#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/D01035.sdf -osc ./DKCOMBU_PDBLIG_20240403/D01035 #DATE_START Apr 9,2024 4:2:47 #DATE_END Apr 9,2024 4:3:1 #COMP_TIME_PROGRESS 0.210705 seconds #COMP_TIME 14.488928 seconds #QUERY_FILENAME ./SDF_2D/D01035.sdf #QUERY_NAME D01035 #QUERY_FILETYPE S #QUERY_MOLFORMULA H2_C37_N2_O6 #QUERY_NATOM 47 #QUERY_NHEAVYATOM 45 #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 26463 #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]:CNCCCCCCCCOCOOCCCCCCCCCCCCCCOCCCCCCOCCCOCNCCC # [ring_for_query]:aaaaaaaaaaaaaaaaaaaaa aaaaaaaaaaaaa aa aaa # [atom_number_for_query]: 111111111122222222223333333333444444 # :123456789012345678901234567890123456789013456 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :--------------------------------------------- 1 15923 0 0 C/CU9.sdf 0.409 0.788 0.800 27 48 85.000 H48_C40_N2_O6 --CC--C-------CCCCCC--C-----OCCCCCCOCCCOCNCCC 2 36082 0 0 T/TC9.sdf 0.385 0.731 0.739 25 45 64.000 H42_C37_N2_O6 --CCC--------OCCCCCC--C------CCCCCC--CCOCNCCC 3 36595 0 0 T/TUB.sdf 0.385 0.731 0.739 25 45 64.000 H41_C37_N2_O6 --CCC--------OCCCCCC--C------CCCCCC--CCOCNCCC 4 25828 0 0 K/KYL.sdf 0.353 0.769 0.788 24 47 12.000 H46_C39_N2_O6 -------------OCCCCCC--------OCCCCCCOCCCOCNCCC 5 21026 0 0 G/G7R.sdf 0.344 0.755 0.698 22 41 73.000 H36_C31_N4_O6 -------------OCCCCCC--------OCCCCCCOCC-OCNCC- 6 3760 0 0 3/34G.sdf 0.333 0.778 0.730 20 35 69.000 H40_C29_N2_O4 -------------OCCCCCC-----C---C-CCCC--CCOCNCC- 7 25723 0 0 K/K0F.sdf 0.333 0.778 0.745 20 35 70.000 H29_C29_N2_O4 CNCCCCCCCCOCO------------CCC-CCC--C---------- 8 42136 0 0 Y/YAT.sdf 0.333 0.778 0.730 20 35 69.000 H40_C29_N2_O4 -------------OCCCCCC-----C---C-CCCC--CCOCNCC- 9 33862 0 0 R/RO0.sdf 0.328 0.809 0.771 21 40 47.000 H38_C33_N2_O5 -------------OCCCCCC--------O--CCCCOCCCOCNCC- 10 23370 0 0 I/IYM.sdf 0.328 0.723 0.702 20 36 49.000 H35_C28_N3_O5 -------------OCCCCCC----------CC--COCCCOCNCCC 11 14505 0 0 B/BQ1.sdf 0.302 0.708 0.697 19 37 87.000 H31_C32_N2_O2_BR C-CCCCCCCC----CCCC-C-----------------C-OC-CC- 12 22491 0 0 I/IBQ.sdf 0.302 0.708 0.697 19 37 87.000 H31_C32_N2_O2_I C-CCCCCCCC----CCCC-C-----------------C-OC-CC- 13 27005 0 0 L/LKO.sdf 0.300 0.733 0.727 18 33 63.000 H25_C27_N2_O4 --------------CCCCCC-----C--OCCCCCCOCC------C 14 3104 0 0 2/2LN.sdf 0.295 0.717 0.692 18 34 78.000 H36_C27_N2_O5 CNCCCC---------CC----C-------CC----OCC---NCCC 15 25367 0 0 K/KQT.sdf 0.295 0.756 0.736 18 34 62.000 H27_C28_N2_O4 --------------CCCCCC-----C--OCCCCCCOCC------C 16 12142 0 0 9/966.sdf 0.286 0.800 0.715 20 45 114.000 H49_C35_N_O9 ------CC------C-CCCC---------CCCCCCOCCCOC--C- 17 30395 0 0 O/OWG.sdf 0.286 0.765 0.726 20 45 70.000 H38_C33_N6_O6 -------------OCCCCCC---------CCCC-COCC-OCN-CC 18 26807 0 0 L/LWB.sdf 0.277 0.729 0.730 18 38 83.000 H33_C30_N5_O3 -------CC--C-OCCCCCC---------CCCCCC--C----C-- 19 33270 0 0 Q/QQS.sdf 0.277 0.729 0.702 18 38 55.000 H49_C31_N5_O2 -------------OCCCCCC---------C-CCCC-CC-OCNC-- 20 25835 0 0 K/K16.sdf 0.274 0.717 0.693 17 34 55.000 H38_C28_N2_O4 -------------OCCCCCC---------CC-CC---C-OCNCC- 21 7527 0 0 6/65P.sdf 0.273 0.714 0.699 18 39 79.000 H32_C31_N2_O4_F2 ------CCC--CO-CCC-CC---------CCCCCC---C-C---- 22 12062 0 0 9/9Z9.sdf 0.273 0.867 0.725 18 39 90.000 H56_C34_O5 ------CCCCOC--CCC------------CCCCCCOCC------- 23 10752 0 0 8/8YZ.sdf 0.271 0.745 0.699 19 44 81.000 H34_C35_N2_O7 ------CCC-O-O-CCCCCC---------CCCCCCOC-------- 24 4900 0 0 4/41J.sdf 0.267 0.727 0.730 20 50 104.000 H63_C42_N_O7 CNCCC-C--C--------CCC-C--CCC-CC-CC--CC------- 25 35255 0 0 S/SQX.sdf 0.267 0.727 0.713 20 50 111.000 H63_C42_N_O7 -NCCC-CCCC-C--------C-C--CCC-CC-CC--CC------- 26 6105 0 0 5/50B.sdf 0.265 0.720 0.752 18 41 62.000 H34_C36_N_O4 --------------CCCCCC-----C--OCCCCCCOCC------C 27 19006 0 0 F/FC7.sdf 0.265 0.720 0.697 18 41 118.000 H50_C32_O9 C-CC-CCCC----OC-CCCCCCC--------------C----C-- 28 10746 0 0 8/8YQ.sdf 0.264 0.655 0.696 19 46 82.000 H35_C36_N2_O7_CL ------CCC-O-O-CCCCCC---------CCCCCCOC-------- 29 24144 0 0 J/JQT.sdf 0.264 0.655 0.696 19 46 82.000 H33_C36_N2_O7_CL ------CCC-O-O-CCCCCC---------CCCCCCOC-------- 30 10314 0 0 8/8KL.sdf 0.262 0.745 0.717 