#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/D02366.sdf -osc ./DKCOMBU_PDBLIG_20240403/D02366 #DATE_START Apr 9,2024 3:57:51 #DATE_END Apr 9,2024 3:57:57 #COMP_TIME_PROGRESS 0.209167 seconds #COMP_TIME 5.794852 seconds #QUERY_FILENAME ./SDF_2D/D02366.sdf #QUERY_NAME D02366 #QUERY_FILETYPE S #QUERY_MOLFORMULA C18_N3_CL #QUERY_NATOM 22 #QUERY_NHEAVYATOM 22 #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 34169 #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]:NCCCCCNCCCCCCCNCCCCCCc # [ring_for_query]: aaaaaaaaaa # [atom_number_for_query]: 1111111111222 # :1234567890123456789012 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :---------------------- 1 856 0 0 0/0TX.sdf 1.000 1.000 1.000 22 22 0.000 H26_C18_N3_CL NCCCCCNCCCCCCCNCCCCCCc 2 15617 0 0 C/CLQ.sdf 1.000 1.000 1.000 22 22 0.000 H26_C18_N3_CL NCCCCCNCCCCCCCNCCCCCCc 3 32668 0 0 Q/QUN.sdf 0.786 0.786 0.794 22 28 30.000 H30_C23_N3_O_CL NCCCCCNCCCCCCCNCCCCCCc 4 32667 0 0 Q/QUM.sdf 0.733 0.733 0.763 22 30 42.000 H28_C23_N3_O_CL3 NCCCCCNCCCCCCCNCCCCCCc 5 1945 0 0 1/1O8.sdf 0.630 0.692 0.707 17 22 38.000 H22_C20_O2 -CCCCC-CC-CCCC-CCCCCC- 6 15782 0 0 C/CQA.sdf 0.621 0.621 0.696 18 25 9.000 H22_C20_N3_O_CL N----CNCCCCCCCNCCCCCCc 7 17477 0 0 E/E2C.sdf 0.621 0.808 0.774 18 25 44.000 H27_C21_N2_O_CL -CC-CCNCCCC-CC-CCCCCCc 8 2719 0 0 2/29V.sdf 0.607 0.667 0.685 17 23 39.000 H26_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 9 3440 0 0 2/2VR.sdf 0.607 0.667 0.682 17 23 41.000 H24_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 10 3438 0 0 2/2VP.sdf 0.607 0.667 0.685 17 23 40.000 H24_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 11 3448 0 0 2/2VZ.sdf 0.607 0.667 0.686 17 23 30.000 H24_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 12 4518 0 0 3/3RB.sdf 0.607 0.667 0.682 17 23 42.000 H24_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 13 33440 0 0 R/R4M.sdf 0.607 0.667 0.685 17 23 39.000 H26_C21_O2 -CCCCC-CC-CCCC-CCCCCC- 14 12540 0 0 A/A8N.sdf 0.586 0.704 0.742 17 24 54.000 H33_C21_N3 NCC-CC--C-CCCCNCCCCCC- 15 34002 0 0 R/RTX.sdf 0.586 0.769 0.751 17 24 53.000 H25_C20_N2_O_CL -CC-CCNCCCC-CC-CCCCCC- 16 33855 0 0 R/RNP.sdf 0.577 0.640 0.675 15 19 43.000 H19_C16_N_O2 --C-CCN-C-CCCC-CCCCCC- 17 35168 0 0 S/SNP.sdf 0.577 0.640 0.675 15 19 43.000 H21_C16_N_O2 --C-CCN-C-CCCC-CCCCCC- 18 3449 0 0 2/2W0.sdf 0.552 0.667 0.685 16 23 52.000 H24_C21_O2 -CCCCC-CC-C-CC-CCCCCC- 19 15042 0 0 C/C4Q.sdf 0.552 0.875 0.778 16 23 39.000 H27_C18_N5 ---CCCN-C-CCCCNCCCCCC- 20 21699 0 0 H/HLH.sdf 0.538 0.739 0.727 14 18 45.000 H21_C16_N_O -CC-CC--C-CCCC--CCCCC- 21 39389 0 0 W/W45.sdf 0.536 0.720 0.716 15 21 45.000 H18_C15_N2_O_S_CL2 -CC-CCN-C-C-CC--CCCCCc 22 1994 0 0 1/1PQ.sdf 0.519 0.708 0.672 14 19 34.000 H21_C15_N3_O NCCCCC-----CCC-CC-CCC- 23 21865 0 0 H/HQO.sdf 0.519 0.708 0.696 14 19 44.000 H21_C16_N_O2 -CC-CC--C-CCCC--CCCCC- 24 21845 0 0 H/HQ.sdf 0.519 0.708 0.696 14 19 44.000 H21_C16_N_O2 -CC-CC--C-CCCC--CCCCC- 25 24293 0 0 J/JWW.sdf 0.519 0.708 0.696 14 19 64.000 H21_C16_N_O2 -CC-CC--C-CCCC--CCCCC- 26 35213 0 0 S/SP9.sdf 0.519 0.708 0.670 14 19 45.000 H25_C15_N3_O NCCCC--CCC--CC---CCCC- 27 35212 0 0 S/SP8.sdf 0.519 0.708 0.670 14 19 45.000 H25_C15_N3_O NCCCC--CCC--CC---CCCC- 28 3627 0 0 3/30M.sdf 0.517 0.630 0.669 15 22 47.000 H21_C17_N3_O2 -CC-CCN-C-CCCCNCCCC--- 29 13958 0 0 B/B9O.sdf 0.517 0.760 0.696 15 22 56.000 H24_C17_N2_O2_S -C-CCCNC--CCCC--CCCCC- 30 13961 0 0 B/B9R.sdf 0.517 0.833 0.743 15 22 54.000 H25_C17_N3_O2 -C-CCCNC--CCCC--CCCCC- 31 15242 0 0 C/CAU.sdf 0.517 0.630 0.686 15 22 49.000 H22_C18_N2_O2 --C-CCN-C-C-CCNCCCCCC- 32 5932 0 0 4/4XG.sdf 0.500 0.696 0.664 13 17 45.000 H23_C14_N3 --C-CCNCC--CCC---CCCC- 33 13295 0 0 A/AUX.sdf 0.500 0.714 0.731 16 26 75.000 H29_C21_N2_O3 -CCCCC-CCC--CC-CCCCCC- 34 14154 0 0 B/BFA.sdf 0.500 0.667 0.677 15 23 65.000 H17_C17_N4_O_BR -C--CCNCC---CCNCCCCCC- 35 22606 0 0 I/IHQ.sdf 0.500 0.750 0.714 14 20 49.000 H20_C16_N_O2_I -CC-CC--C-CCCC--CCCCC- 36 25510 0 0 K/KWK.sdf 0.500 0.773 0.742 13 17 39.000 H22_C15_N2 -C--CC-CC--CCCN--CCCC- 37 29061 0 0 N/NNQ.sdf 0.500 0.826 0.769 14 20 46.000 H25_C18_N_O -CC-CC--C-CCCC--CCCCC- 38 39913 0 0 W/WW9.sdf 0.500 0.667 0.662 15 23 51.000 H23_C17_N2_O2_S_CL -CC-CC--C-CCCC-CCCCCC- 39 36393 0 0 T/TNH.sdf 0.486 0.576 0.684 17 30 67.000 H30_C25_N4_O NCC-CC--CC-CCCNCCCCCC- 40 1081 0 0 0/0NI.sdf 0.485 0.633 0.684 16 27 64.000 H33_C25_N_O -CC-CC--C-CCCCNCCCCCC- 41 4540 0 0 3/3RX.sdf 0.484 0.769 0.737 15 24 64.000 H38_C22_N2 NC-CCC-CC-CCCC---CCCC- 42 15989 0 0 C/CWC.sdf 0.484 0.643 0.672 15 24 63.000 H22_C19_N4_O -CC-CCNCC--CCCNCCCC--- 43 34073 0 0 R/RWZ.sdf 0.484 0.769 0.737 15 24 64.000 H38_C22_N2 NC-CCC-CC-CCCC---CCCC- 44 13964 0 0 B/B9U.sdf 0.483 0.720 0.691 14 21 45.000 H22_C16_N2_O3 -C-CCC-CC--CCCN--CCCC- 45 19806 0 0 F/F2D.sdf 0.483 0.792 0.771 14 21 61.000 H25_C19_N_O -CC-CC--C-C-CC-CCCCCC- 46 20886 0 0 G/GZD.sdf 0.483 0.870 0.766 14 21 71.000 H37_C19_N2 -CCCCCNCC---CC---CCCC- 47 32556 0 0 Q/QNO.sdf 0.483 0.792 0.737 14 21 45.000 H25_C18_N_O2 -CC-CC--C-CCCC--CCCCC- 48 40190 0 0 W/WML.sdf 0.483 0.720 0.667 14 21 66.000 H20_C16_N_O3_BR -CC-CC-----CCCNCCCCCC- 49 10919 0 0 8/8RI.sdf 0.471 0.613 0.662 16 28 58.000 H26_C24_N2_O2 -C-CCCNCC--CCC-CCCCCC- 50 13284 0 0 A/AUK.sdf 0.471 0.613 0.664 16 28 73.000 H33_C25_N_O2 -CC-CC--C-CCCCNCCCCCC- 51 13282 0 0 A/AUI.sdf 0.471 0.613 