#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/D01670.sdf -osc ./DKCOMBU_PDBLIG_20240403/D01670 #DATE_START Apr 9,2024 2:10:14 #DATE_END Apr 9,2024 2:10:22 #COMP_TIME_PROGRESS 0.209179 seconds #COMP_TIME 7.468887 seconds #QUERY_FILENAME ./SDF_2D/D01670.sdf #QUERY_NAME D01670 #QUERY_FILETYPE S #QUERY_MOLFORMULA C19_N5_O2 #QUERY_NATOM 26 #QUERY_NHEAVYATOM 26 #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 33605 #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]:CCCCCCCOCCCCOCNNCCCCCCNCNN # [ring_for_query]:aaaaaa aaaa bbbbbb # [atom_number_for_query]: 11111111112222222 # :12345678901234567890123456 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :-------------------------- 1 9788 0 0 7/7RF.sdf 1.000 1.000 1.000 26 26 0.000 H17_C19_N5_O2 CCCCCCCOCCCCOCNNCCCCCCNCNN 2 2135 0 0 1/1U9.sdf 0.724 0.786 0.774 21 24 43.000 H20_C21_N2_O CCCCCCC-CCCC-CNNCCCCCC-C-- 3 2497 0 0 2/239.sdf 0.724 0.923 0.851 21 24 27.000 H18_C19_N4_O CCCCCC--CCCCOCNNCCCCCC---N 4 7573 0 0 6/675.sdf 0.714 0.846 0.810 20 22 33.000 H15_C18_N3_O CCCCCC--CCCCOCNNCCCCCC---- 5 2128 0 0 1/1U2.sdf 0.690 0.815 0.758 20 23 32.000 H16_C18_N4_O CCCCCC--CCCCOCNNCCCCCC---- 6 9481 0 0 7/7UP.sdf 0.645 0.700 0.703 20 25 25.000 H19_C22_N3 CCCCCCC-CCCC-CNNCCCCCC---- 7 5156 0 0 4/497.sdf 0.636 0.742 0.725 21 28 49.000 H24_C23_N4_O CCCCCC--CCCCOCNNCCCCCC-C-- 8 1331 0 0 1/155.sdf 0.618 0.719 0.709 21 29 50.000 H24_C24_N4_O CCCCCC--CCCCOCNNCCCCCC-C-- 9 3612 0 0 3/303.sdf 0.618 0.719 0.709 21 29 50.000 H26_C24_N4_O CCCCCC--CCCCOCNNCCCCCC-C-- 10 5686 0 0 4/4PG.sdf 0.607 0.731 0.718 17 19 38.000 H15_C15_N3_O C----CC-CCCC----CCCCCCNCNN 11 4922 0 0 4/426.sdf 0.588 0.742 0.733 20 28 34.000 H23_C23_N3_O2 CCCCCC--CCCCOCNNCCCCCC---- 12 14013 0 0 B/BBA.sdf 0.588 0.800 0.701 20 28 63.000 H28_C23_N4_O CCCCCCC-C--C-CNNCCCCCC--NN 13 12231 0 0 9/9PS.sdf 0.586 0.704 0.728 17 20 37.000 H14_C18_O2 CCCCCCC-CCCC----CCCCCC---- 14 34649 0 0 S/S38.sdf 0.586 0.769 0.738 17 20 50.000 H14_C17_N2_O CCCCCCC-CC--O---CCCCCC---N 15 37313 0 0 U/UI1.sdf 0.583 0.727 0.700 21 31 43.000 H21_C23_N7_O CCCCCC--CCCCOCNNCCCCCC---N 16 5231 0 0 4/4BG.sdf 0.552 0.731 0.698 16 19 52.000 H16_C15_N2_O2 C----CCOCCCC-C-NCCCCCC---- 17 14921 0 0 C/C17.sdf 0.548 0.655 0.694 17 22 46.000 H11_C17_O4_CL C-CCCCCOCCCC----CCCCCC---- 18 2419 0 0 2/20Y.sdf 0.545 0.759 0.726 18 25 30.000 H17_C19_N3_O2_S CCC--CC-CCCCO---CCCCCCNC-- 19 15400 0 0 C/CF9.sdf 0.545 0.645 0.689 18 25 40.000 H9_C18_N_O6 CCC--CCOCCCCO---CCCCCCN--- 20 7139 0 0 5/5WD.sdf 0.531 0.690 0.700 17 23 36.000 H14_C17_N2_O4 CC---CCOCCCC-C-NCCCCCC---- 21 9833 0 0 7/7Q0.sdf 0.531 0.690 0.694 17 23 51.000 H15_C19_N2_O_F CCC-CCC-CCCCO---CCCCCC---- 22 12791 0 0 A/AFZ.sdf 0.531 0.815 0.711 17 23 38.000 H16_C18_N4_O CCCCCC--CC---CNNCCCCCC---- 23 14191 0 0 B/BGF.sdf 0.531 0.815 0.707 17 23 35.000 H18_C18_N4_O CCCCCC--CC---CNNCCCCCC---- 24 14922 0 0 C/C18.sdf 0.531 0.750 0.709 17 23 47.000 H16_C18_N_O3_CL C-CCCCCOCCCC----CCCCCC---- 25 19246 0 0 F/FJU.sdf 0.531 0.750 0.723 17 23 76.000 H16_C18_N2_O3 CCCCCC--CC-CO---CCCCCC-C-- 26 36962 0 0 T/TB4.sdf 0.531 0.750 0.695 17 23 47.000 H19_C18_N2_O2_F C--C-CCOCCCC-C-NCCCCCC---- 27 40044 0 0 W/WQO.sdf 0.531 0.690 0.701 17 23 58.000 H15_C17_N_O5 CCCCCCCO--CCO---CCCCCC---- 28 35648 0 0 S/S1F.sdf 0.529 0.677 0.689 18 26 45.000 H18_C19_N2_O5 CCCCCCC---CCO---CCCCCCNC-- 29 37589 0 0 U/U68.sdf 0.529 0.733 0.699 18 26 33.000 H19_C20_N_O5 CCCCCC--CCCCO---CCCCCCN--- 