17 37 34.000 H28_C31_N2_O4 --------------CCCCCC-----C--OCCCCCCOCC------- 31 24510 0 0 J/JGU.sdf 0.261 0.740 0.708 18 42 83.000 H31_C33_N_O6_F2 ---CC-CCCC---OCCC--C---------CC--CC-C----N--C 32 25204 0 0 K/KJJ.sdf 0.261 0.776 0.734 18 42 104.000 H41_C35_N2_O4_F ------CCC---O-CCCC-C---------CC-CC---C--CNCC- 33 23827 0 0 J/JDG.sdf 0.258 0.729 0.696 17 38 56.000 H49_C31_N5_O2 -----------C-OCCCCCC---------CCCCCC----OC--C- 34 11779 0 0 9/9P2.sdf 0.257 0.692 0.693 18 43 85.000 H35_C36_N3_O4 ---CC-CCCCOCO---C------------CCCCCC--C---N--- 35 41961 0 0 Y/YGR.sdf 0.257 0.725 0.717 18 43 91.000 H37_C31_N4_O7_BR ----CCCC---C--CCCC-CC--C---C---------C-OC-CC- 36 36746 0 0 T/T58.sdf 0.256 0.750 0.757 20 53 93.000 H53_C43_N_O9 --CC--CC--------------C--CCCOCCCCCCOC-C--N-C- 37 42088 0 0 Y/YHR.sdf 0.254 0.780 0.725 18 44 87.000 H40_C33_N2_O9 ----------------CCCC-----C--OCCCCCCOCC---NCC- 38 1913 0 0 1/1N9.sdf 0.250 0.792 0.719 19 50 81.000 H46_C37_N6_O7 --------------C--C-C-----C--OCCCCCCOCC-OCNCC- 39 23604 0 0 J/J3M.sdf 0.250 0.702 0.692 16 35 76.000 H29_C30_N_O4 ------CC--OC--CCCC-----------CCCCCC-------CC- 40 7828 0 0 6/6EU.sdf 0.247 0.750 0.705 18 46 85.000 H40_C37_O9 ---CC-CCCCO-O-C----C---------CCCCCCOC-------- 41 8445 0 0 6/6XQ.sdf 0.247 0.784 0.740 18 46 125.000 H45_C38_N3_O5 ---CC-C--C----CCCCCC---------CCCCC-----OC---C 42 13516 0 0 A/AWI.sdf 0.246 0.870 0.795 17 41 91.000 H35_C34_N_O6 ----------------CCCC-----C--OCCCCCCOCC----CC- 43 15672 0 0 C/CN7.sdf 0.246 0.720 0.726 17 41 83.000 H36_C35_N2_O4 -NC-CC---C----------CC---CCCOCCCCCC---------- 44 40243 0 0 W/WUC.sdf 0.244 0.732 0.719 19 52 78.000 H41_C39_N5_O5_F_S_CL -NC--C-CC--------C---C---CCCOCCCCCC------N--C 45 2355 0 0 1/1V7.sdf 0.240 0.824 0.710 18 48 71.000 H39_C37_N4_O6_BR --------------CCCCCC-----C--OCCCCCCOCC---N--- 46 15486 0 0 C/CHR.sdf 0.240 0.755 0.698 18 48 86.000 H33_C35_N_O12 ------CCC-OCO-CCC--C----------CCCC-OC-C----C- 47 30559 0 0 O/O20.sdf 0.239 0.796 0.722 17 43 84.000 H46_C36_N3_O3_CL --CC--C-C--C--CCCCCCC----------------C---NCCC 48 42017 0 0 Y/YLT.sdf 0.239 0.725 0.697 17 43 64.000 H41_C33_N2_O6_S_CL --------------CCCCCCC-C--CCC---CCCC---C---C-- 49 34417 0 0 R/RBR.sdf 0.239 0.766 0.712 16 38 106.000 H53_C32_N2_O4 -------CC---O-CCCCCC--------OC--CCC-CC------- 50 1683 0 0 1/1F5.sdf 0.236 0.745 0.708 17 44 101.000 H50_C33_O11 --CC-CCCC----OC-CCCCCCC-------------------C-C 51 2314 0 0 1/1GF.sdf 0.236 0.780 0.761 17 44 81.000 H33_C35_O8_F C--CCCCCCCO---C----C--C--CCC-----------OC---- 52 2313 0 0 1/1AS.sdf 0.236 0.780 0.761 17 44 64.000 H33_C35_O8_F -------CCC-C-OCCCCCC---------C-C--C-C--OC---- 53 15986 0 0 C/CW7.sdf 0.236 0.745 0.708 17 44 101.000 H50_C33_O11 --CC-CCCC----OC-CCCCCCC-------------------C-C 54 24504 0 0 J/JFL.sdf 0.232 0.700 0.707 16 40 64.000 H32_C32_N3_O4_F ---CC-CCCC---OC-C-C------------CCCC------N--C 55 4871 0 0 4/40P.sdf 0.231 0.714 0.715 18 51 104.000 H61_C41_N_O9 ------CC------C--CCCC-C----C-CCCCC---CC---CC- 56 15981 0 0 C/CW1.sdf 0.230 0.750 0.709 17 46 111.000 H52_C34_O12 --CCCCC--C-C-OC-CCCCC-C-------------------C-C 57 42133 0 0 Y/Y9D.sdf 0.230 0.717 0.725 17 46 91.000 H45_C36_N7_O3 ---CCCCCCC----CCC------------CC--CC-CC---N--- 58 24505 0 0 J/JFR.sdf 0.229 0.686 0.705 16 41 64.000 H34_C33_N3_O4_F ---CC-CCCC---OC-C-C------------CCCC------N--C 59 40537 0 0 X/XAM.sdf 0.225 0.703 0.731 20 64 114.000 H60_C44_N4_O14_CL2 ------CCC--C-OCCCCCC---------CC-CC-OCCC-----C 60 13515 0 0 A/AQL.sdf 0.224 0.745 0.711 15 37 63.000 H29_C30_N_O6 C-CCC-CCCC-COO-C----------CC---------------C- 61 19516 0 0 F/FSC.sdf 0.224 0.632 0.713 17 48 83.000 H56_C36_O12 --CC-CCCC----OC-CCCCCCC-----------------C---C 62 17790 0 0 E/ECT.sdf 0.222 0.768 0.734 18 54 93.000 H43_C39_N3_O11_S --------------CCCCCC-----C--OC--C-C-CCC-CNCC- 63 31954 0 0 P/PZ1.sdf 0.222 0.833 0.693 16 43 88.000 H41_C34_N3_O6 C-CCCC----------------C---CC-CCCCCCOC-------- 64 6466 0 0 5/5B8.sdf 0.221 0.880 0.739 17 49 50.000 H56_C39_N2_O8 ------------------CC-----C--OCCCCCCOC-COC-CC- 65 13523 0 0 A/A4U.sdf 0.221 0.741 0.723 17 49 85.000 H45_C39_N7_O3 -------CC--C--CCCCCC---------CCCCCC----OC---- 66 12616 0 0 A/AAY.sdf 0.219 0.816 0.720 16 44 66.000 H49_C37_N_O6 --------------CCCCCC---------CCCC-C---COC-CC- 67 25984 0 0 L/L2Q.sdf 0.218 0.759 0.748 17 50 50.000 H54_C40_N2_O8 ------------------CC-----C--OCCCCCCOC-COC-CC- 68 32763 0 0 Q/Q6N.sdf 0.218 0.759 0.701 17 50 104.000 H51_C39_N5_O6 C-CCCC-C------CCCCCCC-C---------------COC---- 69 35775 0 0 S/SIT.sdf 0.216 0.667 0.697 16 45 64.000 H54_C34_O11 --CC-CCCC----OC-CCCCCCC---------------------C 70 20973 0 0 G/GDF.sdf 0.214 0.729 0.715 18 57 84.000 H54_C45_N4_O8 ---C-CC-CC----CCCCCC-----------CC-C--C-OC---C 71 12927 0 0 A/AKC.sdf 0.213 0.784 0.702 16 46 90.000 H39_C36_N3_O7 ---CCCC-------C-C-C----------CCCCCC--CC-----C 72 17793 0 0 E/ECY.sdf 0.213 0.717 0.709 16 46 64.000 H39_C37_N4_O4_CL CNC-CC---------------C---CCCOCCCCCC---------- 73 8516 0 0 6/6ZT.sdf 0.211 0.720 0.698 15 41 74.000 H34_C32_N4_O3_CL2 C-CC--CCC-----CCCCCC-C-----------------OC---- 74 14268 0 0 B/BIM.sdf 0.211 0.720 0.696 15 41 55.000 H33_C34_N5_O2 C--CCCCC-------CCC----C---CC--CC-----------C- 75 21015 0 0 G/GEI.sdf 0.211 0.792 0.706 15 41 86.000 H43_C34_N2_O4_F --------------CCCCCC---------CCCCC---C-OC---C 76 23606 0 0 J/J3P.sdf 0.211 0.720 0.717 15 41 81.000 H33_C34_N3_O4 -----CCCC---O-C-CCCC----------CC-----C--C--C- 77 1465 0 0 1/18Y.sdf 0.211 0.736 0.692 16 47 94.000 H40_C33_O14 --CC----CC--O-CCCCCCC----------------C--C-CC- 78 22080 0 0 H/HY5.sdf 0.211 0.704 0.701 16 47 64.000 H57_C36_N_O10 --CC-CCCC----OC-CCCCCCC---------------------C 79 24993 0 0 K/KAR.sdf 0.209 0.677 0.716 18 59 115.000 H56_C46_N5_O7_CL C---CCC--C----CCCCCCC-----------C----C-OC-C-C 80 38478 0 0 V/VLB.sdf 0.209 0.705 0.710 18 59 108.000 H58_C46_N4_O9 C---CCC--C----CCCCCCC-----------CC---C-OC---C 81 9622 0 0 7/7T8.sdf 0.208 0.740 0.692 15 42 73.000 H37_C31_N_O10 ---CC-CCCC----C-C-------------CCCCC--C--C---- 82 33374 0 0 R/R1H.sdf 0.208 0.722 0.692 16 48 40.000 H38_C38_N4_O6 -------------OCCCCCC----------CCC----C-OCNCC- 83 33377 0 0 R/R1Q.sdf 0.207 0.694 0.700 18 60 109.000 H56_C46_N4_O10 C---CCC--C----CCCCCCC-----------CC---C-OC---C 84 22925 0 0 I/IXP.sdf 0.207 0.657 0.728 19 66 85.000 H50_C49_N3_O13_CL --CCC-CCCC--O-CCCCCC--C---CC-----------OC---- 85 1869 0 0 1/1M0.sdf 0.205 0.630 0.705 15 43 80.000 H32_C38_N4_O ------CC------C-CC-----------CCCCCCOC-----CC- 86 4040 0 0 3/3CS.sdf 0.205 0.760 0.703 15 43 83.000 H37_C36_N2_O4_I ----------------C-CC---------CCCCCC---COC-CCC 87 23118 0 0 I/I61.sdf 0.205 0.725 0.702 15 43 96.000 H44_C34_O9 --CC--CC--O---CC-CCC--CC---C--------------CC- 88 27793 0 0 M/MLK.sdf 0.205 0.741 0.696 16 49 100.000 H50_C37_N2_O10 ------CCC--------CCC---------CCCCCC---COC--C- 89 42013 0 0 Y/YKT.sdf 0.205 0.724 0.736 17 55 64.000 H54_C41_N4_O7_F_S_CL --------------CCCCCCC-C---CCO--CCCC---C---C-- 90 17784 0 0 E/ECM.sdf 0.203 0.667 0.690 16 50 75.000 H39_C39_N5_O4_CL2 --CCC-CCCC-----C--CC-C-----------C---C---N-CC 91 12994 0 0 A/AM7.sdf 0.200 0.698 0.702 15 45 53.000 H35_C35_N4_O5_F ----------------CC-------CCCOCCCCCCOC------C- 92 40253 0 0 W/WLW.sdf 0.198 0.603 0.701 18 64 49.000 H47_C49_N7_O5_F_S_CL C--CCC---C----CC--C----------CCCCCCOC-C-----C 93 34201 0 0 R/RTQ.sdf 0.197 0.784 0.699 15 46 42.000 H45_C35_N3_O8 ------------------CC-----C--OCCCCCC---COC-CC- 94 9968 0 0 8/865.sdf 0.195 0.614 0.691 15 47 81.000 H36_C37_N6_O4 -NC-CC---C----------CC---CCCOC--CCC---------- 95 38010 0 0 U/U8C.sdf 0.195 0.769 0.715 15 47 37.000 H45_C37_N_O8_S -----------------CCC-----C--OCCCCCC---COC--C- 96 30094 0 0 O/OJT.sdf 0.192 0.691 0.706 15 48 40.000 H36_C36_N4_O5_S_CL2 --CCCC---C---------------CC--CCCCCCOC-------- 97 38009 0 0 U/U83.sdf 0.192 0.755 0.706 15 48 37.000 H44_C37_N_O8_S_CL -----------------CCC-----C--OCCCCCC---COC--C- 98 35567 0 0 S/S8N.sdf 0.190 0.741 0.727 15 49 41.000 H51_C38_N3_O8 ------------------CC-----C--OCCCCCC---COC-CC- 99 13096 0 0 A/AP1.sdf 0.188 0.727 0.715 15 50 37.000 H47_C38_N_O11 -----------------CCC-----C--OCCCCCC---COC--C- 100 25207 0 0 K/KJP.sdf 0.188 0.696 0.697 15 50 57.000 H39_C39_N5_O4_CL2 --CCC-CCCC----C-C-C--C----------CC-------N--C 101 3238 0 0 2/2PQ.sdf 0.187 0.780 0.710 14 44 52.000 H41_C38_N_O5 --------------CC-CCC---------CCCCCC---COC---- 102 25625 0 0 K/KZD.sdf 0.187 0.816 0.737 14 44 81.000 