#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/D11472.sdf -osc ./DKCOMBU_PDBLIG_20240403/D11472 #DATE_START Apr 9,2024 5:49:0 #DATE_END Apr 9,2024 5:49:16 #COMP_TIME_PROGRESS 0.205638 seconds #COMP_TIME 15.742665 seconds #QUERY_FILENAME ./SDF_2D/D11472.sdf #QUERY_NAME D11472 #QUERY_FILETYPE S #QUERY_MOLFORMULA C27_N6_O8_P #QUERY_NATOM 42 #QUERY_NHEAVYATOM 42 #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 34959 #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]:CNCCCNOCCCCCCONNOCNCOPNCCOOCCCCCCCOOCCCCCC # [ring_for_query]:aabaaabbaaabb a cccccc # [atom_number_for_query]: 111111111122222222223333333333444 # :123456789012345678901234567890123456789012 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :------------------------------------------ 1 40030 0 0 W/WG6.sdf 0.592 0.773 0.784 29 36 69.000 H29_C22_N3_O9_F_P -NCCC-OCC--CC---O--COPNCCOOCCCCCCCOOCC---- 2 40029 0 0 W/WFR.sdf 0.580 0.837 0.806 29 37 70.000 H30_C24_N3_O9_P -NCCC-OCC--CC---O--COPNCCOOCCCCCCCOOCC---- 3 12066 0 0 9/9ZD.sdf 0.543 0.614 0.666 25 29 45.000 H21_C14_N6_O8_P --CCCNOC-CCCCONNO--COPNCC-O------COOC----- 4 12063 0 0 9/9ZA.sdf 0.543 0.614 0.666 25 29 45.000 H21_C14_N6_O8_P --CCCNOC-CCCCONNO--COPNCC-O------COOC----- 5 39462 0 0 W/WAQ.sdf 0.500 0.630 0.665 25 33 80.000 H24_C17_N5_O10_P --CCCNOC-CCCCONNO--COP-CC-O--------OCC-CC- 6 13115 0 0 A/APK.sdf 0.490 0.659 0.662 24 31 62.000 H26_C16_N7_O7_P --CCCNOC-CCCCONNO--COPNCC-O---------CC-C-- 7 30202 0 0 O/OOB.sdf 0.490 0.659 0.666 24 31 49.000 H18_C17_N5_O8_P --CCCNOC-CCCCONNO--COP----OCCCCCC--------- 8 32312 0 0 Q/QA7.sdf 0.490 0.622 0.662 24 31 56.000 H22_C16_N5_O9_P --CCCNOC-CCCCONNO--COP--C-O--------OCCCC-- 9 4628 0 0 3/3UK.sdf 0.480 0.682 0.668 24 32 57.000 H19_C17_N6_O8_P --CCCNOC-CCCCONNO--COP----OCCCCCC--------- 10 16109 0 0 C/C5Y.sdf 0.480 0.682 0.684 24 32 56.000 H28_C18_N5_O8_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 11 13840 0 0 B/B5Y.sdf 0.471 0.667 0.669 24 33 67.000 H20_C18_N5_O9_P --CCCNOC-CCCCONNO--COP----OCCCCCC--------- 12 13828 0 0 B/B5M.sdf 0.471 0.667 0.676 24 33 67.000 H20_C18_N5_O9_P --CCCNOC-CCCCONNO--COP----OCCCCCC--------- 13 35001 0 0 S/SH5.sdf 0.471 0.667 0.677 24 33 57.000 H27_C18_N5_O8_P_BR --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 14 40535 0 0 X/XAH.sdf 0.471 0.667 0.664 24 33 47.000 H27_C16_N8_O8_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 15 25009 0 0 K/KBD.sdf 0.469 0.674 0.664 23 30 66.000 H20_C18_N6_O6 --CCCNOC-CCCCON-O--CO-N---OCCCCCC--------- 16 42646 0 0 Z/ZZ9.sdf 0.453 0.711 0.688 24 35 57.000 H36_C21_N5_O8_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 17 2306 0 0 1/1ZZ.sdf 0.444 0.696 0.683 24 36 61.000 H36_C22_N5_O8_P --CCCNOC-CCCCONNO--COP-CC-O----------CCC-C 18 31189 0 0 P/PBK.sdf 0.444 0.696 0.683 24 36 61.000 H36_C22_N5_O8_P --CCCNOC-CCCCONNO--COP-CC-O----------CCC-C 19 41543 0 0 Y/YLP.sdf 0.444 0.733 0.682 24 36 56.000 H30_C19_N7_O9_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 20 41482 0 0 Y/YGP.sdf 0.442 0.630 0.665 23 33 74.000 H21_C17_N6_O9_P --CCCNOC-CCCCON-O--COP---OOCCC-CC--------- 21 41539 0 0 Y/YLC.sdf 0.436 0.756 0.684 24 37 56.000 H30_C20_N7_O9_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 22 41538 0 0 Y/YLB.sdf 0.436 0.756 0.684 24 37 56.000 H32_C20_N7_O9_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 23 8817 0 0 7/76O.sdf 0.434 0.767 0.687 23 34 45.000 H31_C22_N7_O5 --CCCNOC-CCCCONNO--C---CC--CCCCCC--------- 24 38702 0 0 V/V2S.sdf 0.434 0.689 0.700 23 34 46.000 H23_C19_N6_O8_P --CCCNOC-CCCCONNO--COPNCC-O------C-O------ 25 9320 0 0 7/7MC.sdf 0.429 0.702 0.685 24 38 56.000 H29_C19_N8_O10_P --CCCNOC-CCCCONNO--COPNCCOO---------CC---- 26 13412 0 0 A/AYB.sdf 0.429 0.778 0.689 24 38 56.000 H32_C20_N7_O10_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 27 41537 0 0 Y/YLA.sdf 0.429 0.778 0.689 24 38 56.000 H28_C20_N7_O10_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 28 9321 0 0 7/7MD.sdf 0.426 0.674 0.673 23 35 41.000 H27_C17_N8_O9_P --CCCNOC-CCCCONNO--COPNCCOO---------C----- 29 16869 0 0 D/DLL.sdf 0.423 0.682 0.671 22 32 52.000 H20_C18_N5_O8_P --CCCNOC-CCCCONNO--COP---OO---CCC--------- 30 14355 0 0 B/BLK.sdf 0.421 0.761 0.683 24 39 56.000 H34_C21_N7_O10_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 31 22379 0 0 I/I2C.sdf 0.418 0.660 0.675 23 36 87.000 H23_C19_N6_O10_P --CCCNOC-CCCCON-O--COP---OOCCC-CC--------- 32 8532 0 0 6/6IH.sdf 0.414 0.783 0.686 24 40 