 31 54.000 H34_C25_O6 -CCCCC--CC---CC---C-------CCO 129 2674 0 0 2/28L.sdf 0.275 0.711 0.681 14 36 49.000 H29_C27_N3_O5_S ----C-CCCC-O-CCCC---CC-OC---- 130 9447 0 0 7/7SM.sdf 0.275 0.711 0.676 14 36 91.000 H33_C30_N_O5 -CC-C-CCCC-----CCCCC---OC---- 131 4996 0 0 4/44C.sdf 0.269 0.692 0.711 14 37 71.000 H27_C30_N_O6 -CC-C-CCCC--OCCCC--C--O------ 132 4597 0 0 3/3TN.sdf 0.267 0.781 0.728 12 28 47.000 H28_C24_O4 -CCCCC---C---C--CCC---O----C- 133 16740 0 0 D/DHO.sdf 0.267 0.727 0.682 12 28 52.000 H40_C24_O4 CCCCC---CC---C--CCC-----C---- 134 34418 0 0 R/RWR.sdf 0.261 0.758 0.683 12 29 44.000 H30_C25_O4 -CC-C-C--C---C-CCCC-------C-O 135 30489 0 0 O/OD8.sdf 0.255 0.684 0.682 13 35 67.000 H48_C27_O8 CCC-----CC---C--CCCC-CO-C---- 136 12169 0 0 9/9IW.sdf 0.250 0.667 0.708 14 41 61.000 H27_C30_N2_O8_F -CC---CCCC--O-CCCCC----OC---- 137 29963 0 0 O/ODE.sdf 0.250 0.765 0.683 12 31 54.000 H24_C24_O7 -CC-C---CC---C----C---OOC-CC- 138 37363 0 0 U/UMV.sdf 0.250 0.711 0.678 13 36 49.000 H23_C27_N3_O6 CC-CCC-CC--O-----CC-C-----C-O 139 12166 0 0 9/9IL.sdf 0.245 0.692 0.687 13 37 59.000 H24_C28_N2_O7 -CC-CCCCCC------CCC----OC---- 140 15011 0 0 C/C3S.sdf 0.245 0.694 0.679 12 32 42.000 H46_C27_O4_S -CCCC---CC----C-CCCC---O----- 141 12168 0 0 9/9IT.sdf 0.241 0.675 0.692 13 38 59.000 H26_C29_N2_O7 -CC-CCCCCC------CCC----OC---- 142 23639 0 0 J/J53.sdf 0.241 0.634 0.676 13 38 69.000 H43_C33_N_O4 -CC-C-CCCC---CCC--C---O-C---- 143 10278 0 0 8/8J8.sdf 0.240 0.771 0.676 12 33 35.000 H32_C27_N2_O4 -CC--CCCCCO-O------C-C-----C- 144 11178 0 0 9/93U.sdf 0.231 0.730 0.676 12 35 55.000 H27_C26_N3_O6 -CCCC-----O--C-CCCC--C-----C- 145 8323 0 0 6/6U9.sdf 0.229 0.639 0.688 11 30 58.000 H26_C21_N2_O7 CC----C----O-CCC----CC----CC- 146 28927 0 0 N/NIW.sdf 0.229 0.639 0.688 11 30 58.000 H24_C21_N2_O7 CC----C----O-CCC----CC----CC- 147 11359 0 0 9/9AF.sdf 0.220 0.636 0.703 13 43 37.000 H42_C33_N4_O6 -CC-CCC----O-CC-----CC---NC-O 148 7741 0 0 6/6CA.sdf 0.214 0.659 0.711 12 39 39.000 H31_C32_N_O6 C--C-C--------CCCCC----OC-C-O 149 12167 0 0 9/9IQ.sdf 0.211 0.643 0.689 12 40 48.000 H30_C31_N2_O7 --C-CC-CC----C-C-C--C-O---CC- 150 11172 0 0 9/93O.sdf 0.182 0.757 0.679 10 36 27.000 H26_C27_N2_O7 