30 16809 0 0 D/DJU.sdf 0.516 0.679 0.699 16 21 44.000 H20_C18_N2_O CCC--CCOCCCC----CCCCCC---- 31 30268 0 0 O/OR4.sdf 0.516 0.679 0.713 16 21 44.000 H14_C17_O4 C-C--CCOCCCC-C--CCCCCC---- 32 37445 0 0 U/UQG.sdf 0.515 0.786 0.697 17 24 42.000 H17_C18_N5_O CCCCCC--C---OCNNCCCCCC---- 33 26519 0 0 L/LLX.sdf 0.500 0.714 0.719 16 22 41.000 H16_C19_N2_O CCC--CC-CCCCO---CCCCCC---- 34 16560 0 0 D/DCH.sdf 0.487 0.657 0.692 19 32 41.000 H31_C26_N3_O3 CCCCCCC-CCCC--NNCCCCCC---- 35 1357 0 0 1/15X.sdf 0.486 0.719 0.718 18 29 42.000 H18_C21_N3_O4_F CCCCCCC-CC------CCCCCCNC-N 36 7356 0 0 6/605.sdf 0.486 0.733 0.720 17 26 55.000 H18_C21_N2_O_F2 C-CC-CC-CCCC-C-NCCCCCC---- 37 10272 0 0 8/8J1.sdf 0.485 0.750 0.739 16 23 71.000 H21_C19_N3_O C----CCOCCCC-C--CCCCCC-C-- 38 10649 0 0 8/8VJ.sdf 0.485 0.750 0.755 16 23 46.000 H21_C19_N3_O C-CCCC--CCCC----CC-CCCNC-- 39 22297 0 0 H/HZS.sdf 0.485 0.750 0.719 16 23 55.000 H24_C19_O4 CCC--C-OCCCCO---CCCCCC---- 40 27735 0 0 M/MJP.sdf 0.485 0.815 0.723 16 23 38.000 H14_C17_N4_O2 CCC--C--CCCC----CCCCCCN--N 41 12233 0 0 9/9RJ.sdf 0.484 0.704 0.689 15 20 42.000 H14_C18_O2 CCC--CC-CCCC----CCCCCC---- 42 17390 0 0 D/D0I.sdf 0.484 0.704 0.704 15 20 69.000 H21_C18_N_O CCCCCCC-CC------CCCCCC---- 43 32808 0 0 Q/Q7B.sdf 0.484 0.704 0.696 15 20 63.000 H18_C18_O2 CCCCCCC-CC------CCCCCC---- 44 42032 0 0 Y/YJN.sdf 0.472 0.710 0.703 17 27 70.000 H16_C21_N2_O4 C--CCCC-CCCCOC-NCCCCC----- 45 2388 0 0 2/201.sdf 0.471 0.667 0.691 16 24 46.000 H15_C20_N_O3 CCCCCC----CC-C-NCCCCCC---- 46 8600 0 0 7/709.sdf 0.471 0.852 0.781 16 24 46.000 H17_C19_N3_O2 CCC--CC-CCCCO---CCCCCC---- 47 19902 0 0 G/G1Y.sdf 0.471 0.667 0.689 16 24 57.000 H19_C20_N3_O CCC--CC-CCCCO---CCCCCC---- 48 11697 0 0 9/9M9.sdf 0.469 0.741 0.722 15 21 38.000 H17_C17_N3_O C-CCCC--CCCC----CCCCCC---- 49 23585 0 0 J/J2W.sdf 0.469 0.741 0.699 15 21 60.000 H15_C15_N3_O3 C----CC-CCCCO---CCCCCC-C-- 50 10965 0 0 8/88H.sdf 0.459 0.688 0.726 17 28 42.000 H24_C23_N4_O C-CCCCCOCCCC----CCCCCC---- 51 4489 0 0 3/3QH.sdf 0.457 0.759 0.693 16 25 61.000 H18_C20_N4_O CCCCCCC-CC-C----CCCCCC---- 52 10175 0 0 8/8EY.sdf 0.457 0.759 0.728 16 25 70.000 H20_C20_N4_O C----CCOCCCC-C--CCCCCC-C-- 53 12190 0 0 9/95T.sdf 0.457 0.759 0.695 16 25 84.000 H16_C19_N_O4_CL CCCCCCC-C--CO----CCCCC-C-- 54 11704 0 0 9/9MH.sdf 0.457 0.700 0.689 16 25 49.000 H14_C18_N3_O3_F CCCCCCC---CCO---CCCCCC---- 55 38431 0 0 V/VGM.sdf 0.457 0.759 0.713 16 25 46.000 H17_C19_N3_O3 CCCCCC--CC---C-NCCCCCC---- 56 40290 0 0 W/WJC.sdf 0.457 0.759 0.738 16 25 58.000 H19_C21_N_O3 C-CC-CCOCCCC----CCCCCC---- 57 43020 0 0 Z/ZUT.sdf 0.457 0.700 0.721 16 25 59.000 H16_C20_N_O3_F C-CC-CCOCCCC----CCCCCC---- 58 11723 0 0 9/9N2.sdf 0.455 0.655 0.692 15 22 53.000 H9_C17_N2_O2_F CCCCC-C-C--CO---CCCCCC---- 59 17675 0 0 E/E8Z.sdf 0.455 0.714 0.698 15 22 60.000 H15_C18_N_O3 CCCCCC--C-CC----CCCCCC---- 60 21320 0 0 H/H8B.sdf 0.455 0.778 0.737 15 22 54.000 H19_C18_N3_O C----CCOCCCC----CCCCCC---N 61 23582 0 0 J/J2Q.sdf 0.455 0.714 0.699 15 22 59.000 H17_C16_N3_O3 C----CC-CCCCO---CCCCCC-C-- 62 27373 0 0 M/M85.sdf 0.455 0.778 0.745 15 22 39.000 H19_C18_N3_O C-CCCC--CCCC----CCCCCC---- 63 28481 0 0 N/N3F.sdf 0.455 0.714 0.705 15 22 61.000 H16_C19_N2_O C----CC--CCCO---CCCCCCN--N 64 10178 0 0 8/8F1.sdf 0.444 0.733 0.705 16 26 58.000 H22_C21_N4_O C-CCCC--CCCC----CCCCCC-C-- 65 10514 0 0 8/8R2.sdf 0.444 0.793 0.717 16 26 50.000 H17_C18_N5_O3 CCC--C--CCCC----CCCCCCN--N 66 22142 0 0 