84.000 H30_C23_N7_O9_S --CCCNOC-CCCCONNO--C---CC--CCCCCC--O------ 33 41545 0 0 Y/YLY.sdf 0.414 0.783 0.712 24 40 56.000 H35_C22_N8_O9_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 34 19082 0 0 F/FEG.sdf 0.411 0.646 0.666 23 37 88.000 H23_C19_N6_O11_P --CCCNOC-CCCCON-O--COP---OOCCC-CC--------- 35 42433 0 0 Z/ZGP.sdf 0.411 0.646 0.665 23 37 88.000 H23_C19_N6_O10_P_S --CCCNOC-CCCCON-O--COP---OOCCC-CC--------- 36 5851 0 0 4/4UU.sdf 0.407 0.689 0.682 22 34 61.000 H20_C19_N5_O9_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 37 8342 0 0 6/6US.sdf 0.407 0.689 0.687 22 34 66.000 H24_C20_N7_O6_P --CCCNOC-CCCCONNO--COPN---O---CCC--------- 38 8341 0 0 6/6UR.sdf 0.407 0.689 0.687 22 34 66.000 H24_C20_N7_O6_P --CCCNOC-CCCCONNO--COPN---O---CCC--------- 39 18934 0 0 F/FA5.sdf 0.407 0.727 0.684 22 34 58.000 H23_C19_N6_O8_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 40 14607 0 0 B/BT5.sdf 0.404 0.667 0.678 23 38 56.000 H28_C20_N7_O9_P_S --CCCNOC-CCCCONNO--COP--C-O--------OCC-C-- 41 3661 0 0 3/31M.sdf 0.400 0.787 0.717 24 42 53.000 H33_C24_N8_O8_P_S --CCCNOC-CCCCONN------NCC--CCCCCC---C--C-- 42 5852 0 0 4/4UV.sdf 0.400 0.674 0.679 22 35 61.000 H18_C19_N5_O10_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 43 7487 0 0 6/649.sdf 0.400 0.826 0.717 24 42 62.000 H38_C27_N6_O8_S --CCCNOC-CCCCONNO--CO-NCC-O---------CC-CC- 44 8560 0 0 6/69X.sdf 0.400 0.711 0.684 22 35 58.000 H23_C19_N6_O9_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 45 41433 0 0 Y/YAP.sdf 0.400 0.711 0.684 22 35 58.000 H23_C19_N6_O9_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 46 41555 0 0 Y/YMP.sdf 0.400 0.711 0.682 22 35 60.000 H24_C19_N7_O8_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 47 8343 0 0 6/6UT.sdf 0.397 0.688 0.721 23 39 67.000 H27_C22_N8_O8_P --CCCNOC-CCCCON-O--COPNCC-O------C-OC----- 48 8878 0 0 7/78G.sdf 0.397 0.723 0.663 23 39 79.000 H33_C22_N10_O7 --CCCNOC-CCCCONNO--C---CC--CC-C-CC-O------ 49 20137 0 0 G/GA7.sdf 0.397 0.653 0.678 23 39 51.000 H32_C20_N5_O13_P --CCCNOC-CCCCONNO--COP-CC-O------C---C-C-- 50 28393 0 0 N/N0B.sdf 0.393 0.889 0.750 24 43 56.000 H36_C25_N7_O10_P --CCCNOC-CCCCONNO--COP--C-O--------OCC-CC- 51 5853 0 0 4/4UW.sdf 0.393 0.733 0.693 22 36 60.000 H22_C20_N5_O10_P --CCCNOC-CCCCONNO--COP-CCOO--------------C 52 13421 0 0 A/AYL.sdf 0.389 0.705 0.687 21 33 51.000 H24_C19_N5_O8_P --CCCNOC-CCCCONNO--COP---OO---CC---------- 53 19691 0 0 F/FYA.sdf 0.389 0.744 0.686 21 33 50.000 H25_C19_N6_O7_P --CCCNOC-CCCCONNO--COP---OO---CC---------- 54 14635 0 0 B/BTX.sdf 0.386 0.681 0.676 22 37 58.000 H30_C20_N7_O8_P_S --CCCNOC-CCCCONNO--COP--C-O---------CC-C-- 55 36689 0 0 T/TYM.sdf 0.386 0.717 0.698 22 37 59.000 H24_C21_N7_O8_P --CCCNOC-CCCCONNO--COP-CC-O------C-O------ 56 36679 0 0 T/TYA.sdf 0.382 0.727 0.689 21 34 51.000 H24_C19_N6_O8_P --CCCNOC-CCCCONNO--COP---OO---CC---------- 57 25015 0 0 K/KBJ.sdf 0.377 0.698 0.673 20 31 63.000 H22_C19_N6_O6 --CCCNOC-CCCCON-O--CO-N---O---CCC--------- 58 3651 0 0 3/31B.sdf 0.362 0.741 0.695 25 52 86.000 H39_C28_N7_O15_P2 C-C-CNOC-CCCCONNO--COP----O-------OOCCCC-C 59 984 0 0 0/0Y2.sdf 0.362 0.756 0.670 21 37 45.000 H29_C24_N7_O5_S --CCCNOC-CCCCONNO--C-------CCCCCC--------- 60 983 0 0 0/0Y1.sdf 0.362 0.756 0.677 21 37 45.000 H30_C24_N8_O5 --CCCNOC-CCCCONNO--C-------CCCCCC--------- 61 28474 0 0 N/N37.sdf 0.362 0.756 0.686 21 37 47.000 H27_C24_N7_O6 --CCCNOC-CCCCONNO--C---CC-----CCC--O------ 62 38711 0 0 V/VQ1.sdf 0.362 0.756 0.666 21 37 65.000 H31_C24_N7_O6 --CCCNOC-CCCCON-------NC---CCCCCCC-------- 63 22923 0 0 I/IXN.sdf 0.358 0.717 0.681 24 49 76.000 H43_C31_N9_O8_S --CCCNOC-CCCCONNO--CO-N---OCCCCCC--------- 64 7304 0 0 5/5R4.sdf 0.357 0.727 0.665 20 34 48.000 H24_C24_N5_O4_CL --CCCN-CCCCCCON-O--C-------CCCCCC--------- 65 21591 0 0 H/HHJ.sdf 0.357 0.689 0.686 20 34 79.000 H23_C21_N7_O6 --CCCNOC-CCCCON-O--CO-N---O---CCC--------- 66 10484 0 0 8/8Q2.sdf 0.356 0.778 0.672 21 38 64.000 H25_C22_N7_O8_S --CCCNOC-CCCCONNO--CO--CC-O------C-O------ 67 15163 0 0 C/C8J.sdf 0.356 0.778 0.702 21 38 58.000 H32_C24_N8_O6 --CCCNOC-CCCCONNO--C-------CCCCCC--------- 68 18646 0 0 F/F0P.sdf 0.356 0.778 0.702 21 38 58.000 H32_C24_N8_O6 --CCCNOC-CCCCONNO--C-------CCCCCC--------- 69 30468 0 0 O/OZP.sdf 0.356 0.778 0.692 21 38 45.000 H32_C24_N8_O6 --CCCNOC-CCCCONNO--C-------CCCCCC--------- 70 30879 0 0 P/P0V.sdf 0.356 0.778 0.692 21 38 45.000 H28_C24_N8_O6 --CCCNOC-CCCCONNO--C-------CCCCCC--------- 71 