CCC---C----O-C------CC-OC---- [ATOM_MATCHING] 1 |1 9|2 10|3 21|4 8|5 6|6 5|7 14|8 13|9 12|10 11|11 15|12 17|13 19|14 22|15 23|16 24|17 25|18 26|19 7|20 20|21 18|22 16|23 27|24 28|25 29|26 4|27 2|28 3|29 1 2 |1 10|2 11|3 22|4 9|5 7|6 6|7 15|8 14|9 13|10 12|11 16|12 18|13 20|14 23|15 24|16 25|17 26|18 27|19 8|20 21|21 19|22 17|23 28|24 29|25 30|26 5|27 2|28 3|29 1 3 |1 21|2 22|3 4|4 20|5 14|6 15|7 3|8 27|9 24|10 23|11 2|12 28|13 25|14 5|15 6|16 7|17 8|18 11|19 13|20 26|21 29|22 1|23 12|25 10|26 16|27 17|28 19|29 18 4 |1 5|2 6|3 17|4 4|5 27|6 3|7 14|8 11|9 8|10 7|11 15|12 12|13 9|14 18|15 19|16 20|17 21|18 24|19 26|20 10|21 13|22 16|23 25|24 22|25 23|26 2|27 1 5 |1 9|2 10|3 21|4 8|5 6|6 5|7 14|8 13|9 12|10 11|11 15|12 17|13 19|14 22|15 23|16 24|17 25|18 26|19 7|20 20|21 18|22 16|23 27|26 4|27 2|28 3|29 1 6 |2 11|3 12|5 22|7 3|8 4|9 7|10 10|11 2|12 5|13 8|14 13|15 14|16 15|17 16|18 19|19 21|20 9|21 6|22 1|23 20|24 17|25 18 7 |1 26|2 11|3 6|4 1|5 14|6 25|7 27|8 10|9 8|10 12|11 7|12 21|13 20|14 13|15 18|18 16|19 17|20 9|21 4|22 2|25 28|26 24|27 23|28 3|29 22 8 |1 15|2 14|3 1|5 11|7 16|8 19|9 22|10 23|11 17|12 20|13 24|14 2|15 3|16 4|17 5|18 8|19 10|20 25|21 21|22 18|23 7|24 9|25 6 9 |1 11|2 12|3 13|5 9|7 14|8 15|9 16|10 17|12 24|13 23|14 8|17 6|18 5|19 4|20 18|21 19|24 26|25 21|27 1 10 |1 13|2 12|3 18|4 14|7 7|8 6|9 8|10 11|12 5|13 9|14 17|15 19|17 25|18 1|19 16|20 10|21 4|24 3|25 26 11 |1 5|2 2|3 1|5 7|7 4|8 9|9 12|10 6|12 16|13 19|14 3|16 21|17 24|18 20|19 13|20 23|21 22|24 26|25 28 12 |2 9|3 5|5 20|6 7|7 10|8 11|9 2|10 15|11 25|12 26|16 3|17 4|19 13|21 21|22 18|24 24|25 17|27 16 13 |1 5|2 11|3 10|4 3|7 13|8 6|9 8|10 7|12 21|13 22|14 9|15 12|18 4|19 2|20 17|21 16|25 19 14 |1 8|2 9|3 14|4 7|7 13|8 12|9 11|10 10|12 22|13 23|14 15|15 16|18 5|19 6|20 19|21 18|25 3 15 |2 20|3 19|5 10|6 11|7 16|8 15|9 14|10 4|11 17|14 9|17 7|18 23|19 22|22 18|23 24|24 6|25 5 16 |3 13|7 20|9 18|10 17|11 21|12 15|15 7|16 8|17 9|18 2|19 3|21 16|22 22|23 1|24 10|25 11 17 |1 7|2 8|3 13|4 6|5 15|7 12|8 11|9 10|10 9|14 14|16 19|17 18|18 17|19 16|25 22|27 2|28 3 18 |1 2|2 13|3 10|4 17|6 12|7 14|8 3|9 5|10 18|12 22|16 15|17 19|19 16|21 7|24 23|25 8 19 |2 16|3 18|4 