0.668 16 28 65.000 H33_C25_N_O2 -CC-CC--C-CCCCNCCCCCC- 52 10069 0 0 8/8AD.sdf 0.469 0.679 0.713 15 25 48.000 H24_C20_N4_O NCC-CCNCC---CCN--CCCC- 53 17547 0 0 E/E4O.sdf 0.469 0.679 0.668 15 25 61.000 H18_C16_N4_O3_CL2 -CC-C---C-CCCCNC-CCCCc 54 21323 0 0 H/H8G.sdf 0.469 0.621 0.675 15 25 56.000 H26_C20_N4_O -----CNCCCCCCC-CCCCCC- 55 32736 0 0 Q/QZN.sdf 0.467 0.760 0.707 14 22 33.000 H24_C17_N3_O_CL -CC-CC--C-CCCC---CCCCc 56 19457 0 0 F/FQL.sdf 0.455 0.778 0.701 15 26 61.000 H20_C17_N4_O3_CL2 -CC-C---C-CCCCNC-CCCCc 57 24175 0 0 J/JRZ.sdf 0.448 0.750 0.694 13 20 44.000 H27_C17_N_O2 -C--CCN-C-CCCC-CCC--C- 58 21947 0 0 H/HTB.sdf 0.447 0.571 0.669 17 33 55.000 H35_C29_N3_O NCC-CC--C-CCCCNCCCCCC- 59 25620 0 0 K/KXC.sdf 0.444 0.696 0.672 12 17 54.000 H18_C13_N4 -C--CCNCC--CCC--C-CC-- 60 20873 0 0 G/GYY.sdf 0.441 0.690 0.707 15 27 63.000 H34_C22_N4_O --CCCCN-C-CCCC--CCCCC- 61 11350 0 0 9/9A5.sdf 0.439 0.595 0.679 18 37 56.000 H36_C30_N5_O_CL NCC-CC--CC-CCCNCCCCCCc 62 20879 0 0 G/GZ5.sdf 0.439 0.595 0.679 18 37 56.000 H36_C30_N5_O_CL NCC-CC--CC-CCCNCCCCCCc 63 8945 0 0 7/7AD.sdf 0.438 0.643 0.666 14 24 53.000 H22_C19_N4_O --C-CCNCC---CCNC-CCCC- 64 10677 0 0 8/8WF.sdf 0.438 0.704 0.713 14 24 46.000 H31_C21_N_O2 -CC-CC--C-CCCC--CCCCC- 65 25217 0 0 K/KK1.sdf 0.438 0.769 0.721 14 24 50.000 H28_C19_N4_O NCC-CC--C-CCCCNC---CC- 66 30949 0 0 P/P32.sdf 0.433 0.720 0.690 13 21 53.000 H21_C16_N3_O2 --C-CCN-C-CCCC-CCCC--- 67 4428 0 0 3/3OO.sdf 0.429 0.739 0.697 12 18 44.000 H21_C14_N2_O_BR NCC-C---CC--CC---CCCC- 68 20476 0 0 G/GM6.sdf 0.429 0.667 0.667 15 28 73.000 H28_C20_N4_O4 -C-CC--CCCCCCC--CCCCC- 69 24212 0 0 J/JTF.sdf 0.429 0.739 0.673 12 18 36.000 H19_C14_N3_O NCC--C-----CCC-CC-CCC- 70 24898 0 0 K/K6P.sdf 0.429 0.739 0.697 12 18 44.000 H21_C14_N2_O_I NCC-C---CC--CC---CCCC- 71 33427 0 0 R/R46.sdf 0.429 0.724 0.697 15 28 54.000 H27_C23_N2_O_S_BR -CCCCCNCC-C-CC---CCCC- 72 33487 0 0 R/R79.sdf 0.429 0.724 0.696 15 28 62.000 H27_C23_N2_O_S_BR -CCCCCNCC-C-CC---CCCC- 73 22066 0 0 H/HXN.sdf 0.424 0.808 0.697 14 25 42.000 H25_C18_N6_BR --CCCCNCC--CCC---CCCC- 74 26078 0 0 L/L6E.sdf 0.424 0.741 0.668 14 25 54.000 H21_C17_N3_O5 --C-CC----CCCCNCCCCCC- 75 32666 0 0 Q/QUL.sdf 0.424 0.621 0.663 14 25 17.000 H24_C21_N4 ----CCNCCCCCCC---CCCC- 76 22388 0 0 I/I32.sdf 0.419 0.760 0.701 13 22 61.000 H20_C16_N3_O2_I --C-CCN-C-CCCC-CCCC--- 77 32086 0 0 P/PWI.sdf 0.419 0.630 0.668 13 22 37.000 H17_C18_N_O_CL2 -CC-CCN-C---CC---CCCCc 78 37733 0 0 U/UQW.sdf 0.419 0.760 0.703 13 22 45.000 H20_C17_N2_O3 -C--CC--C-CCCCN--CCCC- 79 40771 0 0 X/XTK.sdf 0.419 0.760 0.678 13 22 57.000 H23_C17_N3_O2 --C-CCN-C-CCCC-CCCC--- 80 39386 0 0 W/W37.sdf 0.417 0.700 0.687 15 