H/HNX.sdf 0.444 0.677 0.731 16 26 52.000 H21_C22_N_O3 CC--CC-OCCCC-C--CCCCCC---- 67 9311 0 0 7/7M3.sdf 0.441 0.750 0.731 15 23 40.000 H21_C19_N3_O C-CCCC--CCCC----CCCCCC---- 68 10277 0 0 8/8J7.sdf 0.441 0.690 0.694 15 23 50.000 H23_C20_N3 C-CC-CC-CCCC----CCCCCC---- 69 27397 0 0 M/M94.sdf 0.441 0.750 0.740 15 23 47.000 H21_C19_N3_O C----CCOCCCC----CCCCCC---N 70 36584 0 0 T/TTT.sdf 0.441 0.815 0.709 15 23 46.000 H20_C20_N2_O CCCCCCC---C-O---CCCCCC---- 71 40600 0 0 X/XEB.sdf 0.441 0.750 0.722 15 23 39.000 H18_C18_N3_O_CL C----CCOCCCC----CCCCCC---N 72 41402 0 0 Y/Y41.sdf 0.441 0.815 0.709 15 23 48.000 H20_C20_N2_O CCCCCCC---C-O---CCCCCC---- 73 35731 0 0 S/S3U.sdf 0.436 0.697 0.689 17 30 33.000 H25_C24_N3_O2_S C--CCCC-CC--OCNNCCCCCC---- 74 1125 0 0 0/0B7.sdf 0.432 0.767 0.693 16 27 67.000 H18_C21_N4_O_S CCCCCCC-CC--O---CCCCCC---- 75 1124 0 0 0/0AW.sdf 0.432 0.767 0.702 16 27 67.000 H19_C21_N3_O2_S CCCCCCC-CC--O---CCCCCC---- 76 10003 0 0 8/87T.sdf 0.432 0.767 0.691 16 27 43.000 H19_C20_N5_O2 CCC--C--CCCC----CCCCCCN--N 77 10188 0 0 8/8FD.sdf 0.432 0.710 0.689 16 27 57.000 H24_C22_N4_O C-CCCC--CCCC----CCCCCC-C-- 78 27284 0 0 M/M4R.sdf 0.432 0.710 0.689 16 27 57.000 H24_C22_N4_O C-CCCC--CCCC----CCCCCC-C-- 79 41988 0 0 Y/YN9.sdf 0.432 0.656 0.691 16 27 70.000 H21_C23_O3_F CCCCCCCO-C---C---CCCCC-C-- 80 8050 0 0 6/6M8.sdf 0.429 0.724 0.725 15 24 47.000 H23_C20_N3_O C----CCOCCCC----CCCCCC---N 81 10172 0 0 8/8EV.sdf 0.429 0.786 0.746 15 24 46.000 H18_C19_N4_O C----CCOCCCC----CCCCCC---N 82 10275 0 0 8/8J4.sdf 0.429 0.724 0.713 15 24 46.000 H23_C20_N3_O C----CCOCCCC----CCCCCC---N 83 17381 0 0 D/D06.sdf 0.429 0.667 0.699 15 24 37.000 H29_C20_N3_O CCCCCCC--CC-----CCCCCC---- 84 26467 0 0 L/LJY.sdf 0.429 0.786 0.711 15 24 45.000 H14_C18_N3_O2_CL CCCCCC--CC------CCCCCC---N 85 26671 0 0 L/LRG.sdf 0.429 0.724 0.703 15 24 49.000 H18_C21_O3 C--CCC-OCCCC----CCCCCC---- 86 7934 0 0 6/6HZ.sdf 0.424 0.741 0.690 14 21 56.000 H19_C19_N_O CCCCCCC-CC--O----CCCC----- 87 22143 0 0 H/HO0.sdf 0.421 0.636 0.695 16 28 54.000 H23_C24_N_O3 CCCCCCCOCCCC-----CCC-C---- 88 38780 0 0 V/V5G.sdf 0.421 0.688 0.689 16 28 51.000 H22_C23_N4_O C-CCCC--CCCC----CCCCCC-C-- 89 286 0 0 0/09F.sdf 0.417 0.700 0.707 15 25 65.000 H21_C19_N3_O3 CCCCCCC-CC--O----CCCCC---- 90 1129 0 0 0/0I2.sdf 0.417 0.821 0.707 15 25 61.000 H23_C19_N3_O2_S CCCCCCC-CC--O---CC-CCC---- 91 4219 0 0 3/3I7.sdf 0.417 0.759 0.694 15 25 58.000 H21_C19_N4_O2 C--CCC--CCCCO---CCCCCC---- 92 19243 0 0 F/FJR.sdf 0.412 0.714 0.710 14 22 55.000 H14_C17_N2_O3 CCCCCC--CC-CO----C-C-C-C-- 93 26340 0 0 L/LFW.sdf 0.412 0.655 0.697 14 22 52.000 H11_C17_O4_I C----CCOCCCCO---CCC-CC---- 94 33223 0 0 Q/QFU.sdf 0.412 0.778 0.700 14 22 47.000 H13_C18_N3_O CCCCCC-----CO---CCCCCC---- 95 35003 0 0 S/SH7.sdf 0.412 0.655 0.697 14 22 52.000 H11_C17_O4_CL C----CCOCCCCO---CCC-CC---- 96 15052 0 0 C/C51.sdf 0.410 0.667 0.695 16 29 46.000 H25_C25_N3_O C--CCC--CCCCO---CCCCCC---N 97 282 0 0 0/09B.sdf 0.405 0.733 0.689 15 26 64.000 H17_C20_N3_O3 C--CCCCO-CC-----CCCCCC---N 98 20571 0 0 G/GP8.sdf 0.405 0.793 0.760 15 26 23.000 H18_C20_N4_O2 CCCCCC-------CNNCCCCCC---- 99 21896 0 0 H/HRQ.sdf 0.405 0.733 0.702 15 26 66.000 H23_C21_N3_O2 -CC-C-C-CCCCO---C-CCCC-C-- 100 40209 0 0 W/WPT.sdf 0.405 0.733 0.727 15 26 50.000 H21_C22_N_O3 C-CC-C--CCCC----CCCCCC-C-- 101 3334 0 0 2/2SN.sdf 0.400 0.690 0.690 14 23 43.000 H22_C19_N4 C-CCCC--CCCC----C--C-CNC-- 102 3107 0 0 2/2LQ.sdf 0.400 0.690 