13|5 10|6 11|7 19|8 22|9 25|10 17|11 20|12 23|13 26|18 5|19 9|20 27|21 24|22 21 20 |1 8|2 7|3 6|4 9|5 12|7 5|8 4|9 3|10 2|14 11|16 16|17 15|18 14|19 13|25 19|27 24|28 26 21 |2 6|3 11|4 4|5 2|6 3|7 10|8 9|9 8|10 7|11 23|12 21|13 25|18 17|19 12|20 26|21 22|22 24 22 |1 9|2 5|3 4|4 10|5 13|7 3|8 2|9 7|10 6|14 12|16 17|17 16|18 15|19 14|25 20|27 25|28 27 23 |1 8|2 7|5 20|6 19|9 15|10 18|13 16|16 27|17 24|18 22|19 21|20 17|23 23|24 25|25 26|27 1|29 2 24 |2 12|5 22|6 2|9 14|10 13|14 3|15 23|16 24|17 4|18 5|20 19|24 25|25 7|26 26|27 8|28 27|29 28 25 |1 21|2 20|3 19|5 17|9 3|10 4|13 2|14 18|16 10|17 11|18 14|19 16|20 1|23 15|24 12|25 13 26 |2 5|3 6|6 9|7 1|8 2|9 3|10 4|12 28|13 27|14 8|15 20|16 19|18 14|19 13|20 16|21 17|28 24|29 31 27 |2 6|4 16|6 15|7 4|9 8|10 7|14 18|15 2|16 1|17 11|18 12|19 13|23 20|24 21|25 22 28 |1 1|2 18|3 10|4 17|5 4|6 16|7 11|8 12|9 2|10 19|13 25|15 15|17 21|18 5|20 3|25 7 29 |1 7|2 8|3 3|4 6|5 11|7 1|8 13|9 20|10 9|11 29|14 4|17 16|18 15|19 21|22 5|24 32|25 23|28 24 30 |1 7|2 6|3 11|4 8|5 15|6 9|7 1|8 2|9 3|10 5|13 4|15 12|16 13|18 17|19 16|20 27|25 22 31 |1 7|2 6|3 11|4 8|5 15|6 9|7 1|8 2|9 3|10 5|13 4|15 12|16 13|18 17|19 16|20 24|25 23 32 |1 7|2 6|3 11|4 8|5 15|6 9|7 1|8 2|9 3|10 5|15 12|16 13|18 17|19 16|24 19|25 21 33 |1 7|2 6|3 11|4 8|5 15|6 9|7 2|8 3|9 4|10 5|13 1|15 12|16 13|18 17|19 16|20 26|25 22 34 |2 12|3 11|6 3|7 18|8 16|9 14|10 13|12 29|13 28|14 7|16 6|18 10|19 9|20 15|21 17|23 27|25 5 35 |1 4|2 24|3 18|5 19|7 1|8 2|9 3|10 17|12 16|14 5|15 25|16 28|17 6|21 15|27 9|28 11 36 |1 24|2 21|3 22|4 25|5 4|6 26|7 23|8 2|9 13|10 20|13 27|15 7|16 6|18 10|20 14|23 28 37 |1 7|2 6|3 11|4 8|5 15|6 9|7 1|8 2|9 3|10 5|15 12|16 13|18 17|19 16|24 19|25 21 38 |2 6|3 15|5 17|6 4|7 12|8 11|9 10|10 7|14 16|17 22|18 20|19 18|23 21|25 25|27 2|28 1 39 |1 14|2 15|5 11|6 12|9 6|10 4|14 2|15 18|16 19|17 9|18 7|24 27|25 22|27 21|28 10|29 28 40 |1 13|2 14|5 16|6 22|9 6|10 5|14 17|15 3|16 21|17 19|18 1|24 20|25 2|27 24|28 4|29 25 41 |1 6|2 14|3 21|5 9|6 8|7 15|8 4|9 3|10 1|12 28|16 10|17 11|18 2|19 16|21 18|25 19 42 |1 19|2 16|5 14|6 26|9 1|10 17|14 11|15 12|16 13|17 8|18 9|24 7|25 6|27 28|28 5|29 29 43 |1 17|2 1|3 13|5 10|6 11|7 14|8 2|9 