H44_C36_N3_O4_F CNCC-CC-CC-C--CC----------------CC----C------ 103 3859 0 0 3/37L.sdf 0.185 0.714 0.726 15 51 37.000 H47_C39_N_O11 -----------------CCC-----C--OCCCCCC---COC--C- 104 35557 0 0 S/S5W.sdf 0.185 0.778 0.741 15 51 44.000 H51_C41_N_O9 ------------------CC-----C--OCCCCCC---COC-CC- 105 36662 0 0 T/TXL.sdf 0.184 0.689 0.707 16 58 124.000 H53_C43_N_O14 -----------C-OCCCCCC---------CCCCCC---C---C-- 106 34190 0 0 R/R3B.sdf 0.183 0.764 0.741 15 52 44.000 H53_C42_N_O9 ------------------CC-----C--OCCCCCC---COC-CC- 107 16372 0 0 D/D6T.sdf 0.182 0.705 0.724 16 59 36.000 H50_C46_N6_O7 -------------OCCCCCC----------CCC----C-OCNCC- 108 30095 0 0 O/OJW.sdf 0.181 0.690 0.718 15 53 73.000 H38_C38_N6_O6_F_S_CL ----CCCC--O---CC---C---------CCCCCC---C------ 109 3252 0 0 2/2Q6.sdf 0.179 0.707 0.698 15 54 64.000 H55_C44_N5_O5 --------------CCCCCC---------CC-CCC---COC---C 110 6474 0 0 5/5BG.sdf 0.179 0.737 0.727 15 54 37.000 H54_C42_N2_O10 -----------------CCC-----C--OCCCCCC---COC--C- 111 21067 0 0 G/GY1.sdf 0.179 0.737 0.744 15 54 37.000 H53_C42_N_O11 -----------------CCC-----C--OCCCCCC---COC--C- 112 30098 0 0 O/OK2.sdf 0.179 0.623 0.704 15 54 60.000 H38_C40_N6_O5_F_S_CL C---CC---C---OC-CC-------------CCCC--C-----CC 113 38016 0 0 U/UCO.sdf 0.179 0.737 0.719 15 54 37.000 H44_C40_N_O11_S_CL -----------------CCC-----C--OCCCCCC---COC--C- 114 28465 0 0 N/N2V.sdf 0.178 0.606 0.712 16 61 51.000 H47_C50_N3_O6_CL2 ---CC-CCCCO-O-C--------------CCCCCC---C------ 115 36747 0 0 T/T5B.sdf 0.176 0.724 0.733 15 55 41.000 H55_C43_N_O11 ------------------CC-----C--OCCCCCC---COC-CC- 116 36748 0 0 T/T5H.sdf 0.176 0.724 0.734 15 55 41.000 H55_C43_N_O11 ------------------CC-----C--OCCCCCC---COC-CC- 117 34191 0 0 R/R3E.sdf 0.174 0.712 0.760 15 56 44.000 H57_C45_N_O10 ------------------CC-----C--OCCCCCC---COC-CC- 118 7682 0 0 6/6AK.sdf 0.173 0.667 0.691 14 50 55.000 H39_C39_N5_O4_CL2 ---CC-C--C-----CCC-CC-C------------------NCCC 119 2491 0 0 2/232.sdf 0.172 0.594 0.703 15 57 55.000 H56_C49_N6_O2 CNCCCCCCCC-----C--CC-C------------------C---- 120 8616 0 0 7/70R.sdf 0.172 0.672 0.708 15 57 73.000 H37_C39_N6_O6_F4_S_CL ----CCCC--O---CC---C---------CCCCCC---C------ 121 3858 0 0 3/37K.sdf 0.170 0.746 0.760 15 58 43.000 H60_C46_N2_O10 ------------------CC-----C--OCCCCCC---COC-CC- 122 17912 0 0 E/EH5.sdf 0.169 0.705 0.699 15 59 72.000 H51_C46_N3_O10 ---CC-CCCCOCO-------C----CCC-CC-------------- 123 41791 0 0 Y/YUY.sdf 0.169 0.651 0.696 15 59 83.000 H72_C44_O15 --------------CCCCCC---------CC-CC---C-OC-CC- 124 14243 0 0 B/BHW.sdf 0.168 0.562 0.691 18 80 96.000 H59_C55_N5_O20 --------------C-CCCC-----C--OCCC-CCOCC--C-CC- 125 23305 0 0 I/I7Y.sdf 0.167 0.694 0.725 15 60 83.000 H74_C45_O15 --------------CCCCCC---------CC-CC---C-OC-CC- 126 42014 0 0 Y/YKX.sdf 0.167 0.782 0.706 14 53 41.000 H45_C38_N5_O7_F_S_CL -------CC-OC--CCCCCC---------CC----OC-------- 127 20196 0 0 G/GBW.sdf 0.165 0.614 0.702 16 68 67.000 H64_C50_N8_O9_S CNCCCCC--C----CC---C-C-----------------OC-CC- 128 31914 0 0 P/PXT.sdf 0.165 0.606 0.699 15 61 78.000 H68_C47_O14 ------CCC-OC--C----C---------CC-CCC--C--C---C 129 21308 0 0 H/H7T.sdf 0.165 0.737 0.692 14 54 62.000 H58_C42_N8_O4 ---CC-CCCC---O----------------CCCCCOC-------- 130 22895 0 0 I/IVM.sdf 0.163 0.672 0.727 15 62 67.000 H74_C48_O14 --C-CC---C--------------CCCCOC-CC-COC-------- 131 1678 0 0 1/1F0.sdf 0.160 0.741 0.692 13 49 67.000 H48_C38_N4_O4_S_CL2 ------C-------CC---C---------CCCCCC----OCN--- 132 11481 0 0 9/9EA.sdf 0.159 0.619 0.729 14 57 68.000 H46_C46_N6_O5 -------CC--C--C-C-C----------CCCCCC--C---N--- 133 34405 0 0 R/R42.sdf 0.154 0.667 0.706 14 60 67.000 H51_C44_N_O15 ----CC---C---OCCCCCCC-CC---C----------------- 134 33883 0 0 R/ROM.sdf 0.154 0.721 0.725 14 60 44.000 H45_C43_N3_O13_CL ----CC---C----CCCCCC--C----C-----------OC-C-- 135 25073 0 0 K/KDW.sdf 0.153 0.614 0.753 15 68 66.000 H58_C54_N8_O6 --------------CCC--C-----C--OCCCCCC-----C-CC- 136 30101 0 0 O/OK5.sdf 0.151 0.597 0.700 14 62 57.000 H44_C47_N6_O6_F_S_CL -----------------CCC-----C---CCCCCC--C-OC-C-- 137 42012 0 0 Y/YKL.sdf 0.147 0.652 0.714 14 64 39.000 H59_C46_N7_O8_F_S_CL -------CC--CO-CCCCCC---------CC----OC-------- 138 42015 