0.696 14 23 35.000 H24_C18_N2_O3 -C------CCCCO---CCCCCC-C-N 103 3817 0 0 3/367.sdf 0.400 0.750 0.712 16 30 43.000 H21_C21_N3_O5_S CCC--CC-CCCCO---CCCCCC---- 104 7499 0 0 6/64N.sdf 0.400 0.697 0.690 16 30 50.000 H18_C22_N2_O4_CL2 C-CC-C--CC---C-NCCCCCCNC-- 105 10315 0 0 8/8KM.sdf 0.400 0.750 0.691 14 23 60.000 H18_C18_N2_O2_S C----C--CCCCO---CCCCCC---N 106 20994 0 0 G/GYO.sdf 0.400 0.750 0.700 14 23 39.000 H17_C18_N3_O2 C--CCCC--CC-O---CCCCCC---- 107 23518 0 0 J/J08.sdf 0.400 0.697 0.698 16 30 54.000 H22_C23_N6_O CCCCCC--C----CNNCCCCCC---- 108 40198 0 0 W/WNR.sdf 0.400 0.690 0.719 14 23 34.000 H16_C20_O3 CCC---COCC-C----CCCCCC---- 109 23694 0 0 J/J7B.sdf 0.395 0.710 0.697 15 27 42.000 H20_C22_N2_O3 C--CCC--CC--OC-NCCCCCC---- 110 28282 0 0 M/MWX.sdf 0.395 0.767 0.689 15 27 43.000 H21_C20_N3_O4 CCCCCC--CC---CNN--CCC--C-- 111 34712 0 0 S/S6L.sdf 0.390 0.781 0.720 16 31 54.000 H21_C24_N5_O2 CCC--C--CCCC----CCCCCCN--N 112 3074 0 0 2/2KS.sdf 0.389 0.724 0.732 14 24 53.000 H27_C22_N_O CCCCCC-------C-NCCCCCC---- 113 24059 0 0 J/JNH.sdf 0.389 0.786 0.694 14 24 61.000 H25_C20_N3_O C--CCCC-CCCCO----CCC-C---- 114 4917 0 0 4/421.sdf 0.385 0.800 0.719 15 28 41.000 H19_C21_N3_O4 CCCCCCCO-CCCOCNN---------- 115 38775 0 0 V/V4V.sdf 0.385 0.688 0.705 15 28 39.000 H22_C23_N4_O C-CCCC--CCCC----CCCCCC---- 116 36314 0 0 T/TKT.sdf 0.382 0.679 0.706 13 21 31.000 H20_C17_N2_O2 CC----COCCCCO---C--CCC---- 117 10409 0 0 8/8NO.sdf 0.378 0.821 0.790 14 25 57.000 H20_C21_N2_O2 --CC-CC---CC-C-NCCCCCC---- 118 16868 0 0 D/DLK.sdf 0.378 0.759 0.694 14 25 66.000 H21_C21_N_O3 C-CCC---CCCC----CCCCCC---- 119 32088 0 0 P/PXR.sdf 0.378 0.700 0.697 14 25 50.000 H27_C22_N_O2 C----CCOCCCC----CCCCCC---- 120 34434 0 0 R/RY0.sdf 0.375 0.719 0.705 15 29 30.000 H20_C22_N3_O2_S_CL C--CCCC-CC--OCNNC-C-CC---- 121 38778 0 0 V/V57.sdf 0.375 0.667 0.693 15 29 39.000 H24_C24_N4_O C-CCCC--CCCC----CCCCCC---- 122 38777 0 0 V/V54.sdf 0.375 0.719 0.707 15 29 39.000 H23_C23_N5_O C-CCCC--CCCC----CCCCCC---- 123 11520 0 0 9/9FJ.sdf 0.361 0.750 0.691 13 23 48.000 H20_C18_N2_O3 CCC--C--CCCC----CC-CCC---- 124 11594 0 0 9/9IP.sdf 0.361 0.750 0.689 13 23 51.000 H18_C18_N4_O CCC--C--CCCC----CCCCC----- 125 14251 0 0 B/BI5.sdf 0.361 0.750 0.720 13 23 37.000 H16_C19_N2_O2 CCCCC-C-----O---CCCCCC---- 126 1122 0 0 0/09W.sdf 0.359 0.767 0.696 14 27 61.000 H19_C21_N3_O2_S CC---C--CCCCO-----CCC--CNN 127 3650 0 0 3/31A.sdf 0.359 0.767 0.703 14 27 46.000 H25_C21_N3_O3 CCCCCCC-----O---CCCCCC---- 128 14493 0 0 B/BPP.sdf 0.359 0.710 0.718 14 27 27.000 H24_C22_N4_O CCCCCC----CC-CNN--C-CC---- 129 40422 0 0 X/X28.sdf 0.359 0.656 0.691 14 27 48.000 H21_C23_N_O3 CCC--C--CCCC----CCCCCC---- 130 19961 0 0 G/G3W.sdf 0.351 0.724 0.723 13 24 39.000 H20_C21_N_O_F CCCCCCC---------CCCCCC---- 131 638 0 0 0/0MN.sdf 0.350 0.688 0.697 14 28 44.000 H18_C22_N2_O3_S C----C--CCCC----CCCCCCNC-- 132 23682 0 0 J/J6T.sdf 0.350 0.688 0.710 14 28 29.000 H23_C23_N_O4 C--CCC--CC---C-NCCCCCC---- 133 27382 0 0 M/M8G.sdf 0.350 0.688 0.692 14 28 52.000 H18_C22_N2_O4 C----CC-CCCCO---CCCCCC---- 134 6467 0 0 5/5B9.sdf 0.343 0.741 0.740 12 21 42.000 H14_C18_O3 CCCCCC----------CCCCCC---- 135 20484 0 0 G/GMF.sdf 0.342 0.821 0.720 13 25 54.000 H20_C20_N4_O CCCCCCC-CC-------C-CCC---- 136 26001 0 0 L/L3H.sdf 0.342 0.645 0.691 13 25 43.000 H25_C21_N2_O2 -CC--CCOCCCCO----C-CC----- 137 33771 0 0 R/RJN.sdf 0.341 0.667 0.689 14 29 59.000 H19_C23_N3_O3 C----C--CCCCOC--CCCCCC---- 138 