15|10 3|14 20|15 6|16 7|17 8|23 22 44 |2 22|3 17|5 7|7 18|8 19|9 20|10 21|14 16|17 5|18 8|24 4|25 3|27 12|28 14|29 13 45 |1 9|2 15|4 8|5 6|6 7|7 12|8 13|10 16|14 11|15 1|18 3|19 5|23 4|26 21|28 23 46 |2 20|4 18|6 12|7 9|9 24|10 23|14 7|15 5|16 4|17 3|18 2|19 10|23 1|27 14|28 15 47 |2 7|3 16|5 18|6 5|7 13|8 12|9 11|10 8|14 17|17 23|18 21|19 19|23 22|25 26|27 3|28 2 48 |1 10|2 11|3 17|4 9|5 20|7 16|8 15|9 13|10 12|14 19|17 4|18 22|19 21|25 1 49 |1 9|2 8|3 2|4 10|5 12|6 11|7 3|8 4|9 5|10 7|15 20|16 19|19 13|23 16 50 |1 6|2 5|3 11|4 8|5 15|6 9|7 7|8 1|9 2|10 4|15 13|17 18|18 17|19 16|25 22 51 |1 24|2 23|3 2|4 25|5 6|6 26|7 1|8 13|9 19|10 20|15 4|17 9|18 8|19 7|25 15 52 |2 21|3 19|5 3|6 4|7 20|8 8|9 9|10 1|14 18|15 15|16 16|17 17|25 11|27 5|29 24 53 |1 3|2 4|3 9|4 2|7 8|8 7|9 6|10 5|14 10|16 21|17 20|19 17|25 23|27 13|28 15 54 |1 20|2 21|3 22|4 19|5 17|7 27|8 26|9 24|10 23|14 16|17 9|18 10|19 18|24 8|25 6 55 |1 7|2 8|3 13|4 6|7 12|8 11|9 10|10 9|14 14|16 18|17 17|19 21|25 22|27 2|28 3 56 |1 6|2 5|3 10|4 7|5 14|6 8|7 1|8 2|9 3|10 4|13 28|15 12|17 17|18 16|19 15|25 21 57 |2 24|3 25|5 18|6 17|7 26|8 27|9 28|10 29|11 34|12 32|13 30|18 14|19 19|20 31|21 33|22 35|29 21 58 |1 2|2 1|3 16|5 17|7 3|8 4|9 5|10 6|14 15|16 10|17 9|18 8|19 7|23 11 59 |2 17|4 19|6 20|7 10|9 15|10 16|14 8|15 7|16 6|17 5|18 23|19 22|23 24|25 3 60 |1 7|2 17|3 20|4 16|5 6|6 15|7 19|8 9|9 18|10 8|13 27|15 22|17 4|18 5|19 25|25 3 61 |1 7|3 4|4 8|5 2|6 1|7 5|9 14|10 13|14 3|18 10|19 9|20 24|24 21|25 25 62 |2 12|3 13|5 15|7 14|8 9|9 10|10 11|12 23|14 21|17 19|18 20|19 2|21 8|23 24 63 |1 8|2 7|3 12|4 9|5 16|6 10|7 1|8 3|9 5|10 6|15 13|16 14|18 18|19 17|25 23 64 |1 6|2 5|3 10|4 7|5 14|6 8|7 1|8 2|9 3|10 4|15 11|16 12|18 16|19 15|25 21 65 |2 1|3 2|5 9|7 3|8 4|9 5|10 6|14 10|16 11|17 12|18 13|19 14|20 27|25 24|27 29|29 30 66 |1 29|2 6|5 26|6 25|9 4|10 5|13 34|14 9|15 15|16 14|17 13|18 11|20 7|24 37|25 16|27 23|29 31 67 |1 12|3 6|4 14|5 23|6 9|7 5|8 7|9 10|10 8|16 19|17 20|18 1|19 2|22 16 68 |2 15|3 14|5 6|9 16|10 3|14 17|15 18|18 5|19 19|23 24|26 20|27 8|28 7|29 26 69 |1 9|2 8|3 13|4 10|5 17|6 11|7 1|8 3|9 5|10 7|15 14|16 15|18 19|19 18|25 24 70 |1 11|2 10|4 12|5 26|6 13|9 8|10 7|19 