0 0 Y/YLF.sdf 0.147 0.652 0.714 14 64 39.000 H59_C46_N7_O8_F_S_CL -------CC--CO-CCCCCC---------CC----OC-------- 139 36427 0 0 T/TOT.sdf 0.146 0.619 0.704 13 57 43.000 H58_C49_N6_S2 ------------------C-----CCC----C-CC--CC--NCCC 140 34197 0 0 R/R3F.sdf 0.144 0.776 0.731 13 58 72.000 H57_C43_N5_O10 ----------------CC-----------CCCCCC-CC--C-CC- 141 43033 0 0 Z/ZNI.sdf 0.138 0.646 0.718 13 62 62.000 H60_C47_N8_O6_S C-CCC----C----C-C---C-CC---C-----------OC---- 142 3860 0 0 3/37M.sdf 0.136 0.524 0.703 15 80 42.000 H64_C63_N2_O15 ------------------CC-----C--OCCCCCC---COC-CC- 143 8568 0 0 6/6I2.sdf 0.136 0.695 0.696 12 55 54.000 H43_C46_N3_O6 C-CC-C---C----CCC---C-C------------------NC-- 144 34196 0 0 R/R2F.sdf 0.136 0.786 0.728 12 55 56.000 H53_C41_N5_O9 C--CCCCC--O---CC----C-----CC----------------- 145 40258 0 0 W/WME.sdf 0.136 0.603 0.705 14 72 69.000 H51_C53_N6_O9_F_S_CL2 -NC------------------C--CCC-OCCCCCC---C------ 146 33415 0 0 R/R3M.sdf 0.130 0.763 0.724 12 59 56.000 H57_C43_N5_O11 C--CCCCC--O---CC----C-----CC----------------- 147 33414 0 0 R/R3G.sdf 0.130 0.763 0.724 12 59 56.000 H57_C43_N5_O11 C--CCCCC--O---CC----C-----CC----------------- 148 36317 0 0 T/TKY.sdf 0.130 0.494 0.701 15 85 84.000 H79_C62_N9_O12_F2 CNCCCC-C------C-C-CC-C----------CC---C------- 149 3070 0 0 2/2KO.sdf 0.126 0.726 0.728 12 62 55.000 H61_C45_N5_O12 ---------------CCC------C-C--C---CC--C-OC--C- 150 37916 0 0 U/U5I.sdf 0.124 0.603 0.697 12 64 45.000 H48_C52_N4_O8 --------------CCCCC----------CC--C-OCC-----C- [ATOM_MATCHING] 1 |3 34|4 35|7 30|15 27|16 28|17 24|18 23|19 25|20 26|23 36|29 11|30 12|31 13|32 14|33 15|34 16|35 17|36 39|37 48|38 19|39 18|40 40|41 41|43 20|44 21|45 22|46 45 2 |3 15|4 14|5 13|14 11|15 9|16 10|17 5|18 4|19 7|20 8|23 18|30 31|31 30|32 35|33 34|34 33|35 32|38 6|39 36|40 37|41 38|43 1|44 2|45 3|46 43 3 |3 26|4 27|5 28|14 20|15 2|16 3|17 4|18 5|19 6|20 1|23 34|30 30|31 38|32 31|33 32|34 23|35 29|38 7|39 22|40 36|41 44|43 8|44 9|45 10|46 41 4 |14 12|15 2|16 3|17 5|18 7|19 9|20 11|29 8|30 22|31 21|32 20|33 19|34 18|35 23|36 6|37 24|38 45|39 17|40 10|41 15|43 46|44 44|45 43|46 16 5 |14 36|15 35|16 37|17 77|18 11|19 12|20 33|29 28|30 27|31 25|32 24|33 6|34 9|35 29|36 26|37 7|38 38|40 34|41 13|43 31|44 32|45 10 6 |14 31|15 30|16 29|17 28|18 26|19 27|20 33|26 1|30 4|32 18|33 19|34 20|35 3|38 22|39 21|40 34|41 35|43 23|44 24|45 25 7 |1 27|2 3|3 25|4 30|5 29|6 28|7 31|8 34|9 33|10 32|11 14|12 35|13 15|26 8|27 2|28 7|30 10|31 4|32 5|35 6 8 |14 31|15 30|16 29|17 28|18 26|19 27|20 33|26 1|30 4|32 18|33 19|34 20|35 3|38 22|39 21|40 34|41 35|43 23|44 24|45 25 9 |14 14|15 9|16 4|17 1|18 2|19 6|20 12|29 30|32 24|33 18|34 13|35 17|36 28|37 31|38 3|39 7|40 16|41 22|43 8|44 10|45 5 10 |14 9|15 10|16 11|17 12|18 13|19 14|20 15|31 32|32 35|35 6|36 33|37 34|38 25|39 5|40 16|41 17|43 19|44 1|45 18|46 2 11 |1 32|3 21|4 13|5 16|6 27|7 9|8 14|9 20|10 23|15 10|16 15|17 22|18 24|20 17|38 33|40 3|41 37|44 36|45 34 12 |1 32|3 21|4 13|5 16|6 27|7 9|8 14|9 20|10 23|15 10|16 15|17 22|18 24|20 17|38 33|40 3|41 37|44 36|45 34 13 |15 3|16 23|17 8|18 7|19 5|20 2|26 11|29 4|30 12|31 17|32 16|33 15|34 14|35 13|36 6|37 18|38 20|46 27 14 |1 32|2 30|3 29|4 28|5 34|6 33|16 22|17 7|22 31|30 11|31 12|36 13|37 14|38 6|43 5|44 25|45 24|46 2 15 |15 3|16 23|17 8|18 7|19 5|20 2|26 11|29 4|30 12|31 17|32 16|33 15|34 14|35 13|36 6|37 18|38 20|46 27 16 |7 1|8 24|15 13|17 16|18 17|19 15|20 18|30 33|31 34|32 32|33 30|34 27|35 31|36 45|37 35|38 2|39 6|40 38|41 26|45 22 17 |14 43|15 20|16 21|17 16|18 17|19 18|20 19|30 30|31 33|32 32|33 29|35 28|36 45|37 31|38 15|40 44|41 26|43 35|45 14|46 13 18 |8 22|9 26|12 24|14 20|15 19|16 27|17 28|18 1|19 13|20 14|30 35|31 36|32 37|33 38|34 33|35 34|38 29|44 11 19 |14 18|15 17|16 20|17 2|18 1|19 16|20 15|30 34|32 32|33 31|34 30|35 33|37 38|38 3|40 14|41 13|43 4|44 21 20 |14 33|15 2|16 3|17 4|18 19|19 20|20 1|30 9|31 10|33 7|34 15|38 5|40 34|41 28|43 29|44 17|45 18 21 |7 28|8 27|9 22|12 24|13 23|15 5|16 18|17 9|19 7|20 30|30 14|31 3|32 2|33 1|34 12|35 4|39 11|41 37 22 |7 32|8 31|9 34|10 35|11 38|12 37|15 4|16 5|17 6|30 16|31 17|32 18|33 19|34 11|35 13|36 20|37 21|38 7 23 |7 44|8 43|9 38|11 