20291 0 0 G/GFA.sdf 0.333 0.733 0.701 13 26 61.000 H16_C21_N_O3_CL C----CC--CCCO---CCCCCC---- 139 30358 0 0 O/OUP.sdf 0.333 0.733 0.704 13 26 29.000 H25_C22_N3_O C--CCCCOCCCC----C--CC----- 140 40127 0 0 W/W8T.sdf 0.333 0.714 0.690 12 22 55.000 H19_C18_N_O3 C----CCOCCCC----CCCC------ 141 20243 0 0 G/GDI.sdf 0.325 0.767 0.698 13 27 38.000 H24_C22_N4_O CCCCCCC-----O---CCCC-C---- 142 9207 0 0 7/7IP.sdf 0.324 0.750 0.711 12 23 32.000 H20_C20_N2_O CC--CCC-CC------CCCCC----- 143 33686 0 0 R/RFQ.sdf 0.318 0.706 0.713 14 32 46.000 H21_C24_N4_O2_S2 ---C-CC---CCOC-NCCCCCC---- 144 37145 0 0 U/U6B.sdf 0.317 0.800 0.705 13 28 36.000 H24_C22_N4_O2 CCCCCCC-----O---CC-CCC---- 145 39374 0 0 W/W2C.sdf 0.317 0.742 0.692 13 28 38.000 H24_C22_N4_O2 CCCCCCC-----O---CCCC-C---- 146 15510 0 0 C/CIO.sdf 0.308 0.759 0.719 12 25 44.000 H25_C20_N_O4 -CCCCC--CC---C---CCC-C---- 147 30342 0 0 O/OU1.sdf 0.308 0.759 0.702 12 25 27.000 H23_C21_N3_O C--CCCCOCCCC----C----C---- 148 43019 0 0 Z/ZUP.sdf 0.308 0.759 0.725 12 25 53.000 H18_C20_N2_O3 CCCCCC----------CCCCCC---- 149 17633 0 0 E/E7H.sdf 0.300 0.733 0.696 12 26 61.000 H24_C20_N4_O2 CC----C-CC-CO----CC--C-C-N 150 24971 0 0 K/K9W.sdf 0.300 0.793 0.690 12 26 38.000 H24_C21_N4_O CCCCCCC-----O---CCC--C---- [ATOM_MATCHING] 1 |1 8|2 9|3 10|4 11|5 15|6 16|7 5|8 4|9 19|10 7|11 17|12 18|13 6|14 12|15 13|16 14|17 3|18 21|19 22|20 1|21 2|22 20|23 23|24 24|25 25|26 26 2 |1 17|2 18|3 19|4 21|5 20|6 16|7 10|9 12|10 13|11 15|12 14|14 22|15 23|16 24|17 9|18 4|19 5|20 6|21 7|22 8|24 2 3 |1 11|2 12|3 13|4 4|5 5|6 6|9 9|10 10|11 7|12 8|13 15|14 2|15 1|16 3|17 17|18 19|19 20|20 21|21 22|22 18|26 24 4 |1 7|2 6|3 5|4 4|5 13|6 12|9 9|10 8|11 11|12 10|13 15|14 2|15 1|16 3|17 17|18 21|19 20|20 19|21 18|22 22 5 |1 16|2 17|3 18|4 20|5 19|6 15|9 11|10 12|11 14|12 13|13 1|14 21|15 22|16 23|17 4|18 8|19 7|20 6|21 5|22 9 6 |1 7|2 8|3 9|4 4|5 5|6 6|7 15|9 12|10 13|11 10|12 11|14 2|15 1|16 3|17 16|18 20|19 19|20 18|21 17|22 21 7 |1 22|2 21|3 20|4 19|5 18|6 17|9 14|10 23|11 16|12 15|13 13|14 24|15 25|16 26|17 10|18 28|19 7|20 8|21 9|22 27|24 2 8 |1 11|2 12|3 13|4 4|5 5|6 6|9 9|10 10|11 7|12 8|13 15|14 2|15 1|16 3|17 17|18 21|19 20|20 19|21 18|22 22|24 27 9 |1 11|2 12|3 13|4 4|5 5|6 6|9 9|10 10|11 7|12 8|13 15|14 2|15 1|16 3|17 17|18 21|19 20|20 19|21 18|22 22|24 27 10 |1 9|6 10|7 5|9 7|10 8|11 11|12 12|17 17|18 3|19 2|20 4|21 18|22 16|23 13|24 1|25 14|26 15 11 |1 11|2 12|3 13|4 4|5 5|6 6|9 9|10 10|11 7|12 8|13 15|14 2|15 1|16 3|17 17|18 21|19 20|20 19|21 18|22 28 12 |1 12|2 15|3 16|4 17|5 14|6 13|7 1|9 27|12 26|14 18|15 19|16 20|17 2|18 6|19 7|20 4|21 3|22 5|25 9|26 10 13 |1 20|2 4|3 5|4 6|5 7|6 1|7 9|9 18|10 19|11 2|12 3|17 17|18 12|19 11|20 10|21 16|22 13 14 |1 12|2 17|3 16|4 15|5 14|6 13|7 7|9 9|10 10|13 18|17 5|18 1|19 2|20 3|21 4|22 6|26 20 15 |1 25|2 24|3 23|4 22|5 21|6 20|9 10|10 26|11 12|12 11|13 9|14 27|15 28|16 29|17 6|18 4|19 3|20 31|21 30|22 5|26 1 16 |1 11|6 14|7 7|8 8|9 9|10 10|11 13|12 12|14 18|16 19|17 6|18 4|19 3|20 2|21 1|22 5 17 |1 4|3 2|4 9|5 6|6 5|7 15|8 14|9 11|10 10|11 13|12 12|17 16|18 20|19 19|20 18|21 17|22 22 18 |1 16|2 21|3 22|6 17|7 4|9 1|10 15|11 18|12 19|13 13|17 6|18 8|19 2|20 3|21 5|22 7|23 12|24 10 19 |1 22|2 18|3 17|6 21|7 10|8 12|9 13|10 14|11 20|12 19|13 11|17 9|18 7|19 4|20 5|21 6|22 8|23 2 20 |1 13|2 17|6 14|7 4|8 21|9 1|10 12|11 3|12 2|14 18|16 19|17 5|18 9|19 8|20 7|21 6|22 10 21 |1 4|2 5|3 6|5 10|6 8|7 11|9 18|10 3|11 19|12 