41166 0 0 X/X7I.sdf 0.351 0.604 0.665 20 35 88.000 H23_C23_N7_O5 --CCCNOC-CCCCON-O--CO-N---O---CCC--------- 72 41179 0 0 X/XKB.sdf 0.345 0.625 0.686 20 36 97.000 H24_C23_N8_O5 --CCCNOC-CCCCON-O--CO-N---O---CCC--------- 73 19554 0 0 F/FTG.sdf 0.344 0.755 0.691 22 44 41.000 H40_C31_N8_O5 --CCCNOC-CCCCONNO--C--N----CCCCCC--------- 74 20050 0 0 G/G75.sdf 0.339 0.795 0.663 20 37 97.000 H35_C28_N3_O6 C-CCC---C----------C--NCC-OCCCCCCC--C-C--C 75 3863 0 0 3/37P.sdf 0.338 0.611 0.670 22 45 54.000 H27_C27_N7_O10_S --CCCNOC-CCCCONNO--CO---C-O--------OCC-C-- 76 21464 0 0 H/HDG.sdf 0.338 0.776 0.700 22 45 41.000 H42_C32_N8_O5 --CCCNOC-CCCCONNO--C--N----CCCCCC--------- 77 12236 0 0 9/9XL.sdf 0.333 0.778 0.664 20 38 47.000 H29_C26_N6_O5_CL --CCCN-CCCCCCON-O--C-------CCCCCC--------- 78 18738 0 0 F/F3N.sdf 0.333 0.727 0.678 19 34 29.000 H24_C19_N7_O7_P --CCCNOC-CCCCONN-----------CCCCCC--------- 79 18739 0 0 F/F3O.sdf 0.333 0.727 0.685 19 34 29.000 H23_C19_N6_O8_P --CCCNOC-CCCCONN-----------CCCCCC--------- 80 25148 0 0 K/KGV.sdf 0.333 0.727 0.678 19 34 29.000 H24_C19_N7_O7_P --CCCNOC-CCCCONN-----------CCCCCC--------- 81 5260 0 0 4/4CA.sdf 0.324 0.690 0.665 24 56 82.000 H42_C28_N7_O17_P3_S --CCCNOC-CCCCONN---COP----O-------OOCCCC-C 82 12542 0 0 A/A8P.sdf 0.323 0.755 0.683 21 44 52.000 H42_C23_N7_O12_P2 --CCCNOC-CCCCONNO--COP----O-------OOC----- 83 37476 0 0 U/US4.sdf 0.323 0.673 0.672 20 40 77.000 H28_C21_N7_O11_P --CCCNOC-CCCC-NNO--CO----O-CC--CC--------- 84 15732 0 0 C/COW.sdf 0.320 0.707 0.666 24 57 82.000 H41_C28_N8_O17_P3_S --CCCNOC-CCCCONN---COP----O-------OOCCCC-C 85 13486 0 0 A/AI5.sdf 0.319 0.750 0.711 22 49 90.000 H39_C26_N10_O12_P --CCCNOC-CCCCONNO--C--NCC-----CCC---C----- 86 4802 0 0 3/3ZR.sdf 0.317 0.804 0.674 20 41 94.000 H39_C28_N3_O8_P_CL C-CCC---C----------C--NCC-OCCCCCCC-O--C--C 87 26964 0 0 L/LSK.sdf 0.313 0.760 0.665 21 46 77.000 H36_C29_N10_O7 --CCCNOC-CCCCONNO--C--NCC-----------CC---C 88 42019 0 0 Y/YWI.sdf 0.312 0.680 0.698 20 42 94.000 H28_C26_N6_O8_P_BR --CCCNOC-CCCC-N-O--COP-CCOO---------C----- 89 23650 0 0 J/J5H.sdf 0.308 0.672 0.670 24 60 82.000 H42_C32_N7_O17_P3_S --CCCNOC-CCCCONN---COP----O-------OOCCCC-C 90 8680 0 0 7/72M.sdf 0.306 0.653 0.681 19 39 50.000 H28_C27_N6_O6 --CCCNOC-CCCCONNO--C--NC-----------O-C---- 91 1751 0 0 1/1HA.sdf 0.304 0.661 0.666 24 61 82.000 H42_C32_N7_O18_P3_S --CCCNOC-CCCCONN---COP----O-------OOCCCC-C 92 33432 0 0 R/R4B.sdf 0.303 0.686 0.668 20 44 82.000 H31_C31_N4_O6_P_CL_BR ---CC--CCC-CC------C--NCC-O---CCCC-O-CCC-- 93 33938 0 0 R/RRB.sdf 0.295 0.681 0.662 18 37 66.000 H27_C22_N5_O9_S --CCC-OC-CCCCO-NO--CO-NCC-O--------------- 94 27251 0 0 M/M3O.sdf 0.293 0.630 0.663 17 33 40.000 H23_C16_N6_O9_P_S --CCCNOC-CCCCONN---COP----O--------------- 95 24920 0 0 K/K7K.sdf 0.291 0.690 0.670 16 29 72.000 H26_C19_N3_O6_P -------------O--O--COP-CCOOCC-CCC---CC---- 96 31670 0 0 P/PPU.sdf 0.290 0.778 0.673 18 38 50.000 H30_C22_N7_O8_P --CCCNOC-CCCCON------------CCCCCC--------- 97 33834 0 0 R/RMW.sdf 0.282 0.603 0.672 24 67 82.000 H52_C39_N8_O16_P3_S --CCCNOC-CCCCONN---COP----O-------OOCCCC-C 98 36615 0 0 T/TV1.sdf 0.279 0.773 0.664 17 36 101.000 H37_C27_N5_O4 C-CC---CCC-CC----------CC--CC---C---CCC--C 99 16241 0 0 D/D2Q.sdf 0.276 0.762 0.666 16 32 86.000 H29_C23_N5_O4 C--CC--C-C--C-NN---CO--CC---------OOCC---- 100 42866 0 0 Z/ZIV.sdf 0.274 0.661 0.663 20 51 59.000 H39_C26_N12_O12_P --CCCNOC-CCCCONNO--C---CC----C-C---O------ 101 19677 0 0 F/FXV.sdf 0.271 0.744 0.666 16 33 90.000 H27_C25_N4_O4 C-CCC--C-CC---N-O----------CCCCCCC-------- 102 20 0 0 0/00K.sdf 0.270 0.739 0.684 17 38 65.000 H44_C28_N6_O4 CN-CCN---CC--O-N---C------OCCCCCC--------- 103 38956 0 0 V/VJB.sdf 0.262 0.640 0.666 17 40 47.000 H29_C18_N7_O13_P2 --CCCNOC-CCCCON----COP---OO--------------- 104 41480 0 0 Y/YG.sdf 0.262 0.708 0.691 17 40 83.000 H29_C21_N6_O12_P --CCCNOC-CCCCON-O--COP----O--------------- 105 41649 0 0 Y/YYG.sdf 0.262 0.708 0.691 17 40 83.000 H29_C21_N6_O12_P --CCCNOC-CCCCON-O--COP----O--------------- 106 21 0 0 0/00L.sdf 0.254 0.750 0.667 17 42 70.000 H42_C30_N8_O4 CN-CCN---CC--O-N---C--N----CCCCCC--------- 107 16238 0 0 D/D2N.sdf 0.250 0.786 0.662 15 33 70.000 H31_C24_N5_O4 ---CC--CCC-CC-NN----O--CC-----------C-C--C 108 26080 0 0 L/L6H.sdf 0.246 0.761 0.663 16 39 82.000 H38_C28_N4_O7 C-CCC---C--CC---O--C---CC---------OOCC---C 109 35137 0 0 S/SMR.sdf 0.246 0.723 0.663 16 39 91.000 H40_C29_N4_O5_S C--C---CC-C--------C--NCC-OC---CC-O-CC---- 