29 62.000 H29_C25_N2_O_BR -CCCCCNCC-C-CC---CCCC- 81 3261 0 0 2/2QG.sdf 0.412 0.778 0.746 14 26 57.000 H22_C19_N5_O_CL -CCCCCN-C---CC---CCCCc 82 18488 0 0 E/ESF.sdf 0.412 0.778 0.702 14 26 47.000 H27_C19_N3_O4 NCC--C--C-CCCC-C-CCCC- 83 9285 0 0 7/7LB.sdf 0.400 0.680 0.679 12 20 50.000 H20_C17_N2_O --C-CC-C--C-CC--CCCCC- 84 18683 0 0 F/F1V.sdf 0.400 0.750 0.683 12 20 41.000 H22_C16_N2_O2 -C---C-CC--CCC--CCCCC- 85 21314 0 0 H/H83.sdf 0.400 0.615 0.670 12 20 61.000 H21_C17_N2_CL NCC-CC------CC---CCCCc 86 26530 0 0 L/LMC.sdf 0.400 0.750 0.690 12 20 39.000 H21_C18_N_O -CC-CC--C--CCC---CCCC- 87 33731 0 0 R/RHL.sdf 0.400 0.750 0.731 14 27 76.000 H31_C22_N3_O_RH -CC-CC--C-C-C-NCCCCCC- 88 35261 0 0 S/SR2.sdf 0.400 0.633 0.666 14 27 41.000 H20_C20_N5_O_BR NCC-CCNCC--CCC-CC--C-- 89 2009 0 0 1/1Q5.sdf 0.394 0.769 0.680 13 24 53.000 H30_C21_N2_O NCCCC------CCCNCC-CC-- 90 13059 0 0 A/AO1.sdf 0.394 0.704 0.668 13 24 49.000 H26_C19_N2_O2_S NC-CCC--C-C-CC---CCCC- 91 20980 0 0 G/GKX.sdf 0.394 0.643 0.667 13 24 73.000 H29_C20_N_O3 -CC-CCN-C-C-CC---CCCC- 92 1853 0 0 1/1LH.sdf 0.389 0.724 0.713 14 28 35.000 H29_C21_N3_O2_F_CL NCCC--N-C-C-CC---CCCCc 93 33347 0 0 R/R04.sdf 0.389 0.724 0.711 14 28 57.000 H23_C22_N3_O_F_BR -CC-CCNCC-CCC---CC-CC- 94 7176 0 0 5/5XK.sdf 0.387 0.654 0.672 12 21 53.000 H19_C17_N2_O_CL -CCCC------C-CNCC--CCc 95 10918 0 0 8/8QY.sdf 0.382 0.741 0.676 13 25 65.000 H27_C19_N3_O2_S NCC--CN-C-C-CC---CCCC- 96 25542 0 0 K/KXZ.sdf 0.382 0.679 0.699 13 25 68.000 H21_C19_N2_O3_CL NCC-C---C-C-CC---CCCCc 97 42018 0 0 Y/YUX.sdf 0.382 0.621 0.689 13 25 54.000 H33_C21_N3_O -CCCCC--C-C-CC---CCCC- 98 614 0 0 0/0LX.sdf 0.378 0.700 0.688 14 29 67.000 H28_C22_N2_O3_F2 NCC-CC-CCC--CC---CCCC- 99 6254 0 0 5/54R.sdf 0.375 0.692 0.710 12 22 50.000 H21_C18_N2_O_CL --C-CCN-C-CCC---CC-CC- 100 6264 0 0 5/551.sdf 0.371 0.714 0.703 13 26 70.000 H23_C20_N2_O3_CL NCC-C---C-C-CC---CCCCc 101 11726 0 0 9/9N5.sdf 0.371 0.778 0.703 13 26 71.000 H21_C19_N3_O4 -C-CCCN---CCCC-CC--CC- 102 17437 0 0 E/E10.sdf 0.366 0.600 0.693 15 34 28.000 H42_C28_N4_O2 NCC-CC--C-CCCC-CCCCC-- 103 4048 0 0 3/3D2.sdf 0.364 0.667 0.680 12 23 47.000 H24_C18_N4_O NCCCCC------CC---CCCC- 104 4052 0 0 3/3D6.sdf 0.364 0.667 0.694 12 23 45.000 H24_C18_N4_O NCCCCC------CC---CCCC- 105 4051 0 0 3/3D5.sdf 0.364 0.667 0.694 12 23 45.000 H24_C18_N4_O NCCCCC------CC---CCCC- 106 7572 0 0 6/673.sdf 0.364 0.731 0.682 12 23 37.000 H27_C21_N_O --C-CCN-C-CCCC--CC--C- 107 26521 0 0 L/LLZ.sdf 0.361 0.633 0.689 13 27 53.000 H28_C21_N2_O4 -C-CCC--C-CCCC-CC--CC- 108 41200 0 0 X/X08.sdf 0.361 0.750 0.674 13 27 46.000 H29_C19_N5_O2_S -CC-CCN-C-CCCCNC----C- 109 34240 0 0 R/RXE.sdf 0.357 0.629 0.697 