7|13 16|17 12|18 21|19 14|20 20|21 13|22 22 22 |1 9|2 8|3 7|4 4|5 5|6 6|9 11|10 10|14 2|15 1|16 3|17 15|18 22|19 18|20 17|21 16|22 23 23 |1 6|2 11|3 10|4 9|5 8|6 7|9 2|10 1|14 12|15 13|16 14|17 15|18 19|19 18|20 17|21 16|22 20 24 |1 4|3 2|4 10|5 6|6 5|7 16|8 15|9 12|10 11|11 14|12 13|17 17|18 21|19 20|20 19|21 18|22 23 25 |1 14|2 1|3 2|4 3|5 4|6 15|9 12|10 13|12 16|13 23|17 10|18 7|19 6|20 5|21 9|22 8|24 18 26 |1 10|4 16|6 13|7 3|8 23|9 2|10 1|11 11|12 9|14 12|16 21|17 6|18 8|19 18|20 7|21 5|22 4 27 |1 2|2 3|3 1|4 9|5 8|6 4|7 14|8 20|11 5|12 7|13 23|17 13|18 17|19 10|20 11|21 12|22 16 28 |1 1|2 8|3 7|4 16|5 17|6 3|7 15|11 2|12 5|13 25|17 14|18 19|19 11|20 12|21 13|22 18|23 20|24 10 29 |1 4|2 3|3 2|4 1|5 6|6 5|9 8|10 7|11 22|12 10|13 42|17 13|18 20|19 19|20 18|21 16|22 21|23 14 30 |1 2|2 1|3 5|6 3|7 12|8 21|9 8|10 6|11 7|12 9|17 13|18 17|19 18|20 16|21 14|22 15 31 |1 5|3 4|6 17|7 8|8 21|9 7|10 6|11 16|12 15|14 1|17 9|18 13|19 12|20 11|21 10|22 14 32 |1 6|2 11|3 10|4 9|5 8|6 7|9 20|13 3|14 12|15 23|16 24|17 15|18 17|19 4|20 13|21 14|22 16 33 |1 5|2 17|3 22|6 4|7 9|9 7|10 6|11 3|12 2|13 10|17 11|18 15|19 14|20 13|21 12|22 16 34 |1 6|2 5|3 4|4 13|5 12|6 11|7 15|9 8|10 7|11 10|12 9|15 2|16 3|17 21|18 25|19 24|20 23|21 22|22 26 35 |1 1|2 6|3 5|4 4|5 3|6 2|7 13|9 9|10 10|17 14|18 16|19 17|20 18|21 19|22 15|23 24|24 26|26 27 36 |1 12|3 21|4 20|6 13|7 7|9 9|10 11|11 14|12 15|14 24|16 25|17 3|18 5|19 6|20 1|21 2|22 4 37 |1 20|6 19|7 13|8 14|9 15|10 16|11 18|12 17|14 23|17 11|18 4|19 8|20 9|21 10|22 12|24 7 38 |1 13|3 21|4 20|5 19|6 18|9 15|10 14|11 17|12 16|17 10|18 6|20 8|21 9|22 5|23 2|24 4 39 |1 11|2 18|3 17|6 12|8 23|9 9|10 10|11 13|12 14|13 20|17 3|18 5|19 6|20 7|21 8|22 4 40 |1 9|2 3|3 4|6 6|9 11|10 10|11 7|12 8|17 13|18 16|19 17|20 18|21 14|22 15|23 19|26 23 41 |1 1|2 7|3 6|6 2|7 9|9 18|10 20|11 3|12 19|17 17|18 12|19 11|20 10|21 16|22 13 42 |1 13|2 18|3 17|4 16|5 15|6 14|7 5|9 12|10 4|17 6|18 10|19 9|20 8|21 7|22 11 43 |1 15|2 20|3 19|4 18|5 17|6 16|7 8|9 13|10 14|17 7|18 5|19 3|20 2|21 1|22 6 44 |1 4|4 13|5 8|6 5|7 24|9 2|10 3|11 6|12 7|13 25|14 14|16 27|17 22|18 16|19 17|20 18|21 20 45 |1 2|2 1|3 6|4 5|5 4|6 3|11 7|12 12|14 20|16 22|17 13|18 17|19 16|20 15|21 14|22 18 46 |1 1|2 2|3 3|6 10|7 15|9 7|10 6|11 9|12 8|13 17|17 16|18 19|19 20|20 21|21 22|22 18 47 |1 15|2 16|3 17|6 14|7 2|9 11|10 24|11 13|12 12|13 1|17 3|18 7|19 6|20 5|21 4|22 8 48 |1 11|3 2|4 4|5 5|6 6|9 9|10 10|11 7|12 8|17 18|18 14|19 15|20 16|21 17|22 19 49 |1 3|6 17|7 12|9 15|10 4|11 2|12 16|13 13|17 1|18 10|19 9|20 8|21 20|22 11|24 6 50 |1 4|3 6|4 7|5 8|6 9|7 21|8 28|9 12|10 13|11 10|12 11|17 3|18 14|19 5|20 1|21 2|22 15 51 |1 5|2 4|3 1|4 2|5 3|6 6|7 17|9 9|10 10|12 8|17 16|18 23|19 24|20 22|21 18|22 19 52 |1 3|6 2|7 7|8 25|9 6|10 4|11 1|12 5|14 24|17 9|18 13|19 15|20 11|21 10|22 12|24 8 53 |1 1|2 23|3 6|4 24|5 7|6 5|7 2|9 19|12 18|13 13|18 4|19 22|20 21|21 3|22 20|24 25 54 |1 19|2 21|3 7|4 6|5 5|6 20|7 14|11 17|12 4|13 15|17 3|18 2|19 1|20 11|21 13|22 10 55 |1 12|2 20|3 19|4 15|5 14|6 13|9 21|10 11|14 16|16 17|17 5|18 23|19 24|20 3|21 4|22 22 56 |1 16|3 11|4 12|6 1|7 19|8 25|9 18|10 3|11 17|12 2|17 4|18 7|19 20|20 6|21 5|22 21 57 |1 13|3 12|4 11|6 1|7 17|8 23|9 2|10 16|11 14|12 15|17 3|18 19|19 4|20 5|21 6|22 18 58 |1 15|2 19|3 20|4 18|5 17|7 9|9 12|12 13|13 10|17 8|18 5|19 2|20 3|21 4|22 7 59 |1 8|2 7|3 6|4 5|5 4|6 3|9 10|11 2|12 11|17 15|18 17|19 19|20 21|21 22|22 16 60 |1 14|6 15|7 