110 17308 0 0 D/DYN.sdf 0.244 0.672 0.665 20 60 65.000 H47_C30_N10_O17_P3 --CCCNOC-CCCC-N----COP--COO-------O---C--C 111 1202 0 0 1/11B.sdf 0.242 0.750 0.665 15 35 54.000 H31_C23_N4_O7_P --------------------O-NC--OCCCCCC--OCCC--C 112 7407 0 0 6/61S.sdf 0.242 0.750 0.667 15 35 59.000 H34_C29_N2_O4 -------C-CCCC-----NC---C---CCCCCC---C----- 113 38257 0 0 V/V2A.sdf 0.242 0.750 0.667 15 35 59.000 H34_C29_N2_O4 -------C-CCCC-----NC---C---CCCCCC---C----- 114 1024 0 0 0/0ZC.sdf 0.237 0.738 0.662 14 31 66.000 H25_C23_N3_O5 C--CC--CC--CC----------CC--C--CCCC-------- 115 7308 0 0 5/5Y1.sdf 0.237 0.738 0.664 14 31 50.000 H23_C23_N3_O5 C--C---C---CCO--O--C-------CCCCCC--------- 116 29502 0 0 N/NVR.sdf 0.237 0.738 0.664 14 31 50.000 H21_C23_N3_O5 C--C---C---CCO--O--C-------CCCCCC--------- 117 5575 0 0 4/4M2.sdf 0.222 0.650 0.665 18 57 53.000 H50_C37_N6_O14 --CCCNOC-CCCCON------------CCCCCC--------- 118 3570 0 0 2/2YI.sdf 0.219 0.814 0.667 14 36 90.000 H32_C27_N3_O5_BR ---CC---CC-CC-------------O------C--CCCCCC 119 8860 0 0 7/77Y.sdf 0.219 0.733 0.662 14 36 75.000 H25_C22_N4_O9_P -NCCC-OCC--CC---O--COP----O--------------- 120 6444 0 0 5/5AM.sdf 0.217 0.787 0.671 15 42 60.000 H42_C31_N6_O5 --------------------O-NCC-OCCCCCC--OCC-C-- 121 34690 0 0 S/S56.sdf 0.215 0.795 0.668 14 37 46.000 H30_C28_N6_O3 CN-----C--CCC----C-------O-CCCCCC--------- 122 27820 0 0 M/MMB.sdf 0.213 0.762 0.666 13 32 50.000 H28_C25_N2_O5 -----------------------C--OCCCCCCCO-CC-C-- 123 29473 0 0 N/N2U.sdf 0.213 0.762 0.670 13 32 59.000 H30_C24_N2_O6 CNCCC---CC-C-O-----C---C--O------C-------- 124 14725 0 0 B/BWQ.sdf 0.212 0.778 0.669 14 38 52.000 H41_C30_N3_O5 CN-CC--C-C-CC----C-------O-CC--CC--------- 125 15028 0 0 C/C4A.sdf 0.212 0.818 0.673 14 38 78.000 H33_C28_N5_O5 --C--N-C--CCC-N----C-------CCCCCC--------- 126 31683 0 0 P/PQ8.sdf 0.210 0.744 0.682 13 33 80.000 H26_C22_N4_O7 --C----C---CCO---C------C--C-----COOCC---- 127 1922 0 0 1/1NJ.sdf 0.209 0.800 0.665 14 39 77.000 H31_C28_N5_O6 C-CC-N--C--C-O--O-----NCC-O------C-O------ 128 30189 0 0 O/ONO.sdf 0.209 0.800 0.665 14 39 77.000 H31_C28_N5_O6 C-CC-N--C--C-O--O-----NCC-O------C-O------ 129 41122 0 0 X/X2U.sdf 0.208 0.740 0.673 15 45 59.000 H37_C30_N5_O9_S C--C-N-CC--C-O--O------CC---------O-CC-CC- 130 33098 0 0 Q/QF3.sdf 0.206 0.822 0.666 14 40 71.000 H38_C29_N4_O6_S C--C----C--C----OC----NC--O------CO-CC---C 131 3510 0 0 2/2XW.sdf 0.203 0.729 0.661 14 41 70.000 H34_C22_N8_O11 CN-C-N---C-CC-N-O--------O-------CO---C--C 132 15650 0 0 C/CMM.sdf 0.203 0.804 0.667 14 41 73.000 H35_C30_N5_O6 C--C---C----C----CNC-------CCCCCCC-------- 133 18489 0 0 E/ET3.sdf 0.203 0.804 0.661 14 41 61.000 H42_C30_N2_O9 -----N-C--CCC----------CC-OC----C--OCC---C 134 28504 0 0 N/N4M.sdf 0.203 0.759 0.698 16 53 52.000 H45_C30_N6_O16_P ------OC---CCO--OC-COP-CC-O--------OCC---- 135 3508 0 0 2/2XT.sdf 0.200 0.787 0.675 14 42 54.000 H40_C27_N4_O11 C-CCC--C-C---O-----C-------CCCCCC--------- 136 17545 0 0 E/E4M.sdf 0.200 0.714 0.691 16 54 52.000 H44_C31_N6_O16_P ------OC---CCO--OC-COP-CC-O--------OCC---- 137 21223 0 0 H/H4M.sdf 0.200 0.714 0.691 16 54 52.000 H45_C31_N6_O16_P ------OC---CCO--OC-COP-CC-O--------OCC---- 138 18766 0 0 F/F4M.sdf 0.198 0.732 0.686 16 55 52.000 H45_C31_N6_O17_P ------OC---CCO--OC-COP-CC-O--------OCC---- 139 21233 0 0 H/H4Z.sdf 0.198 0.732 0.686 16 55 52.000 H45_C31_N6_O17_P ------OC---CCO--OC-COP-CC-O--------OCC---- 140 33433 0 0 R/R4C.sdf 0.197 0.756 0.689 13 37 48.000 H28_C25_N4_O6_P_BR -----------------------CC--CCCCCCC-OCC---C 141 38349 0 0 V/VAW.sdf 0.194 0.739 0.682 13 38 68.000 H36_C27_N2_O9 C-C---O----CCO--OC------C--------COOC----- 142 39700 0 0 W/WYD.sdf 0.189 0.833 0.682 14 46 66.000 H43_C30_N5_O11 C-CCC--C-C---O-----C-------CCCCCC--------- 143 21007 0 0 G/G2T.sdf 0.188 0.783 0.664 13 40 61.000 H33_C26_N2_O9_P_S2 CN--C---C--C----O--------O-CCCCCC--------- 144 21006 0 0 G/G1S.sdf 0.188 0.822 0.674 13 40 78.000 H33_C26_N6_O7_P C-CC---C-CC---N-O------C----------OOCC---- 145 41439 0 0 Y/YBH.sdf 0.188 0.745 0.679 13 40 53.000 H28_C29_N4_O6_S ---C----CC---------C--NCC-OC---CCC-O------ 146 23783 0 0 J/JB9.sdf 0.182 0.820 0.686 14 49 66.000 H45_C31_N7_O11 C-CCC--C-C---O-----C-------CCCCCC--------- 147 3509 0 0 2/2XU.sdf 0.176 0.776 0.664 13 45 55.000 H40_C28_N4_O13 -----N-C-C-CC-N-O---------O------CO-CC-C-- 148 33096 0 0 Q/QE9.sdf 0.174 0.841 0.670 12 39 58.000 H36_C28_N4_O6_S C---C----CCC--N----C----C-O--------OCC---- 