15 35 54.000 H22_C23_N4_O2_CL2_BR4 NCC-CCN-C-C-CC---CCCCc 110 15030 0 0 C/C4C.sdf 0.355 0.750 0.662 11 20 38.000 H20_C16_N3_CL NCC--C------CC---CCCCc 111 4019 0 0 3/3C6.sdf 0.353 0.643 0.666 12 24 44.000 H22_C18_N4_O2 NCCCCC------CC---CCCC- 112 16481 0 0 D/DA6.sdf 0.353 0.643 0.663 12 24 47.000 H21_C18_N4_O_BR -C--CCNCC--CC---CC-CC- 113 22964 0 0 I/IC6.sdf 0.353 0.769 0.673 12 24 51.000 H23_C18_N3_O3 NCC-CC--C---CC---CCCC- 114 21987 0 0 H/HUN.sdf 0.351 0.724 0.689 13 28 44.000 H38_C24_N3_O -C-CCC--C--CCCN--CCCC- 115 17439 0 0 E/E12.sdf 0.349 0.568 0.678 15 36 28.000 H46_C30_N4_O2 NCC-CC--C-CCCC-CCCCC-- 116 11155 0 0 9/933.sdf 0.344 0.720 0.676 11 21 57.000 H22_C16_N4_O NCCCC-------CCNC--CC-- 117 5867 0 0 4/4VA.sdf 0.343 0.621 0.674 12 25 24.000 H23_C19_N2_O2_F_CL NCCCC-------CC---CCCCc 118 14753 0 0 B/BXL.sdf 0.343 0.679 0.698 12 25 37.000 H23_C20_N3_O2 NCC-CC--C-CCCC-CC----- 119 39408 0 0 W/W71.sdf 0.343 0.621 0.662 12 25 58.000 H26_C20_N2_O3 -CC-CC--C-C-CC---CCCC- 120 40060 0 0 W/WY6.sdf 0.343 0.679 0.670 12 25 47.000 H22_C18_N6_O NCC-C---C-CCCCNC--C--- 121 40050 0 0 W/WWH.sdf 0.343 0.679 0.670 12 25 47.000 H28_C18_N6_O NCC-C---C-CCCCNC--C--- 122 40059 0 0 W/WXX.sdf 0.343 0.679 0.681 12 25 29.000 H28_C18_N6_O NCCC-C--C--CCCNC-C---- 123 41227 0 0 X/XVF.sdf 0.343 0.808 0.663 12 25 21.000 H27_C20_N3_F2 ----CCNCCCCC-CN----CC- 124 13783 0 0 B/B49.sdf 0.342 0.759 0.671 13 29 42.000 H27_C22_N4_O2_F -C--CCNCCCCC-C--C--CC- 125 21984 0 0 H/HUK.sdf 0.342 0.700 0.679 13 29 37.000 H45_C26_N3 -CC--C--C-CCCC--CCCCC- 126 21990 0 0 H/HUT.sdf 0.342 0.700 0.693 13 29 41.000 H39_C25_N3_O -CC--C--C-CCCC--CCCCC- 127 23665 0 0 J/J60.sdf 0.342 0.759 0.671 13 29 42.000 H27_C22_N4_O2_CL -C--CCNCCCCC-C--C--CC- 128 823 0 0 0/0SV.sdf 0.333 0.778 0.667 12 26 41.000 H30_C20_N4_O2 NC--CC--C-CC-C-CC-C-C- 129 21995 0 0 H/HUZ.sdf 0.333 0.677 0.682 13 30 44.000 H40_C25_N4_O -C-CCC--C--CCCN--CCCC- 130 22519 0 0 I/ICX.sdf 0.333 0.677 0.668 13 30 52.000 H25_C23_N2_O4_I NCC-CC--CC--CC---CCCC- 131 40254 0 0 W/WZQ.sdf 0.333 0.625 0.704 13 30 46.000 H31_C21_N5_O3_S -CC-CCN-C-CCCCNC----C- 132 5985 0 0 4/4Z5.sdf 0.325 0.710 0.666 13 31 48.000 H29_C23_N6_O_F NC--CC-C--CCCC-CC--CC- 133 22794 0 0 I/IQB.sdf 0.324 0.581 0.669 12 27 36.000 H20_C20_N3_O2_S_BR ----CCN-C-CCCCNCCC---- 134 28631 0 0 N/N9Q.sdf 0.324 0.633 0.671 12 27 46.000 H20_C20_N_O5_CL ----CCN-C-C-CC---CCCCc 135 37646 0 0 U/U7S.sdf 0.324 0.690 0.681 12 27 39.000 H21_C20_N3_O_F_S_BR --C-CCN-C---CC--CCCCC- 136 25599 0 0 K/KM3.sdf 0.318 0.611 0.665 14 36 70.000 H36_C26_N6_O2_S_FE NCC-CCN-C-C-C--C-CCCC- 137 38710 0 0 V/VLV.sdf 0.316 0.724 0.670 12 28 46.000 H26_C20_N4_O3_S ---C-CN-C-CCCC---CCCC- 138 