42|13 39|15 32|16 33|17 28|18 29|19 30|20 31|30 12|31 11|32 21|33 22|34 23|35 25|36 10|37 9 24 |1 43|2 42|3 41|4 47|5 46|7 49|10 45|19 30|20 31|21 40|23 39|26 35|27 36|28 38|30 19|31 21|33 25|34 23|37 14|38 10 25 |2 44|3 43|4 12|5 13|7 11|8 9|9 8|10 14|12 5|21 42|23 41|26 37|27 38|28 40|30 29|31 28|33 24|34 25|37 31|38 21 26 |15 3|16 23|17 8|18 7|19 5|20 2|26 11|29 4|30 12|31 17|32 16|33 15|34 14|35 13|36 6|37 18|38 20|46 27 27 |1 25|3 33|4 37|6 24|7 38|8 14|9 15|14 2|15 1|17 9|18 7|19 5|20 3|21 34|22 27|23 36|38 11|44 39 28 |7 5|8 4|9 29|11 12|13 26|15 1|16 10|17 11|18 36|19 35|20 34|30 39|31 19|32 6|33 8|34 37|35 38|36 23|37 18 29 |7 27|8 26|9 25|11 42|13 41|15 18|16 17|17 16|18 21|19 20|20 19|30 10|31 9|32 14|33 13|34 12|35 11|36 39|37 8 30 |15 10|16 7|17 3|18 6|19 13|20 11|26 26|29 36|30 8|31 15|32 19|33 18|34 9|35 2|36 37|37 29|38 1 31 |4 7|5 6|7 8|8 2|9 3|10 4|14 9|15 10|16 19|17 20|20 11|30 31|31 35|34 27|35 30|37 37|43 22|46 23 32 |7 12|8 17|9 16|13 21|15 2|16 1|17 23|18 4|20 3|30 37|31 42|33 35|34 8|38 34|41 6|43 33|44 32|45 31 33 |12 2|14 38|15 11|16 17|17 3|18 18|19 31|20 10|30 27|31 28|32 29|33 30|34 25|35 26|40 37|41 9|45 4 34 |4 23|5 31|7 24|8 25|9 29|10 30|11 26|12 27|13 28|17 9|30 40|31 41|32 42|33 43|34 38|35 39|38 8|43 7 35 |5 18|6 24|7 5|8 6|12 10|15 3|16 25|17 26|18 31|20 2|21 15|24 16|28 17|38 27|40 36|41 1|44 29|45 30 36 |3 48|4 49|7 50|8 51|23 46|26 43|27 44|28 45|29 42|30 41|31 38|32 35|33 34|34 32|35 33|36 39|37 40|39 25|43 22|45 18 37 |17 7|18 6|19 15|20 16|26 21|29 40|30 1|31 2|32 11|33 10|34 32|35 31|36 3|37 4|38 8|43 36|44 34|45 5 38 |15 10|18 3|20 11|26 32|29 31|30 20|31 19|32 18|33 17|34 8|35 21|36 38|37 39|38 1|40 35|41 36|43 6|44 5|45 4 39 |7 5|8 3|11 22|12 4|15 20|16 19|17 1|18 35|30 8|31 28|32 9|33 29|34 7|35 27|44 33|45 34 40 |4 27|5 29|7 17|8 37|9 32|10 31|11 38|13 36|15 15|20 18|30 4|31 3|32 5|33 7|34 8|35 9|36 2|37 1 41 |4 37|5 38|7 36|10 39|15 32|16 33|17 26|18 27|19 28|20 29|30 21|31 23|32 24|33 25|34 19|40 30|41 31|46 15 42 |17 33|18 32|19 19|20 18|26 25|29 37|30 16|31 1|32 2|33 3|34 4|35 15|36 35|37 36|38 28|44 30|45 31 43 |2 36|3 13|5 25|6 21|10 24|21 27|22 33|26 35|27 32|28 31|29 41|30 26|31 22|32 3|33 6|34 8|35 23 44 |2 44|3 43|6 26|8 7|9 5|18 10|22 45|26 19|27 20|28 21|29 40|30 17|31 39|32 14|33 35|34 13|35 18|43 50|46 51 45 |15 39|16 38|17 37|18 43|19 42|20 40|26 30|29 29|30 28|31 25|32 24|33 23|34 22|35 31|36 26|37 27|38 36|43 2 46 |7 4|8 43|9 48|11 44|12 45|13 47|15 1|16 15|17 13|20 10|31 37|32 36|33 35|34 29|36 38|37 39|39 27|45 16 47 |3 19|4 20|7 21|9 5|12 8|15 13|16 29|17 30|18 31|19 32|20 15|21 22|38 33|43 34|44 12|45 35|46 36 48 |15 29|16 43|17 42|18 10|19 30|20 9|21 7|23 6|26 3|27 4|28 5|32 39|33 38|34 20|35 41|39 19|44 32 49 |8 21|9 19|13 36|15 13|16 14|17 15|18 9|19 10|20 11|29 37|30 29|33 12|34 1|35 32|37 23|38 5 50 |3 27|4 26|6 35|7 21|8 22|9 24|14 20|15 19|17 8|18 7|19 16|20 17|21 28|22 34|23 30|44 3|46 5 51 |1 19|4 10|5 9|6 24|7 22|8 21|9 7|10 8|11 20|15 18|20 1|23 13|26 14|27 15|28 42|40 26|41 27 52 |8 7|9 39|10 40|12 42|14 31|15 21|16 19|17 18|18 17|19 20|20 22|30 13|32 16|35 27|37 30|40 1|41 3 53 |3 14|4 15|6 10|7 16|8 17|9 4|14 19|15 20|17 24|18 23|19 22|20 21|21 37|22 40|23 39|44 35|46 34 54 |4 33|5 35|7 32|8 39|9 38|10 36|14 31|15 30|17 20|19 22|32 8|33 9|34 10|35 11|43 17|46 18 55 |7 26|8 27|15 33|18 37|19 36|20 35|21 22|23 21|28 20|30 45|31 46|32 48|33 50|34 4|38 42|39 2|44 40|45 39 56 |3 25|4 24|5 31|6 30|7 23|10 33|12 42|14 22|15 21|17 10|18 9|19 18|20 19|21 26|23 28|44 16|46 7 57 |4 7|5 6|6 4|7 10|8 1|9 2|10 12|15 9|16 3|17 5|30 32|31 30|34 28|35 24|37 20|38 14|43 39 58 |4 34|5 36|7 33|8 40|9 39|10 37|14 32|15 31|17 21|19 23|32 9|33 10|34 11|35 12|43 18|46 19 59 |7 26|8 19|9 18|12 23|14 27|15 28|16 34|17 33|18 31|19 30|20 29|30 52|31 53|33 43|34 42|36 54|37 55|38 39|39 40|46 38 60 |1 15|3 2|4 29|5 18|7 28|8 21|9 20|10 19|12 24|13 27|14 30|16 32|27 6|28 5|45 36 61 |3 2|4 1|6 15|7 28|8 26|9 24|14 29|15 30|17 32|18 33|19 35|20 40|21 3|22 14|23 5|41 37|46 46 62 |15 28|16 27|17 26|18 34|19 33|20 31|26 13|29 12|30 11|33 18|35 16|37 10|38 22|39 21|41 30|43 37|44 36|45 35 63 |1 21|3 25|4 24|5 23|6 22|23 27|27 