149 11747 0 0 9/9NU.sdf 0.164 0.735 0.662 12 43 28.000 H40_C32_N6_O5 ---C----CC--------------C--CCCCCCC-O------ 150 33500 0 0 R/R84.sdf 0.162 0.720 0.667 12 44 42.000 H37_C29_N3_O11_S ------------------------C--CCCCCC-O-CC-CC- [ATOM_MATCHING] 1 |2 27|3 12|4 13|5 15|7 31|8 11|9 14|12 9|13 10|17 34|20 8|21 30|22 36|23 7|24 1|25 2|26 35|27 29|28 19|29 20|30 21|31 22|32 23|33 24|34 18|35 28|36 3|37 4|38 6 2 |2 26|3 4|4 11|5 9|7 28|8 3|9 10|12 1|13 2|17 29|20 5|21 32|22 37|23 27|24 12|25 13|26 33|27 34|28 18|29 19|30 20|31 21|32 22|33 23|34 14|35 36|36 35|37 15|38 17 3 |3 11|4 17|5 15|6 18|7 12|8 9|10 21|11 19|12 6|13 7|14 10|15 20|16 22|17 8|20 5|21 4|22 2|23 23|24 24|25 25|27 3|34 26|35 28|36 27|37 29 4 |3 11|4 17|5 15|6 18|7 12|8 9|10 21|11 19|12 6|13 7|14 10|15 20|16 22|17 8|20 5|21 4|22 2|23 23|24 24|25 25|27 3|34 26|35 28|36 27|37 29 5 |3 11|4 9|5 5|6 3|7 17|8 12|10 6|11 2|12 16|13 14|14 13|15 1|16 7|17 15|20 18|21 19|22 33|24 29|25 32|27 24|36 21|37 25|38 26|40 28|41 31 6 |3 21|4 23|5 25|6 27|7 16|8 19|10 30|11 28|12 15|13 17|14 20|15 29|16 31|17 18|20 14|21 13|22 10|23 9|24 8|25 7|27 12|37 5|38 3|40 2 7 |3 13|4 19|5 17|6 20|7 14|8 11|10 23|11 21|12 8|13 9|14 12|15 22|16 24|17 10|20 7|21 6|22 3|27 5|28 26|29 27|30 28|31 29|32 30|33 31 8 |3 11|4 12|5 13|6 20|7 24|8 10|10 14|11 15|12 8|13 9|14 25|15 19|16 21|17 26|20 7|21 23|22 31|25 6|27 28|36 29|37 4|38 2|39 1|40 3 9 |3 1|4 17|5 19|6 20|7 15|8 4|10 22|11 3|12 14|13 25|14 24|15 21|16 23|17 26|20 13|21 12|22 10|27 27|28 5|29 31|30 30|31 29|32 6|33 28 10 |3 11|4 7|5 9|6 22|7 24|8 6|10 8|11 18|12 12|13 5|14 31|15 23|16 19|17 30|20 13|21 25|22 32|25 14|27 29|36 28|37 15|38 2|40 16|41 17 11 |3 12|4 9|5 8|6 22|7 24|8 18|10 7|11 11|12 1|13 17|14 32|15 23|16 19|17 31|20 13|21 25|22 33|27 30|28 15|29 2|30 3|31 4|32 16|33 5 12 |3 12|4 9|5 8|6 22|7 24|8 18|10 7|11 11|12 1|13 17|14 32|15 23|16 19|17 31|20 13|21 25|22 33|27 30|28 15|29 2|30 3|31 4|32 16|33 5 13 |3 23|4 25|5 27|6 29|7 18|8 21|10 32|11 30|12 17|13 19|14 22|15 31|16 33|17 20|20 16|21 15|22 12|25 9|27 14|36 10|37 7|38 6|40 5|41 4 14 |3 23|4 25|5 27|6 29|7 18|8 21|10 32|11 30|12 17|13 19|14 22|15 31|16 33|17 20|20 16|21 15|22 12|25 8|27 14|36 9|37 5|38 4|40 3|41 2 15 |3 19|4 7|5 4|6 2|7 28|8 20|10 5|11 16|12 22|13 21|14 26|15 1|17 27|20 23|21 29|23 18|27 15|28 8|29 10|30 14|31 13|32 9|33 12 16 |3 25|4 27|5 29|6 31|7 20|8 23|10 34|11 32|12 19|13 21|14 24|15 33|16 35|17 22|20 18|21 17|22 14|25 11|27 16|36 12|37 9|38 8|40 7|41 6 17 |3 31|4 32|5 33|6 9|7 18|8 30|10 36|11 35|12 28|13 29|14 20|15 12|16 15|17 22|20 27|21 16|22 1|24 26|25 25|27 13|38 19|39 17|40 21|42 14 18 |3 31|4 32|5 33|6 9|7 18|8 30|10 36|11 35|12 28|13 29|14 20|15 12|16 15|17 22|20 27|21 16|22 1|24 26|25 25|27 13|38 19|39 17|40 21|42 14 19 |3 16|4 12|5 8|6 6|7 22|8 17|10 9|11 5|12 21|13 19|14 18|15 4|16 10|17 20|20 23|21 24|22 36|25 1|27 27|36 3|37 15|38 29|40 28|41 30 20 |3 12|4 10|5 4|6 8|7 13|8 14|10 5|11 1|12 18|13 16|14 15|15 7|17 17|20 19|21 20|22 21|26 24|27 23|28 25|29 32|30 30|32 27|33 26 21 |3 17|4 13|5 9|6 7|7 23|8 18|10 10|11 5|12 22|13 20|14 19|15 4|16 11|17 21|20 24|21 25|22 37|25 1|27 28|36 3|37 16|38 30|40 29|41 31 22 |3 17|4 13|5 9|6 7|7 23|8 18|10 10|11 5|12 22|13 20|14 19|15 4|16 11|17 21|20 24|21 25|22 37|25 1|27 28|36 3|37 16|38 30|40 29|41 31 23 |3 5|4 3|5 4|6 19|7 22|8 33|10 1|11 18|12 6|13 15|14 34|15 17|16 16|17 32|20 7|24 23|25 24|28 11|29 12|30 13|31 14|32 30|33 31 24 |3 24|4 30|5 7|6 34|7 23|8 25|10 6|11 9|12 22|13 27|14 26|15 33|16 32|17 28|20 21|21 20|22 12|23 14|24 3|25 1|27 13|34 4|36 10 25 |3 19|4 13|5 9|6 7|7 34|8 21|10 10|11 6|12 33|13 23|14 22|15 5|16 11|17 24|20 35|21 36|22 4|23 14|24 1|25 16|26 25|27 20|37 30|38 31 26 |3 34|4 4|5 2|6 6|7 29|8 32|10 3|11 37|12 28|13 30|14 33|15 5|16 38|17 31|20 27|21 26|22 23|25 20|27 25|36 21|37 17|38 16|40 15|41 14 27 |3 20|4 15|5 10|6 8|7 26|8 21|10 11|11 6|12 25|13 23|14 22|15 4|16 12|17 24|20 27|21 28|22 38|25 1|27 31|36 3|37 19|38 33|40 32|41 34 28 |3 19|4 13|5 9|6 7|7 31|8 21|10 10|11 6|12 30|13 23|14 22|15 5|16 11|17 24|20 32|21 33|22 4|23 14|24 1|25 16|26 25|27 20|37 18 29 |3 19|4 21|5 23|6 32|7 15|8 17|10 24|11 30|12 27|13 29|14 18|15 28|16 26|17 16|20 14|21 13|22 9|26 12|27 11|31 7|32 5|33 3 30 |3 29|4 31|5 33|6 35|7 24|8 27|10 38|11 36|12 23|13 25|14 28|15 37|16 39|17 26|20 22|21 21|22 18|25 15|27 20|36 16|37 12|38 11|40 10|41 9 31 |3 25|4 32|5 34|6 28|7 20|8 23|10 35|11 