12|8 13|9 18|10 19|11 16|12 17|17 9|18 11|19 6|20 7|21 8|22 10|26 3 61 |1 5|6 6|7 2|9 3|10 4|11 16|12 17|13 14|17 13|18 11|19 1|20 10|21 21|22 12|24 8 62 |1 11|3 2|4 4|5 5|6 6|9 9|10 10|11 7|12 8|17 18|18 14|19 15|20 16|21 17|22 19 63 |1 4|6 3|7 17|10 9|11 5|12 10|13 2|17 21|18 12|19 19|20 11|21 14|22 15|23 16|26 1 64 |1 26|3 23|4 22|5 20|6 19|9 15|10 16|11 18|12 17|17 11|18 5|19 4|20 3|21 10|22 12|24 7 65 |1 2|2 3|3 6|6 9|9 12|10 1|11 10|12 11|17 14|18 16|19 19|20 18|21 17|22 15|23 20|26 24 66 |1 11|2 16|5 1|6 12|8 24|9 15|10 10|11 13|12 14|14 9|17 4|18 7|19 8|20 23|21 20|22 6 67 |1 4|3 2|4 5|5 6|6 7|9 10|10 11|11 8|12 9|17 14|18 19|19 17|20 16|21 15|22 18 68 |1 1|3 16|4 14|6 18|7 4|9 21|10 22|11 19|12 20|17 5|18 9|19 8|20 7|21 6|22 10 69 |1 6|6 7|7 12|8 11|9 10|10 5|11 8|12 9|17 15|18 17|19 18|20 13|21 14|22 16|26 22 70 |1 21|2 23|3 4|4 7|5 6|6 3|7 1|11 9|13 15|17 2|18 11|19 13|20 16|21 5|22 8 71 |1 18|6 17|7 12|8 13|9 14|10 19|11 16|12 15|17 9|18 11|19 6|20 7|21 8|22 10|26 3 72 |1 14|2 23|3 22|4 21|5 20|6 15|7 2|11 16|13 1|17 3|18 5|19 6|20 7|21 9|22 4 73 |1 8|4 4|5 5|6 6|7 11|9 10|10 24|13 28|14 3|15 25|16 26|17 12|18 16|19 15|20 14|21 13|22 17 74 |1 16|2 17|3 18|4 19|5 20|6 21|7 7|9 5|10 4|13 26|17 8|18 14|19 11|20 10|21 9|22 15 75 |1 11|2 12|3 13|4 1|5 14|6 15|7 17|9 2|10 10|13 26|17 3|18 6|19 20|20 19|21 18|22 21 76 |1 15|2 11|3 13|6 14|9 17|10 16|11 19|12 18|17 20|18 22|19 23|20 24|21 25|22 21|23 10|26 12 77 |1 27|3 24|4 23|5 21|6 20|9 16|10 17|11 19|12 18|17 12|18 5|19 4|20 3|21 11|22 13|24 7 78 |1 27|3 24|4 23|5 21|6 20|9 16|10 17|11 19|12 18|17 12|18 5|19 4|20 3|21 11|22 13|24 7 79 |1 4|2 11|3 21|4 17|5 20|6 10|7 3|8 9|10 8|14 22|18 13|19 2|20 14|21 16|22 15|24 12 80 |1 6|6 7|7 13|8 12|9 10|10 11|11 8|12 9|17 16|18 18|19 19|20 14|21 15|22 17|26 23 81 |1 7|6 6|7 14|8 13|9 11|10 12|11 3|12 2|17 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9|21 5|22 7 94 |1 10|2 18|3 9|4 19|5 8|6 20|12 7|13 16|17 13|18 4|19 3|20 2|21 12|22 6 95 |1 25|6 26|7 2|8 3|9 23|10 24|11 27|12 28|13 1|17 4|18 8|19 9|21 5|22 7 96 |1 13|4 7|5 17|6 14|9 11|10 12|11 15|12 16|13 22|17 1|18 3|19 4|20 5|21 23|22 2|26 24 97 |1 16|4 6|5 11|6 19|7 20|8 26|10 18|11 17|17 12|18 4|19 10|20 5|21 8|22 7|26 21 98 |1 7|2 8|3 9|4 4|5 5|6 6|14 3|15 1|16 2|17 14|18 16|19 17|20 18|21 19|22 15 99 |2 15|3 14|5 11|7 5|9 6|10 7|11 8|12 9|13 25|17 22|19 3|20 19|21 18|22 21|24 4 100 |1 12|3 9|4 8|6 13|9 3|10 4|11 1|12 2|17 16|18 18|19 19|20 20|21 21|22 17|24 23 101 |1 13|3 21|4 20|5 19|6 18|9 15|10 14|11 17|12 16|17 10|20 7|22 5|23 2|24 3 102 |2 6|9 3|10 4|11 9|12 10|13 1|17 12|18 14|19 17|20 16|21 15|22 13|24 19|26 23 103 |1 6|2 9|3 10|6 5|7 15|9 2|10 1|11 4|12 3|13 16|17 17|18 19|19 20|20 21|21 22|22 18 104 |1 4|3 6|4 5|6 2|9 10|10 3|14 23|16 11|17 12|18 14|19 21|20 27|21 24|22 15|23 17|24 26 105 |1 19|6 20|9 17|10 18|11 22|12 23|13 15|17 11|18 4|19 6|20 9|21 10|22 5|26 8 106 |1 10|4 16|5 17|6 12|7 8|10 11|11 13|13 22|17 6|18 4|19 1|20 2|21 7|22 5 107 |1 17|2 6|3 7|4 14|5 15|6 16|9 1|14 12|15 11|16 13|17 3|18 4|19 24|20 25|21 5|22 23 108 |1 21|2 23|3 10|7 7|8 14|9 1|10 13|12 2|17 15|18 16|19 17|20 6|21 4|22 5 109 |1 3|4 12|5 11|6 10|9 1|10 2|13 26|14 16|16 27|17 22|18 6|19 5|20 4|21 23|22 7 110 |1 12|2 17|3 16|4 15|5 14|6 13|9 10|10 9|14 18|15 22|16 23|19 2|20 1|21 4|24 20 111 |1 17|2 19|3 22|6 18|9 13|10 16|11 15|12 14|17 11|18 7|19 6|20 9|21 10|22 8|23 5|26 4 112 |1 6|2 21|3 3|4 1|5 17|6 