29|28 28|30 4|31 3|32 7|33 8|34 9|35 10|36 2|37 1 64 |19 36|20 40|26 34|29 33|30 32|31 29|32 28|33 27|34 25|35 26|36 30|37 31|39 24|40 41|41 42|44 37|45 38 65 |8 46|9 45|12 41|15 12|16 11|17 10|18 15|19 14|20 13|30 6|31 5|32 19|33 18|34 1|35 8|40 28|41 29 66 |15 41|16 42|17 43|18 34|19 35|20 38|30 26|31 27|32 29|33 22|35 24|39 30|40 39|41 40|44 32|45 33 67 |19 37|20 41|26 35|29 34|30 33|31 30|32 29|33 28|34 26|35 27|36 31|37 32|39 25|40 42|41 43|44 38|45 39 68 |1 35|3 37|4 32|5 33|6 34|8 17|15 22|16 23|17 26|18 27|19 28|20 29|21 38|23 40|39 25|40 30|41 31 69 |3 7|4 8|6 12|7 23|8 22|9 20|14 40|15 24|17 28|18 27|19 26|20 25|21 3|22 11|23 4|46 34 70 |4 16|6 18|7 15|9 22|10 21|15 13|16 12|17 11|18 37|19 36|20 34|32 5|33 6|35 7|38 10|40 52|41 35|46 41 71 |4 22|5 23|6 24|7 21|15 19|17 17|19 29|30 13|31 14|32 15|33 16|34 11|35 12|38 9|39 10|46 6 72 |1 19|2 39|3 23|5 20|6 16|22 21|26 17|27 15|28 18|29 45|30 28|31 12|32 24|33 31|34 25|35 13 73 |1 36|3 34|4 13|7 14|8 26|9 27|15 29|16 5|17 4|18 3|19 31|20 30|22 41|40 32|41 6 74 |1 13|4 5|5 6|6 12|7 4|8 3|16 30|17 29|18 11|23 24|27 27|28 25|31 20|32 35|45 31 75 |15 30|16 13|17 10|18 33|19 32|20 31|30 3|31 2|32 1|33 4|34 5|38 15|40 34|41 14|46 24 76 |6 23|7 2|8 20|9 3|13 21|15 18|17 25|18 36|19 41|20 1|31 29|32 34|38 7|41 15|45 37 77 |3 25|4 23|9 29|10 30|13 28|15 40|16 15|17 37|18 38|19 17|20 41|21 46|38 7|41 39|44 1|45 9 78 |3 12|4 11|6 8|7 22|8 34|9 35|14 41|15 23|17 24|18 31|19 32|20 33|21 13|22 10|23 15|46 28 79 |1 58|5 52|6 57|7 56|10 53|15 6|16 7|17 8|18 13|19 12|20 9|21 50|33 21|38 17|40 10|41 11|44 28|46 26 80 |1 16|5 14|6 15|7 21|10 19|15 27|16 28|17 29|18 55|19 56|20 57|21 12|33 37|34 38|38 30|40 58|41 59|46 47 81 |4 10|5 9|7 11|8 6|9 7|10 8|15 13|17 18|31 28|32 29|33 30|34 25|35 26|38 20|41 36 82 |14 48|15 12|16 13|17 14|18 17|19 18|20 11|31 4|32 20|33 3|38 15|40 43|41 10|43 39|44 16|45 1 83 |1 16|5 17|6 2|7 13|10 14|15 4|16 5|17 6|18 20|19 7|20 21|21 11|33 34|34 31|38 39|40 53|41 22|46 26 84 |3 29|4 28|5 27|7 20|8 21|9 22|10 26|13 23|15 11|16 12|17 4|18 3|19 5|20 8|23 31|27 34|28 33|40 9|41 10 85 |7 4|8 3|15 6|17 9|18 14|30 21|31 22|32 19|33 18|34 17|35 20|36 23|37 24|44 12|45 13 86 |17 33|19 9|20 8|30 16|31 18|32 17|33 30|34 14|35 15|39 29|40 32|41 7|44 12|45 11|46 37 87 |3 24|4 27|7 28|8 1|11 26|15 34|16 13|18 39|19 36|20 35|23 22|24 23|28 21|44 40|45 2 88 |7 33|8 34|9 35|18 19|19 26|20 47|30 12|31 11|32 10|33 9|34 14|35 13|39 15|40 48|41 49|45 20 89 |15 14|16 55|17 54|18 17|19 16|20 15|21 11|23 30|27 9|28 10|29 22|32 51|33 50|34 49|35 53|39 48|44 18 90 |3 33|4 32|5 31|7 27|8 28|9 29|10 30|16 3|19 24|20 25|22 38|34 9|38 7|43 41|45 20|46 8 91 |17 10|18 34|26 24|27 23|28 22|29 25|30 15|31 27|32 14|33 13|34 16|35 26|36 28|37 29|45 11 92 |1 22|4 25|5 24|6 23|10 21|15 31|16 33|19 16|30 51|31 54|32 9|33 53|34 10|35 52|36 55|37 56|39 40|46 36 93 |19 4|20 3|26 39|29 40|30 41|31 46|32 45|33 44|34 43|35 42|39 13|40 2|41 1|44 9|45 8 94 |2 32|3 28|5 8|6 9|10 7|21 29|22 33|26 16|27 15|28 14|29 17|30 18|33 23|34 22|35 27 95 |18 38|19 39|20 45|26 32|29 31|30 30|31 29|32 28|33 27|34 25|35 26|39 24|40 46|41 47|45 40 96 |3 18|4 19|5 21|6 22|10 27|26 1|27 46|30 3|31 4|32 7|33 8|34 9|35 10|36 5|37 6 97 |18 39|19 40|20 46|26 33|29 32|30 31|31 30|32 29|33 28|34 26|35 27|39 25|40 47|41 48|45 41 98 |19 4|20 3|26 42|29 43|30 44|31 49|32 48|33 47|34 46|35 45|39 13|40 2|41 1|44 9|45 8 99 |18 28|19 29|20 30|26 36|29 35|30 34|31 23|32 22|33 21|34 24|35 40|39 25|40 49|41 41|45 33 100 |3 27|4 9|5 10|7 8|8 13|9 12|10 11|15 17|17 32|19 18|22 29|33 36|34 37|43 44|46 30 101 |15 17|16 16|18 21|19 22|20 23|30 8|31 7|32 10|33 11|34 12|35 9|39 13|40 24|41 25 102 |1 41|2 40|3 22|4 21|6 42|7 4|9 10|10 9|12 17|15 31|16 30|33 39|34 11|39 13 103 |18 31|19 32|20 38|26 48|29 47|30 46|31 45|32 44|33 43|34 41|35 42|39 28|40 39|41 40|45 33 104 |19 23|20 29|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 19|40 30|41 31|44 24|45 25 105 |12 34|14 28|15 13|16 14|17 1|18 15|19 11|20 12|30 52|31 53|32 54|33 55|34 50|35 51|39 48|44 3 106 |19 24|20 30|26 1|29 39|30 38|31 37|32 36|33 35|34 33|35 34|39 20|40 31|41 32|44 25|45 26 107 |14 56|15 27|16 26|17 22|18 23|19 