18|20 3|23 21|24 22|25 23|27 28|28 29|29 30 71 |2 6|3 5|5 11|6 12|7 4|8 3|9 2|10 1|12 27|14 8|15 9|18 14|21 7|27 22|29 30 72 |1 10|2 16|4 8|5 6|6 7|7 13|8 14|10 17|14 12|15 1|18 3|19 5|20 23|23 4|28 27 73 |1 18|2 19|3 4|4 17|7 3|8 2|9 1|10 20|12 33|13 34|14 5|15 6|18 15|19 16|20 28|21 27 74 |2 14|4 16|5 2|6 3|7 10|9 12|10 13|16 19|17 4|18 20|19 5|23 21|27 23|28 24 75 |2 14|3 10|4 4|5 11|6 9|8 17|9 16|10 15|14 5|15 6|21 20|22 19|29 22 76 |1 7|2 8|3 17|4 6|7 16|8 13|9 10|10 9|12 14|13 11|14 18|15 19|18 3|19 4|20 12|21 15 77 |2 18|3 19|5 15|6 16|7 3|8 4|9 5|10 6|14 2|15 1|16 12|19 14|20 21|23 25 78 |3 14|4 24|6 25|7 15|8 2|10 11|14 13|18 30|19 31|20 7|21 16|26 8|27 26|28 28|29 27 79 |5 17|6 7|7 19|8 20|9 6|12 27|15 8|19 9|20 12|21 11|23 24|24 26|25 3|28 2 80 |2 1|3 20|5 22|7 19|8 18|9 17|10 12|12 27|14 23|17 6|18 7|19 3|21 8|23 26 81 |2 10|6 16|7 1|10 8|12 30|14 14|15 19|16 25|17 26|18 24|21 31|23 27|27 17|28 29|29 28 82 |2 14|3 8|4 6|5 10|6 5|8 17|9 16|10 15|14 9|15 11|21 21|22 19|29 22 83 |2 25|3 24|5 18|6 17|7 26|8 29|9 30|10 28|13 9|14 22|17 13|20 34|21 35|23 6|24 1|25 27 84 |2 12|3 11|4 14|5 16|6 15|9 3|10 1|14 10|15 9|19 17|27 22|28 23|29 4 85 |2 11|3 10|4 13|5 15|6 14|9 2|10 1|14 9|15 8|19 16|27 21|28 22|29 23 86 |2 11|3 10|4 13|5 15|6 14|9 2|10 1|14 9|15 8|19 16|27 21|28 23|29 22 87 |2 3|3 2|4 12|5 5|6 6|8 10|9 14|10 11|14 1|15 7|18 18|19 13|21 21 88 |1 7|2 8|3 17|4 6|7 16|8 13|9 10|10 9|12 14|13 11|14 18|15 19|18 3|19 4|20 12|21 15 89 |2 6|3 14|4 19|5 21|6 20|9 4|10 5|13 12|14 15|15 16|19 25|20 13|27 26|28 27 90 |2 27|3 28|5 24|6 25|7 3|8 4|9 5|10 6|14 2|15 1|16 14|19 21|20 16|23 13 91 |2 10|3 11|5 6|6 7|7 13|8 14|9 15|10 16|14 12|15 1|16 2|19 5|20 23|23 4 92 |2 2|3 3|4 8|7 4|8 5|9 6|10 1|14 10|16 15|18 18|19 19|25 20|27 26|29 28 93 |1 11|2 2|3 18|4 10|5 22|7 17|8 16|9 15|10 14|14 21|17 6|18 24|19 23|25 4 94 |1 11|3 16|4 10|5 8|6 9|7 19|8 3|9 20|10 21|14 1|22 22|27 5|28 6|29 28 95 |3 9|5 7|7 20|8 21|10 11|12 23|14 18|18 6|19 16|21 12|23 27|27 3|28 2|29 28 96 |1 11|2 9|3 8|4 12|5 15|7 7|8 6|9 5|10 10|14 14|19 16|27 21|29 24 97 |1 11|2 7|3 6|4 12|5 15|7 5|8 4|9 2|10 10|14 14|19 16|27 24|29 22 98 |2 21|3 10|5 17|6 18|7 2|8 3|9 4|10 