32896 0 0 Q/QXN.sdf 0.314 0.769 0.674 11 24 54.000 H29_C19_N3_O2 -----C-CCCCC-C--CCC-C- 139 33346 0 0 R/R03.sdf 0.308 0.700 0.723 12 29 33.000 H30_C24_N3_O_BR -CC-CCNCC-C------CCCC- 140 15186 0 0 C/C98.sdf 0.302 0.556 0.663 13 34 72.000 H26_C26_N3_O4_CL NCC-C---C-C-CC---CCCCc 141 28674 0 0 N/NAZ.sdf 0.302 0.556 0.670 13 34 46.000 H25_C24_N7_O3 --C-CCN-C-CCCC--CCCC-- 142 32420 0 0 Q/QG1.sdf 0.302 0.647 0.665 13 34 52.000 H32_C24_N6_O2_S_FE -CC-CCN-C-CCCCNC----C- 143 12471 0 0 A/A6B.sdf 0.295 0.583 0.678 13 35 46.000 H44_C27_N4_O3_S -CC-CCN-C-CCCCNC----C- 144 39388 0 0 W/W43.sdf 0.289 0.690 0.671 11 27 38.000 H27_C21_N2_O3_CL -CC-CC--C---CC---CCCC- 145 35092 0 0 S/SLD.sdf 0.283 0.595 0.668 13 37 58.000 H28_C25_N5_O6_F -CC-CCN-C-C-CC---CCCC- 146 33481 0 0 R/R71.sdf 0.282 0.667 0.669 11 28 25.000 H27_C23_N_O2_F_BR -CC-CCNCC-C------C-CC- 147 5828 0 0 4/4U5.sdf 0.278 0.769 0.669 10 24 44.000 H22_C17_N4_O3 NCC-C-------CC---CCCC- 148 38823 0 0 V/VF2.sdf 0.270 0.808 0.676 10 25 41.000 H30_C22_N2_CL -CC-CC--C----C---CCCC- 149 31059 0 0 P/P74.sdf 0.262 0.710 0.672 11 31 29.000 H36_C24_N3_O3_I ------NCCCC-CC---CCCC- 150 6255 0 0 5/54S.sdf 0.244 0.556 0.662 11 34 31.000 H26_C26_N3_O4_CL NCC-C---C-CCCC-CC----- [ATOM_MATCHING] 1 |1 12|2 13|3 14|4 22|5 15|6 16|7 17|8 18|9 20|10 19|11 21|12 5|13 6|14 11|15 2|16 3|17 4|18 7|19 8|20 9|21 10|22 1 2 |1 12|2 13|3 14|4 22|5 15|6 16|7 17|8 18|9 20|10 19|11 21|12 5|13 6|14 11|15 2|16 3|17 4|18 7|19 8|20 9|21 10|22 1 3 |1 18|2 19|3 21|4 20|5 22|6 23|7 24|8 25|9 26|10 27|11 28|12 10|13 9|14 8|15 7|16 4|17 5|18 14|19 13|20 12|21 11|22 15 4 |1 15|2 16|3 18|4 17|5 19|6 20|7 21|8 22|9 23|10 24|11 25|12 10|13 9|14 8|15 7|16 4|17 5|18 14|19 13|20 12|21 11|22 26 5 |2 12|3 14|4 13|5 15|6 16|8 18|9 19|11 20|12 10|13 9|14 4|16 2|17 1|18 8|19 7|20 6|21 5 6 |1 12|6 20|7 21|8 22|9 24|10 23|11 25|12 7|13 4|14 5|15 10|16 9|17 8|18 3|19 2|20 1|21 6|22 11 7 |2 9|3 8|5 7|6 6|7 3|8 2|9 4|10 1|11 5|13 18|14 12|16 21|17 20|18 17|19 16|20 14|21 13|22 15 8 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|12 12|13 6|14 5|16 2|17 3|18 11|19 8|20 10|21 7 9 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|12 11|13 10|14 4|16 2|17 1|18 8|19 7|20 6|21 5 10 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|12 11|13 10|14 4|16 2|17 1|18 9|19 7|20 6|21 5 11 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|12 11|13 10|14 4|16 2|17 1|18 9|19 8|20 6|21 5 12 |2 17|3 6|4 18|5 19|6 20|8 9|9 21|11 8|12 4|13 3|14 2|16 12|17 11|18 16|19 15|20 14|21 1 13 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|12 11|13 10|14 5|16 2|17 1|18 9|19 8|20 7|21 6 14 |1 11|2 16|3 17|5 18|6 19|9 21|11 22|12 7|13 8|14 9|15 10|16 