29|12 19|13 21|14 24|15 31|17 22|20 18|21 17|22 14|26 13|27 16|28 12|29 10|30 9|32 4|33 6 32 |3 21|4 27|5 29|6 34|7 20|8 22|10 30|11 33|12 19|13 24|14 23|15 32|16 31|17 25|20 18|24 4|25 2|28 10|29 11|30 37|31 14|32 13|33 12|36 3 33 |3 36|4 4|5 2|6 6|7 31|8 34|10 3|11 39|12 30|13 32|14 35|15 5|16 40|17 33|20 29|21 28|22 25|25 22|27 27|36 23|37 19|38 18|40 17|41 16 34 |3 25|4 28|5 30|6 36|7 26|8 23|10 32|11 35|12 20|13 21|14 24|15 34|17 22|20 19|21 18|22 15|26 14|27 17|28 6|29 7|30 9|32 2|33 4 35 |3 12|4 10|5 8|6 6|7 13|8 14|10 2|11 4|12 18|13 16|14 15|15 3|17 17|20 19|21 20|22 21|26 24|27 23|28 25|29 26|30 33|32 30|33 28 36 |3 25|4 29|5 31|6 28|7 24|8 22|10 32|11 1|12 19|13 20|14 23|15 33|16 34|17 21|20 18|21 17|22 14|24 4|25 3|27 16|34 5|36 2 37 |3 22|4 5|5 2|6 27|7 23|8 20|10 3|11 7|12 17|13 18|14 21|15 28|16 29|17 19|20 16|21 15|22 12|23 13|27 14|31 6|32 9|33 4 38 |3 11|4 10|5 5|6 9|7 23|8 12|10 6|11 2|12 14|13 13|14 22|15 8|16 26|17 21|20 15|21 20|22 17|23 18|27 19|31 31|32 27|33 7 39 |3 24|4 26|5 28|6 33|7 19|8 22|10 29|11 32|12 18|13 20|14 23|15 31|16 30|17 21|20 17|21 16|22 12|24 3|25 1|27 14|34 5|36 2 40 |3 28|4 30|5 32|6 37|7 23|8 26|10 33|11 36|12 22|13 24|14 27|15 35|16 34|17 25|20 21|21 20|22 17|25 1|27 19|36 3|37 5|38 6|40 7 41 |3 4|4 14|5 18|6 20|7 10|8 5|10 16|11 21|12 9|13 7|14 6|15 22|16 17|23 26|24 34|25 36|28 28|29 29|30 30|31 31|32 32|33 33|37 39|40 41 42 |3 21|4 27|5 29|6 35|7 20|8 22|10 31|11 34|12 19|13 24|14 23|15 33|16 32|17 25|20 18|21 17|22 2|24 6|25 5|27 3|34 7|36 16 43 |3 28|4 42|5 40|6 35|7 27|8 29|10 38|11 36|12 26|13 31|14 30|15 37|16 39|17 32|20 25|21 24|23 20|24 4|25 2|27 23|37 14|38 3|40 15|41 5 44 |3 12|4 15|5 16|6 25|7 32|8 13|10 17|11 18|12 11|13 14|14 33|15 24|16 23|17 34|20 10|21 31|22 35|24 1|25 9|27 30|34 2|36 27 45 |3 20|4 13|5 9|6 7|7 29|8 22|10 10|11 6|12 28|13 25|14 23|15 5|16 11|17 26|20 30|21 31|22 4|24 15|25 1|27 24|34 16|36 3 46 |3 21|4 31|5 29|6 28|7 20|8 22|10 32|11 35|12 19|13 23|14 25|15 34|16 33|17 24|20 18|21 17|22 14|24 2|25 11|27 16|34 3|36 12 47 |3 33|4 35|5 7|6 2|7 28|8 31|10 37|11 4|12 27|13 29|14 32|15 8|17 30|20 26|21 25|22 24|23 10|24 5|25 13|27 3|34 11|36 12|37 39 48 |3 23|4 22|5 19|6 27|7 35|8 26|10 9|11 21|12 24|13 25|14 36|15 29|16 31|17 37|20 3|24 2|25 6|28 11|29 12|31 13|33 14|34 18|36 8 49 |3 28|4 39|5 37|6 32|7 29|8 26|10 35|11 33|12 23|13 24|14 27|15 34|16 36|17 25|20 22|21 21|22 2|24 5|25 7|27 3|34 6|38 16|40 18 50 |3 18|4 14|5 9|6 6|7 41|8 23|10 10|11 3|12 40|13 34|14 24|15 2|16 11|17 35|20 42|21 43|22 17|25 1|27 33|36 4|37 12|38 15|40 19|41 20 51 |3 28|4 6|5 4|6 36|7 27|8 29|10 3|11 2|12 26|13 31|14 30|15 1|16 35|17 32|20 25|21 24|22 8|24 12|25 13|26 10|27 9|42 21 52 |3 12|4 10|5 6|6 4|7 21|8 14|10 7|11 3|12 20|13 17|14 15|15 2|16 8|17 18|20 22|21 23|22 1|26 16|27 19|31 27|32 28 53 |3 23|4 25|5 27|6 32|7 18|8 21|10 28|11 31|12 17|13 19|14 22|15 30|16 29|17 20|20 16|21 15|22 11|26 14|27 13|31 7|32 5 54 |3 12|4 14|5 16|6 21|7 7|8 10|10 17|11 20|12 6|13 8|14 11|15 19|16 18|17 9|20 5|21 4|22 1|25 23|27 3|37 26|38 27|40 28 55 |3 8|4 18|5 16|6 11|7 7|8 19|10 14|11 12|12 6|13 21|14 20|15 13|16 15|17 22|20 5|21 4|22 1|24 24|25 35|27 3|34 25|36 36 56 |3 13|4 15|5 17|6 22|7 8|8 11|10 18|11 21|12 7|13 9|14 12|15 20|16 19|17 10|20 6|21 5|22 2|26 1|27 4|31 30|32 28 57 |3 17|4 7|5 5|6 14|7 18|8 19|10 6|11 2|12 23|13 21|14 20|15 12|17 22|20 24|21 25|23 27|27 26|31 30|32 31|33 3 58 |1 42|3 40|5 45|6 47|7 37|8 38|10 50|11 48|12 35|13 36|14 39|15 49|16 51|17 52|20 34|21 41|22 31|27 33|35 26|36 29|37 25|38 22|39 20|40 24|42 18 59 |3 27|4 29|5 31|6 33|7 22|8 25|10 36|11 34|12 21|13 23|14 26|15 35|16 37|17 24|20 20|28 1|29 6|30 5|31 4|32 3|33 2 60 |3 27|4 29|5 31|6 33|7 22|8 25|10 36|11 34|12 21|13 23|14 26|15 35|16 37|17 24|20 20|28 1|29 6|30 5|31 4|32 3|33 2 61 |3 6|4 5|5 4|6 26|7 32|8 7|10 3|11 2|12 9|13 8|14 33|15 27|16 28|17 34|20 10|24 14|25 15|31 20|32 19|33 18|36 36 62 |3 12|4 14|5 16|6 18|7 11|8 1|10 21|11 19|12 10|13 9|14 25|15 20|23 27|24 4|28 30|29 31|30 32|31 33|32 36|33 37|34 5 63 |3 13|4 10|5 6|6 4|7 33|8 16|10 7|11 3|12 32|13 22|14 17|15 2|16 8|17 23|20 42|21 43|23 46|27 19|28 15|29 20|30 31|31 41|32 44|33 45 64 |3 22|4 21|5 19|6 27|8 6|9 20|10 16|11 17|12 23|13 5|14 33|15 26|17 32|20 10|28 12|29 4|30 8|31 9|32 3|33 2 65 |3 12|4 10|5 8|6 6|7 13|8 14|10 2|11 4|12 18|13 16|14 15|15 3|17 17|20 19|21 20|23 23|27 22|31 29|32 28|33 26 66 |3 34|4 4|5 2|6 6|7 29|8 32|10 