5|14 1|15 12|16 13|19 16|20 23|23 15 99 |1 13|2 11|3 10|4 14|5 17|7 9|8 8|9 7|10 12|14 16|19 18|27 24|28 25|29 4 100 |2 3|3 6|4 23|5 2|6 8|8 4|9 21|10 14|14 5|15 13|18 15|19 24|21 17 101 |1 22|2 4|4 6|5 19|6 7|17 11|18 10|19 1|22 21|23 9|25 14|27 23|28 24 102 |1 25|2 20|3 7|5 10|10 21|11 3|14 6|16 14|17 13|18 12|19 11|22 2|23 15 103 |2 17|3 3|5 21|7 16|8 5|9 14|10 15|14 8|15 20|18 9|19 7|21 13|23 27|27 10|28 23 104 |3 30|4 28|5 24|6 25|7 3|8 4|10 7|14 2|15 1|18 20|19 21|20 16|23 13|28 27 105 |2 12|3 13|5 6|6 16|7 9|8 15|9 10|10 11|14 1|15 7|16 19|19 18|20 22|23 29 106 |2 10|3 11|5 15|7 8|8 6|9 5|10 7|14 14|15 16|18 19|19 17|24 26|25 20 107 |1 13|2 11|3 10|5 16|6 20|7 8|8 7|9 6|10 12|14 17|15 18|27 25|28 26 108 |2 7|3 21|5 2|7 3|8 10|9 9|10 8|14 4|15 6|18 17|19 18|24 26|25 15 109 |2 12|3 13|5 15|7 8|8 6|9 5|10 7|14 14|15 17|18 19|19 16|24 26|25 20 110 |3 20|4 8|5 10|6 9|7 21|8 3|9 4|10 5|12 7|14 18|15 17|16 12|21 2|23 28 111 |3 16|5 14|6 15|7 12|8 11|9 22|13 29|15 5|18 23|19 2|20 24|23 19|24 27|25 3 112 |2 2|5 16|7 14|8 13|9 4|10 3|16 20|17 21|18 22|19 17|20 7|21 12|25 24 113 |1 14|2 12|3 11|4 15|5 18|7 6|8 5|9 4|10 13|14 17|19 19|23 8|25 27 114 |4 31|6 12|8 2|9 21|10 3|12 25|14 9|15 10|16 13|17 32|21 5|26 35|27 18|28 19|29 4 115 |2 5|3 6|7 8|8 15|9 14|10 4|12 28|15 25|16 21|17 20|18 11|19 10|21 16|25 22 116 |2 9|3 10|5 3|6 7|7 14|8 13|9 12|10 11|14 4|15 5|16 6|17 1|20 28 117 |1 4|2 5|3 17|4 3|5 19|7 15|8 14|9 13|10 6|14 18|19 20|27 24|28 25 118 |2 7|3 8|4 21|6 22|7 9|8 3|9 4|10 6|14 5|15 10|27 27|28 28|29 29 119 |2 13|3 14|4 1|5 4|10 12|11 19|14 3|17 10|18 9|19 5|22 26|23 25|25 21 120 |1 4|2 5|3 17|4 3|5 19|7 15|8 14|9 13|10 6|14 18|19 20|27 24|28 25 121 |2 9|3 5|4 11|5 18|6 2|8 6|9 7|10 8|14 21|15 22|18 16|19 17|21 4 122 |5 1|6 2|7 8|8 14|9 12|13 26|14 15|15 18|16 17|18 20|20 13|27 22|29 30 123 |2 12|3 11|5 18|7 10|8 9|9 14|10 13|14 17|16 23|17 7|19 2|27 22|29 30 124 |3 22|5 14|7 3|8 4|10 1|15 21|16 8|17 20|18 7|19 19|20 11|21 13|23 24 125 |2 28|3 27|4 25|5 18|6 24|8 4|9 3|10 2|14 17|15 16|18 12|19 22|21 11 126 |2 15|3 14|4 18|5 20|6 19|9 26|10 25|14 21|17 1|18 3|23 4|25 11|27 31|28 33 127 |3 8|5 14|8 25|13 28|14 5|15 18|16 17|19 15|20 