5|17 4|18 12|19 13|20 14|21 15 15 |2 9|3 8|5 7|6 6|7 3|8 2|9 4|10 1|11 5|13 20|14 19|16 16|17 17|18 21|19 22|20 23|21 24 16 |3 12|5 13|6 15|7 16|9 17|11 19|12 1|13 9|14 10|16 3|17 2|18 8|19 7|20 6|21 5 17 |3 12|5 13|6 15|7 16|9 17|11 19|12 1|13 9|14 10|16 3|17 2|18 8|19 7|20 6|21 5 18 |2 13|3 15|4 14|5 16|6 17|8 19|9 20|11 21|13 7|14 6|16 10|17 9|18 2|19 3|20 4|21 5 19 |4 11|5 23|6 22|7 19|9 21|11 20|12 3|13 13|14 9|15 5|16 1|17 2|18 4|19 6|20 7|21 8 20 |2 10|3 11|5 12|6 13|9 15|11 16|12 1|13 5|14 4|17 2|18 6|19 7|20 8|21 9 21 |2 6|3 5|5 4|6 3|7 16|9 1|11 2|13 15|14 10|17 8|18 14|19 13|20 12|21 11|22 20 22 |1 6|2 7|3 9|4 8|5 10|6 11|12 5|13 13|14 18|16 3|17 4|19 15|20 16|21 17 23 |2 13|3 15|5 14|6 16|9 18|11 19|12 1|13 12|14 7|17 3|18 11|19 10|20 9|21 8 24 |2 12|3 13|5 14|6 15|9 17|11 18|12 7|13 4|14 5|17 8|18 3|19 2|20 1|21 6 25 |2 13|3 14|5 2|6 15|9 16|11 4|12 11|13 10|14 5|17 1|18 9|19 8|20 7|21 6 26 |1 9|2 10|3 12|4 11|5 13|8 17|9 15|10 18|13 6|14 1|18 5|19 4|20 3|21 2 27 |1 9|2 10|3 12|4 11|5 13|8 17|9 15|10 18|13 6|14 1|18 5|19 4|20 3|21 2 28 |2 12|3 11|5 10|6 9|7 8|9 6|11 7|12 1|13 14|14 4|15 16|16 3|17 2|18 17|19 22 29 |2 17|4 18|5 3|6 2|7 1|8 19|11 7|12 15|13 13|14 12|17 14|18 8|19 9|20 10|21 11 30 |2 17|4 18|5 3|6 2|7 1|8 19|11 7|12 15|13 12|14 11|17 14|18 13|19 8|20 9|21 10 31 |3 8|5 2|6 3|7 4|9 5|11 7|13 18|14 17|15 16|16 14|17 13|18 22|19 21|20 20|21 19 32 |3 12|5 13|6 14|7 15|8 16|9 17|12 10|13 9|14 3|18 7|19 6|20 5|21 4 33 |2 7|3 9|4 10|5 6|6 23|8 5|9 22|10 4|13 20|14 19|16 11|17 13|18 17|19 15|20 14|21 16 34 |2 16|5 19|6 20|7 21|8 22|9 23|13 14|14 13|15 6|16 12|17 11|18 10|19 9|20 8|21 7 35 |2 2|3 22|5 23|6 24|9 26|11 27|12 8|13 7|14 6|17 9|18 1|19 3|20 4|21 5 36 |2 6|5 5|6 4|8 1|9 3|12 8|13 17|14 10|15 14|18 16|19 15|20 12|21 11 37 |2 9|3 8|5 7|6 6|9 4|11 3|12 12|13 14|14 19|17 11|18 15|19 16|20 17|21 18 38 |2 20|3 21|5 9|6 10|9 11|11 12|12 1|13 7|14 8|16 15|17 2|18 14|19 6|20 5|21 4 39 |1 15|2 16|3 17|5 18|6 19|9 21|10 23|12 14|13 13|14 8|15 7|16 6|17 5|18 12|19 11|20 10|21 9 40 |2 6|3 7|5 9|6 10|9 12|11 13|12 21|13 22|14 27|15 1|16 4|17 15|18 23|19 24|20 25|21 26 41 |1 17|2 9|4 8|5 7|6 5|8 3|9 10|11 6|12 24|13 23|14 14|18 15|19 21|20 11|21 20 42 |2 7|3 6|5 5|6 4|7 2|8 1|9 3|12 11|13 12|14 13|15 14|16 15|17 10|18 16|19 17 43 |1 17|2 9|4 8|5 7|6 5|8 3|9 10|11 6|12 24|13 23|14 14|18 15|19 21|20 11|21 20 44 |2 10|4 11|5 12|6 13|8 15|9 16|12 8|13 6|14 5|15 17|18 1|19 2|20 3|21 4 45 |2 12|3 13|5 14|6 15|9 17|11 18|13 6|14 1|16 8|17 7|18 5|19 4|20 3|21 2 46 |2 5|3 4|4 19|5 3|6 2|7 21|8 11|9 18|13 13|14 8|18 10|19 17|20 16|21 15 47 |2 9|3 8|5 7|6 6|9 4|11 3|12 12|13 14|14 19|17 11|18 15|19 16|20 17|21 