3|11 37|12 28|13 30|14 33|15 5|16 38|17 31|20 27|21 26|24 19|25 20|27 25|34 17|36 21 67 |3 25|4 7|5 3|6 14|7 38|8 27|10 4|11 26|12 29|13 28|14 36|15 12|16 32|17 37|20 30|28 8|29 6|30 11|31 10|32 5|33 9 68 |3 25|4 7|5 3|6 14|7 38|8 27|10 4|11 26|12 29|13 28|14 36|15 12|16 32|17 37|20 30|28 8|29 6|30 11|31 10|32 5|33 9 69 |3 6|4 5|5 1|6 28|7 33|8 9|10 4|11 3|12 7|13 8|14 35|15 30|16 27|17 34|20 10|28 18|29 19|30 20|31 21|32 22|33 23 70 |3 18|4 17|5 15|6 13|7 33|8 7|10 11|11 12|12 10|13 9|14 35|15 31|16 28|17 34|20 8|28 4|29 1|30 2|31 3|32 23|33 24 71 |3 21|4 23|5 6|6 27|7 16|8 19|10 2|11 5|12 15|13 17|14 20|15 26|17 18|20 14|21 13|23 12|27 30|31 33|32 32|33 9 72 |3 16|4 18|5 3|6 21|7 11|8 14|10 4|11 1|12 10|13 12|14 15|15 20|17 13|20 9|21 8|23 7|27 24|31 32|32 31|33 27 73 |3 34|4 37|5 39|6 17|7 4|8 35|10 41|11 44|12 31|13 32|14 36|15 43|16 42|17 33|20 30|23 9|28 24|29 25|30 26|31 27|32 28|33 29 74 |1 37|3 32|4 36|5 34|9 35|20 28|23 16|24 8|25 7|27 18|28 21|29 22|30 23|31 24|32 25|33 26|34 9|37 2|39 4|42 5 75 |3 11|4 21|5 19|6 14|7 22|8 9|10 17|11 15|12 6|13 7|14 10|15 16|16 18|17 8|20 5|21 4|25 24|27 3|36 25|37 27|38 28|40 29 76 |3 33|4 37|5 39|6 45|7 32|8 34|10 41|11 44|12 3|13 6|14 35|15 43|16 42|17 31|20 2|23 23|28 25|29 26|30 27|31 28|32 29|33 30 77 |3 14|4 13|5 11|6 28|8 26|9 12|10 8|11 9|12 1|13 25|14 37|15 27|17 36|20 16|28 19|29 21|30 20|31 5|32 4|33 3 78 |3 4|4 14|5 18|6 20|7 10|8 5|10 16|11 21|12 9|13 7|14 6|15 22|16 17|28 28|29 29|30 30|31 31|32 32|33 33 79 |3 4|4 14|5 18|6 20|7 10|8 5|10 16|11 21|12 9|13 7|14 6|15 22|16 17|28 28|29 29|30 30|31 31|32 32|33 33 80 |3 27|4 30|5 3|6 31|7 28|8 25|10 4|11 1|12 19|13 18|14 26|15 32|16 33|28 10|29 11|30 12|31 13|32 14|33 15 81 |3 11|4 9|5 5|6 3|7 21|8 12|10 6|11 2|12 20|13 14|14 13|15 1|16 7|20 22|21 23|22 24|27 26|35 31|36 30|37 33|38 32|39 36|40 35|42 38 82 |3 19|4 10|5 12|6 16|7 23|8 20|10 13|11 15|12 22|13 21|14 43|15 14|16 44|17 42|20 24|21 25|22 26|27 28|35 33|36 32|37 34 83 |3 28|4 39|5 37|6 32|7 29|8 27|10 35|11 33|12 24|13 25|15 34|16 36|17 26|20 23|21 22|26 20|28 7|29 6|32 9|33 8 84 |3 9|4 19|5 17|6 12|7 20|8 7|10 15|11 13|12 21|13 6|14 8|15 14|16 16|20 22|21 23|22 24|27 26|35 31|36 30|37 32|38 33|39 36|40 35|42 38 85 |3 27|4 37|5 35|6 30|7 26|8 38|10 33|11 31|12 1|13 40|14 39|15 32|16 34|17 41|20 3|23 25|24 42|25 43|31 6|32 49|33 9|37 46 86 |1 25|3 19|4 23|5 21|9 22|20 16|23 27|24 28|25 14|27 33|28 3|29 4|30 5|31 6|32 7|33 8|34 10|36 32|39 69|42 70 87 |3 23|4 24|5 25|6 34|7 46|8 5|10 26|11 27|12 2|13 1|14 45|15 12|16 40|17 44|20 3|23 36|24 30|25 29|37 9|38 8|42 17 88 |3 13|4 6|5 3|6 12|7 39|8 20|10 4|11 19|12 28|13 27|15 10|17 36|20 29|21 35|22 41|24 5|25 8|26 37|27 38|37 9 89 |3 50|4 52|5 54|6 56|7 41|8 48|10 59|11 57|12 40|13 42|14 49|15 58|16 60|20 39|21 38|22 35|27 37|35 30|36 33|37 29|38 26|39 24|40 28|42 22 90 |3 6|4 5|5 4|6 1|7 18|8 17|10 2|11 12|12 19|13 16|14 30|15 13|16 31|17 29|20 32|23 21|24 22|36 27|38 11 91 |3 51|4 53|5 55|6 57|7 42|8 49|10 60|11 58|12 41|13 43|14 50|15 59|16 61|20 40|21 39|22 36|27 38|35 31|36 34|37 30|38 27|39 25|40 29|42 23 92 |4 14|5 12|8 8|9 13|10 22|12 15|13 7|20 6|23 34|24 35|25 36|27 1|31 32|32 33|33 27|34 38|36 37|38 40|39 41|40 43 93 |3 18|4 25|5 5|7 34|8 20|10 6|11 3|12 23|13 22|14 31|16 7|17 33|20 24|21 35|23 26|24 10|25 9|27 32 94 |3 4|4 14|5 18|6 20|7 10|8 5|10 16|11 21|12 9|13 7|14 6|15 22|16 17|20 11|21 12|22 1|27 56 95 |14 12|17 54|20 13|21 14|22 15|24 20|25 24|26 25|27 19|28 17|29 21|31 2|32 3|33 4|37 27|38 28 96 |3 26|4 28|5 30|6 38|7 21|8 24|10 31|11 36|12 20|13 22|14 25|15 35|28 10|29 11|30 13|31 15|32 14|33 12 97 |3 4|4 5|5 8|6 42|7 53|8 1|10 9|11 7|12 3|13 2|14 48|15 43|16 44|20 10|21 54|22 65|27 56|35 60|36 59|37 11|38 12|39 14|40 39|42 15 98 |1 7|3 5|4 3|8 8|9 1|10 4|12 6|13 10|24 22|25 21|28 16|29 14|33 15|37 25|38 27|39 20|42 17 99 |1 27|4 30|5 21|8 28|10 14|13 4|15 13|16 16|20 10|21 9|24 17|25 18|35 20|36 19|37 1|38 2 100 |3 13|4 18|5 17|6 31|7 45|8 12|10 16|11 15|12 10|13 11|14 43|15 32|16 33|17 42|20 9|24 7|25 8|30 2|32 19|36 41 101 |1 11|3 10|4 12|5 3|8 9|10 4|11 6|15 5|17 31|28 26|29 21|30 22|31 23|32 24|33 25|34 32 102 |1 1|2 5|4 4|5 12|6 2|10 11|11 9|14 6|16 8|20 25|27 30|28 32|29 33|30 34|31 35|32 36|33 37 103 |3 10|4 9|5 8|6 23|7 38|8 11|10 7|11 18|12 6|13 1|14 27|15 25|20 16|21 31|22 39|26 32|27 37 104 |3 28|4 11|5 7|6 4|7 34|8 29|10 8|11 3|12 33|13 31|14 30|15 1|17 32|20 35|21 36|22 37|27 40 105 |3 