13|22 12|23 1|24 30|25 20 128 |2 11|3 10|4 14|5 16|6 15|9 2|10 1|14 9|15 8|19 17|27 22|28 24|29 23 129 |5 24|7 27|8 32|9 14|10 13|12 33|14 17|15 18|16 19|17 20|21 34|22 31|24 21|25 22 130 |2 10|3 32|5 34|7 31|8 9|9 8|10 30|16 13|17 15|18 35|19 14|20 3|24 25|25 36 131 |2 12|3 7|5 2|7 8|8 9|9 10|10 11|13 16|14 3|15 4|16 5|17 6|20 17|23 15 132 |2 11|3 14|4 4|5 16|6 3|10 10|14 15|17 21|18 19|19 17|23 20|28 1 133 |1 6|2 11|3 10|4 7|5 16|9 2|10 1|14 9|17 19|18 18|19 17|25 23 134 |2 8|3 3|5 11|7 4|10 10|14 2|16 24|17 23|18 13|19 12|27 14|29 27 135 |1 20|2 1|3 18|9 12|10 19|14 17|17 8|18 25|19 7|20 24|22 6|23 35|25 27 136 |2 13|3 6|7 26|8 25|9 7|10 27|13 24|15 28|16 33|17 32|18 31|19 30|24 40|25 41 137 |2 25|3 24|5 17|9 30|10 31|14 23|19 11|23 13|24 14|25 15|27 21|28 22 138 |1 22|2 17|4 21|5 19|6 20|8 3|9 7|12 5|18 24|19 23|21 11|27 33|29 36 139 |2 13|3 11|5 4|6 5|7 30|8 31|9 12|10 32|17 2|18 21|19 3|24 20|25 37 140 |2 14|3 16|4 19|5 20|9 10|10 15|15 24|17 27|18 26|19 25|20 8|24 28 141 |2 26|3 21|5 5|6 6|7 22|8 23|9 24|10 25|17 2|18 3|19 4|24 1|25 27 142 |2 35|3 29|5 25|7 38|8 37|9 36|10 34|14 26|15 27|16 28|19 24|23 22|25 19 143 |2 16|3 17|6 14|7 18|8 21|9 29|10 31|11 1|13 19|20 30|22 20|28 33 144 |2 1|3 4|4 7|5 13|11 10|14 5|16 15|17 16|18 17|19 19|22 12|28 25 145 |1 14|2 2|7 11|12 8|14 16|15 17|16 18|21 7|22 3|27 28|28 30 146 |1 4|2 3|7 6|12 13|14 17|15 16|16 15|21 21|22 27|27 14|28 19 147 |2 6|3 2|5 23|6 21|7 11|12 18|14 3|15 4|21 13|22 10|26 14|27 20|29 19 148 |1 7|4 8|6 9|15 14|16 15|17 16|18 13|19 12|24 17|25 18|27 2|29 3 149 |3 5|5 3|6 2|8 21|9 26|14 4|16 7|18 9|21 35|23 19|27 27|28 38 150 |1 24|2 13|3 3|7 4|12 33|14 2|21 7|22 6|24 22|25 23 [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 29 +1.05197 +0.999497 +0.031711 +0.000000 +3.141593 +24.99445 -14.78285 +0.00000 2 29 +1.39767 +0.993536 -0.113519 +0.000000 +3.141593 +25.18260 -14.96537 +0.00000 3 28 +1.18316 +0.000000 +0.000000 +1.000000 +0.024161 +24.98913 -14.75157 +0.00000 4 27 +1.00674 +0.995611 +0.093586 +0.000000 +3.141593 +24.64347 -14.69156 +0.00000 5 27 +1.02195 +0.999986 +0.005217 +0.000000 +3.141593 +24.87045 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