22|14 18|16 23|17 12|18 16|19 15|20 13|21 11|22 14 113 |1 12|4 21|5 20|6 11|7 6|9 14|10 13|11 16|12 15|13 8|18 4|19 3|20 2|22 5 114 |1 1|2 2|3 3|4 4|5 5|6 6|7 25|8 27|10 10|11 7|12 8|13 26|14 11|15 12|16 13 115 |1 23|3 1|4 2|5 3|6 4|9 7|10 22|11 5|12 6|17 9|18 13|19 12|20 11|21 10|22 21 116 |1 12|2 7|7 4|8 6|9 14|10 13|11 10|12 11|13 2|17 1|20 18|21 17|22 5 117 |3 7|4 4|6 11|7 19|11 12|12 13|14 2|16 3|17 20|18 24|19 23|20 22|21 21|22 25 118 |1 1|3 6|4 5|5 10|9 14|10 15|11 12|12 13|17 4|18 17|19 18|20 19|21 20|22 16 119 |1 12|6 11|7 7|8 24|9 8|10 13|11 10|12 9|17 1|18 5|19 4|20 3|21 2|22 6 120 |1 6|4 2|5 3|6 4|7 11|9 10|10 22|13 26|14 1|15 23|16 24|17 12|19 16|21 13|22 15 121 |1 24|3 1|4 2|5 3|6 4|9 7|10 23|11 5|12 6|17 9|18 13|19 12|20 11|21 10|22 22 122 |1 21|3 20|4 19|5 18|6 17|9 14|10 22|11 16|12 15|17 12|18 8|19 9|20 10|21 11|22 23 123 |1 20|2 19|3 16|6 21|9 12|10 13|11 22|12 23|17 4|18 6|20 8|21 9|22 5 124 |1 9|2 7|3 8|6 10|9 13|10 23|11 11|12 12|17 21|18 19|19 18|20 17|21 16 125 |1 2|2 3|3 4|4 5|5 6|7 9|13 23|17 10|18 14|19 13|20 12|21 11|22 15 126 |1 12|2 11|6 13|9 8|10 9|11 14|12 15|13 25|19 3|20 4|21 5|24 1|25 22|26 23 127 |1 13|2 12|3 11|4 8|5 7|6 6|7 2|13 1|17 15|18 17|19 18|20 19|21 20|22 16 128 |1 4|2 5|3 6|4 1|5 2|6 3|11 7|12 8|14 10|15 11|16 12|19 22|21 17|22 19 129 |1 12|2 14|3 19|6 11|9 8|10 13|11 10|12 9|17 4|18 2|19 1|20 6|21 5|22 3 130 |1 13|2 12|3 11|4 8|5 9|6 10|7 16|17 17|18 18|19 3|20 19|21 2|22 1 131 |1 25|6 26|9 23|10 22|11 27|12 28|17 17|18 19|19 14|20 15|21 16|22 18|23 13|24 2 132 |1 2|4 12|5 11|6 21|9 18|10 3|14 16|16 27|17 24|18 5|19 6|20 7|21 8|22 4 133 |1 21|6 20|7 14|9 17|10 22|11 19|12 18|13 16|17 8|18 10|19 11|20 12|21 7|22 9 134 |1 6|2 8|3 11|4 12|5 9|6 7|17 1|18 18|19 5|20 17|21 3|22 13 135 |1 20|2 21|3 22|4 24|5 19|6 25|7 4|9 18|10 17|18 9|20 12|21 11|22 10 136 |2 13|3 17|6 11|7 1|8 25|9 8|10 12|11 10|12 9|13 24|18 4|20 7|21 2 137 |1 14|6 13|9 18|10 15|11 16|12 17|13 28|14 9|17 26|18 24|19 23|20 22|21 21|22 25 138 |1 13|6 19|7 10|10 8|11 6|12 11|13 4|17 9|18 17|19 24|20 26|21 12|22 22 139 |1 15|4 8|5 7|6 10|7 17|8 26|9 13|10 14|11 11|12 12|17 18|20 20|21 21 140 |1 10|6 11|7 18|8 19|9 20|10 9|11 12|12 13|17 3|18 5|19 4|20 7 141 |1 13|2 18|3 17|4 16|5 15|6 14|7 7|13 8|17 4|18 6|19 2|20 3|22 5 142 |1 9|2 10|5 8|6 7|7 15|9 13|10 23|17 16|18 20|19 19|20 18|21 17 143 |4 21|6 25|7 15|11 30|12 29|13 16|14 22|16 24|17 13|18 9|19 10|20 11|21 12|22 14 144 |1 14|2 10|3 8|4 13|5 7|6 9|7 15|13 27|17 20|18 19|20 18|21 16|22 17 145 |1 14|2 10|3 8|4 13|5 7|6 9|7 15|13 27|17 19|18 20|19 16|20 18|22 17 146 |2 6|3 5|4 4|5 7|6 8|9 12|10 13|14 2|18 23|19 24|20 25|22 22 147 |1 16|4 8|5 7|6 11|7 18|8 24|9 14|10 15|11 12|12 13|17 19|22 21 148 |1 3|2 20|3 6|4 19|5 5|6 4|17 2|18 13|19 14|20 1|21 15|22 16 149 |1 1|2 19|7 4|9 17|10 20|12 2|13 22|18 9|19 12|22 8|24 13|26 25 150 |1 11|2 7|3 5|4 10|5 4|6 6|7 12|13 26|17 14|18 13|19 23|22 22 [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 26 +1.45683 -0.000000 -0.000000 +1.000000 -0.287531 +33.73821 -15.83113 +0.00000 2 21 +1.06554 +0.993481 -0.114001 +0.000000 +3.141593 +34.08908 -16.08836 +0.00000 3 21 +1.20110 -0.000000 -0.000000 +1.000000 -0.269657 +34.37316 -16.09123 +0.00000 4 20 +0.88724 +0.135787 +0.990738 +0.000000 +3.141593 +35.08045 -16.21640 +0.00000 5 20 +1.64214 -0.000000 -0.000000 +1.000000 -0.280616 +34.99719 -15.99123 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