13|4 15|5 17|6 23|7 8|8 11|10 18|11 21|12 7|13 9|14 12|15 20|17 10|20 6|21 5|22 1|27 4 106 |1 1|2 5|4 4|5 12|6 2|10 11|11 9|14 6|16 8|20 21|23 42|28 34|29 35|30 36|31 37|32 38|33 39 107 |4 31|5 5|8 32|9 30|10 6|12 14|13 33|15 1|16 11|21 27|24 18|25 20|37 28|39 17|42 7 108 |1 11|3 12|4 10|5 8|9 9|12 14|13 13|17 19|20 15|24 3|25 21|35 35|36 37|37 4|38 5|42 22 109 |1 1|4 10|8 4|9 9|11 11|20 19|23 22|24 23|25 24|27 38|28 30|32 28|33 29|35 33|37 35|38 34 110 |3 6|4 58|5 46|6 31|7 35|8 15|10 52|11 18|12 34|13 27|15 8|20 43|21 44|22 2|25 41|26 26|27 21|35 42|39 4|42 12 111 |21 8|23 11|24 12|27 10|28 6|29 1|30 2|31 3|32 4|33 5|36 20|37 14|38 15|39 16|42 17 112 |8 27|10 30|11 35|12 21|13 22|19 26|20 19|24 8|28 6|29 3|30 4|31 16|32 5|33 17|37 12 113 |8 3|10 26|11 30|12 9|13 23|19 31|20 10|24 18|28 13|29 2|30 17|31 16|32 15|33 14|37 22 114 |1 21|4 25|5 26|8 19|9 27|12 17|13 18|24 4|25 5|28 11|31 15|32 14|33 13|34 6 115 |1 8|4 9|8 19|12 6|13 18|14 31|17 30|20 5|28 2|29 20|30 1|31 21|32 22|33 23 116 |1 17|4 18|8 22|12 8|13 15|14 31|17 30|20 16|28 4|29 23|30 5|31 24|32 6|33 7 117 |3 51|4 4|5 5|6 54|7 50|8 45|10 3|11 2|12 47|13 44|14 46|15 6|28 37|29 34|30 33|31 32|32 35|33 36 118 |4 30|5 34|9 35|10 33|12 28|13 27|27 22|34 11|37 5|38 3|39 7|40 2|41 6|42 8 119 |2 22|3 25|4 1|5 8|7 29|8 26|9 7|12 30|13 27|17 28|20 31|21 32|22 33|27 60 120 |21 22|23 23|24 24|25 42|27 25|28 4|29 5|30 6|31 7|32 8|33 9|36 31|37 11|38 26|40 27 121 |1 17|2 12|8 21|11 19|12 30|13 25|18 10|26 31|28 32|29 33|30 34|31 35|32 36|33 37 122 |24 3|27 6|28 7|29 8|30 9|31 10|32 11|33 12|34 29|35 31|37 26|38 28|40 27 123 |1 1|2 25|3 7|4 24|5 18|9 23|10 19|12 5|14 28|20 13|24 3|27 30|34 4 124 |1 20|2 33|4 21|5 30|8 18|10 22|12 7|13 17|18 4|26 34|28 10|29 11|32 13|33 14 125 |3 19|6 37|8 24|11 14|12 22|13 23|15 15|20 25|28 30|29 31|30 33|31 34|32 35|33 36 126 |3 12|8 20|12 9|13 21|14 18|18 13|25 15|28 25|34 30|35 27|36 16|37 1|38 29 127 |1 20|3 21|4 19|6 14|9 18|12 28|14 26|17 27|23 32|24 33|25 34|27 31|34 36|36 35 128 |1 20|3 19|4 21|6 26|9 22|12 14|14 17|17 18|23 3|24 4|25 5|27 1|34 7|36 6 129 |1 2|4 3|6 32|8 7|9 4|12 30|14 44|17 36|24 14|25 15|35 39|37 16|38 17|40 18|41 19 130 |1 12|4 16|9 17|12 3|17 10|18 13|23 8|24 22|27 7|34 40|35 35|37 36|38 37|42 39 131 |1 31|2 33|4 32|6 34|10 36|12 28|13 26|15 37|17 27|26 18|34 15|35 9|39 11|42 12 132 |1 36|4 37|8 34|13 33|18 39|19 41|20 30|28 22|29 19|30 18|31 17|32 20|33 21|34 27 133 |6 31|8 15|11 29|12 18|13 2|24 23|25 9|27 41|28 20|33 21|36 38|37 26|38 27|42 28 134 |7 37|8 33|12 38|13 35|14 34|17 36|18 30|20 39|21 40|22 41|24 45|25 46|27 43|36 48|37 50|38 51 135 |1 20|3 28|4 19|5 17|8 26|10 14|14 27|20 30|28 37|29 38|30 39|31 40|32 41|33 42 136 |7 29|8 22|12 28|13 25|14 23|17 26|18 44|20 30|21 31|22 10|24 56|25 89|27 24|36 91|37 85|38 86 137 |7 36|8 39|12 35|13 37|14 40|17 38|18 28|20 34|21 33|22 42|24 83|25 85|27 44|36 91|37 92|38 93 138 |7 39|8 35|12 40|13 37|14 36|17 38|18 32|20 41|21 42|22 43|24 47|25 48|27 45|36 50|37 52|38 53 139 |7 14|8 47|12 13|13 49|14 48|17 50|18 17|20 12|21 11|22 8|24 6|25 51|27 10|36 53|37 4|38 2 140 |24 5|25 4|28 9|29 10|30 11|31 12|32 13|33 14|34 6|36 1|37 28|38 29|42 33 141 |1 33|3 30|7 29|12 28|13 37|14 36|17 38|18 31|25 20|34 14|35 22|36 21|37 23 142 |1 18|3 11|4 14|5 1|8 24|10 2|14 45|20 13|28 16|29 27|30 31|31 10|32 26|33 17 143 |1 25|2 26|5 27|9 9|12 2|17 24|26 14|28 4|29 6|30 17|31 16|32 5|33 15 144 |1 2|3 3|4 1|8 4|10 6|11 18|15 17|17 27|24 32|35 36|36 35|37 39|38 40 145 |4 24|9 29|10 26|20 18|23 8|24 3|25 2|27 10|28 12|32 15|33 14|34 4|36 1 146 |1 17|3 13|4 16|5 1|8 14|10 2|14 47|20 19|28 23|29 24|30 25|31 26|32 27|33 28 147 |6 33|8 28|10 32|12 19|13 20|15 35|17 21|27 7|34 2|35 9|37 10|38 11|40 12 148 |1 27|5 29|10 30|11 32|12 23|15 31|20 22|25 9|27 7|36 10|37 13|38 15 149 |4 3|9 14|10 5|25 31|28 38|29 39|30 40|31 41|32 42|33 43|34 33|36 34 150 |25 34|28 29|29 24|30 25|31 26|32 27|33 28|35 35|37 36|38 38|40 39|41 40 [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 +1.23593 +0.999673 +0.025557 +0.000000 +3.141593 +24.77773 -14.73380 +0.00000 2 29 +1.61865 +0.000000 +0.000000 +1.000000 +3.073120 +24.90679 -15.09697 +0.00000 3 25 +1.31347 +0.000000 +0.000000 +1.000000 +0.129937 +26.07006 -15.10539 +0.00000 4 25 +1.31347 +0.000000 +0.000000 +1.000000 +0.129937 +26.07006 -15.10539 +0.00000 5 25 +1.20969 +0.000000 +0.000000 +1.000000 +0.020054 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