29|20 28|31 18|32 17|33 16|38 21|40 55|41 30|43 52|44 25|45 24 108 |5 46|6 45|7 21|8 23|11 28|15 19|16 14|20 18|30 53|31 52|32 51|33 50|34 10|35 9|39 11 109 |15 31|16 30|17 29|18 32|19 33|20 34|30 21|31 26|33 28|34 19|35 20|39 18|40 3|41 35|46 12 110 |18 45|19 46|20 52|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 31|40 53|41 54|45 47 111 |18 45|19 46|20 52|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 31|40 53|41 54|45 47 112 |1 36|5 26|6 27|10 39|14 23|15 22|17 14|18 15|32 48|33 47|34 46|35 52|38 17|45 16|46 13 113 |18 45|19 46|20 52|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 31|40 53|41 54|45 47 114 |4 35|5 20|7 34|8 21|9 4|10 5|11 56|13 58|15 15|30 40|31 41|32 49|33 50|34 38|35 39|39 37 115 |19 4|20 3|26 48|29 49|30 50|31 55|32 54|33 53|34 52|35 51|39 13|40 2|41 1|44 9|45 8 116 |19 23|20 29|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 19|40 30|41 31|44 24|45 25 117 |19 23|20 29|26 39|29 38|30 37|31 36|32 35|33 34|34 32|35 33|39 19|40 30|41 31|44 24|45 25 118 |4 13|5 12|7 2|10 11|16 43|17 44|18 45|20 5|21 15|23 3|43 47|44 49|45 50|46 48 119 |1 32|2 31|3 30|4 45|5 40|6 33|7 44|8 41|9 35|10 34|16 37|19 47|20 39|22 46|41 49 120 |5 51|6 50|7 12|8 13|11 25|15 37|16 10|20 11|30 33|31 34|32 9|33 35|34 24|35 3|39 21 121 |19 20|20 26|26 8|29 9|30 10|31 12|32 13|33 14|34 15|35 11|39 16|40 27|41 28|44 21|45 22 122 |4 33|5 38|7 34|8 35|9 36|10 37|11 39|12 40|13 41|21 14|26 19|27 17|28 16|30 30|31 25 123 |15 31|16 32|17 33|18 25|19 27|20 29|30 41|31 6|33 3|34 16|38 35|40 11|41 43|44 21|45 23 124 |15 46|17 48|18 49|19 50|20 45|26 73|29 71|30 63|31 64|32 65|34 61|35 62|36 69|37 72|38 55|41 42|44 53|45 52 125 |15 12|16 13|17 18|18 1|19 3|20 4|30 38|31 37|33 7|34 16|38 10|40 49|41 14|44 2|45 20 126 |8 41|9 18|11 21|12 20|15 52|16 53|17 7|18 8|19 9|20 32|30 5|31 2|36 22|37 1 127 |1 10|2 18|3 1|4 17|5 16|6 11|7 2|10 15|15 22|16 3|20 30|22 19|40 31|41 32|44 7|45 26 128 |7 50|8 54|9 60|11 55|12 56|15 52|20 48|30 16|31 15|33 20|34 1|35 17|38 23|41 46|46 25 129 |4 4|5 3|7 5|8 39|9 44|10 45|14 20|31 24|32 36|33 37|34 22|35 23|36 52|37 10 130 |3 27|5 11|6 13|10 21|25 48|26 33|27 31|28 30|29 4|30 34|32 46|33 38|35 35|36 6|37 37 131 |7 32|15 10|16 9|20 38|30 12|31 13|32 15|33 16|34 4|35 11|40 39|41 40|43 25 132 |8 13|9 24|12 2|15 14|17 26|19 6|30 21|31 28|32 7|33 23|34 15|35 8|38 31|43 48 133 |5 32|6 37|10 33|14 48|15 11|16 10|17 9|18 12|19 15|20 16|21 38|23 39|24 40|28 41 134 |5 37|6 32|10 36|15 15|16 20|17 19|18 18|19 17|20 16|23 47|28 48|40 21|41 30|44 24 135 |15 30|16 33|17 38|20 31|26 53|29 68|30 43|31 44|32 50|33 51|34 41|35 42|41 15|44 36|45 35 136 |18 9|19 4|20 3|26 17|30 56|31 57|32 58|33 59|34 14|35 15|38 11|40 2|41 1|44 61 137 |8 18|9 41|12 20|13 21|15 63|16 64|17 7|18 8|19 9|20 32|30 5|31 2|36 22|37 1 138 |8 18|9 41|12 20|13 21|15 63|16 64|17 7|18 8|19 9|20 32|30 5|31 2|36 22|37 1 139 |19 30|25 51|26 52|27 53|32 45|34 47|35 48|38 36|39 37|43 34|44 40|45 33|46 35 140 |17 4|18 3|30 19|31 20|32 26|33 27|34 28|35 18|37 24|38 29|41 35|44 31|45 32 141 |1 9|3 36|4 11|5 13|10 14|15 20|17 25|21 37|23 38|24 40|28 41|40 59|41 22 142 |19 33|20 39|26 21|29 22|30 23|31 25|32 26|33 27|34 28|35 24|39 29|40 40|41 41|44 34|45 35 143 |1 14|3 42|4 15|6 13|10 46|15 1|16 41|17 20|21 43|23 44|43 47|44 40 144 |1 6|4 9|5 8|6 7|7 32|8 22|11 21|15 11|16 12|21 2|27 35|28 34 145 |2 59|3 60|22 62|25 55|26 53|27 54|29 43|30 40|31 39|32 17|33 15|34 42|35 41|39 66 146 |1 33|4 36|5 35|6 34|7 51|8 49|11 48|15 38|16 39|21 2|27 5|28 4 147 |1 6|4 9|5 8|6 7|7 32|8 22|11 21|15 11|16 12|21 2|27 35|28 34 148 |1 38|2 67|3 42|4 41|5 40|6 39|8 43|15 45|17 48|19 51|20 46|22 1|33 53|34 52|38 49 149 |16 37|17 16|18 15|25 8|27 32|30 30|34 35|35 34|38 17|40 12|41 3|45 40 150 |15 32|16 33|17 29|18 30|19 31|30 20|31 19|34 22|36 61|37 13|38 27|45 34 [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 27 +2.56903 +0.191057 +0.981579 +0.000000 +3.141593 +26.76998 -15.75276 +0.00000 2 25 +2.21458 +0.990522 -0.137357 +0.000000 +3.141593 +26.48043 -16.19105 +0.00000 3 25 +2.06929 -0.000000 -0.000000 +1.000000 -0.303674 +26.29873 -15.94499 +0.00000 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