18 48 |2 4|3 5|5 6|6 7|12 10|13 9|14 11|15 15|16 1|17 13|18 12|19 17|20 19|21 16 49 |2 2|4 1|5 14|6 15|7 26|8 16|9 17|12 4|13 13|14 8|16 6|17 5|18 12|19 11|20 10|21 9 50 |2 15|3 16|5 18|6 19|9 21|11 22|12 2|13 13|14 8|15 6|16 4|17 3|18 12|19 11|20 10|21 9 51 |2 14|3 15|5 17|6 18|9 20|11 21|12 2|13 3|14 8|15 9|16 10|17 12|18 4|19 5|20 6|21 7 52 |1 18|2 20|3 21|5 22|6 23|7 19|8 24|9 25|13 4|14 12|15 10|18 3|19 2|20 1|21 11 53 |2 7|3 16|5 17|9 20|11 22|12 5|13 2|14 1|15 11|16 4|18 3|19 8|20 9|21 10|22 14 54 |6 13|7 24|8 9|9 10|10 1|11 2|12 14|13 16|14 18|16 11|17 20|18 6|19 5|20 7|21 17 55 |2 9|3 8|5 7|6 6|9 4|11 3|12 19|13 18|14 12|18 17|19 16|20 14|21 13|22 15 56 |2 15|3 16|5 17|9 21|11 23|12 10|13 5|14 4|15 7|16 8|18 6|19 1|20 2|21 3|22 12 57 |2 14|5 17|6 16|7 2|9 18|11 20|12 13|13 7|14 8|16 11|17 12|18 6|21 1 58 |1 15|2 16|3 17|5 18|6 19|9 21|11 22|12 14|13 13|14 8|15 7|16 6|17 5|18 12|19 11|20 10|21 9 59 |2 4|5 20|6 21|7 22|8 23|9 24|12 2|13 1|14 7|17 3|19 9|20 8 60 |3 7|4 6|5 8|6 9|7 24|9 10|11 11|12 4|13 18|14 20|17 2|18 17|19 19|20 21|21 22 61 |1 16|2 17|3 18|5 19|6 20|9 22|10 24|12 15|13 14|14 8|15 7|16 6|17 5|18 13|19 12|20 10|21 9|22 11 62 |1 32|2 13|3 14|5 15|6 16|9 18|10 19|12 12|13 4|14 5|15 31|16 6|17 11|18 3|19 2|20 1|21 30|22 37 63 |3 19|5 20|6 21|7 22|8 23|9 24|13 4|14 12|15 10|16 14|18 3|19 2|20 1|21 11 64 |2 13|3 15|5 14|6 16|9 18|11 19|12 1|13 12|14 7|17 3|18 11|19 10|20 9|21 8 65 |1 9|2 8|3 7|5 6|6 5|9 3|11 2|12 10|13 11|14 12|15 13|16 14|20 24|21 17 66 |3 9|5 2|6 4|7 5|9 6|11 21|12 11|13 16|14 15|16 13|17 12|18 19|19 18 67 |1 10|2 11|3 12|5 13|9 18|10 17|13 7|14 6|18 5|19 4|20 3|21 2 68 |2 10|4 11|5 7|8 5|9 26|10 3|11 28|12 16|13 24|14 19|17 17|18 23|19 22|20 21|21 20 69 |1 6|2 5|3 4|6 3|12 7|13 18|14 11|16 9|17 8|19 15|20 13|21 12 70 |1 1|2 6|3 15|5 7|9 12|10 11|13 4|14 3|18 9|19 13|20 14|21 2 71 |2 8|3 7|4 9|5 6|6 5|7 4|8 28|9 3|11 2|13 12|14 19|18 13|19 14|20 17|21 18 72 |2 8|3 7|4 9|5 6|6 5|7 4|8 28|9 3|11 2|13 12|14 20|18 13|19 14|20 18|21 19 73 |3 20|4 19|5 21|6 22|7 23|8 24|9 25|12 8|13 7|14 6|18 3|19 2|20 4|21 5 74 |3 3|5 15|6 4|11 17|12 1|13 11|14 10|15 19|16 12|17 13|18 6|19 7|20 8|21 9 75 |5 11|6 16|7 18|8 19|9 20|10 21|11 23|12 14|13 15|14 25|18 13|19 12|20 10|21 9 76 |3 8|5 2|6 3|7 4|9 5|11 20|12 10|13 15|14 14|16 12|17 11|18 18|19 17 77 |2 14|3 15|5 16|6 17|7 19|9 18|13 7|14 8|18 12|19 11|20 10|21 9|22 22 78 |2 14|5 12|6 9|9 6|11 5|12 16|13 2|14 1|15 18|18 3|19 19|20 20|21 4 79 |3 13|5 14|6 16|7 17|9 18|11 21|12 11|13 10|14 5|16 7|17 8|18 9|19 3 80 |2 8|3 7|4 9|5 6|6 5|7 4|8 29|9 3|11 2|13 13|14 15|18 21|19 20|20 19|21 16 81 |2 9|3 10|4 8|5 11|6 12|7 18|9 13|13 6|14 5|18 1|19 2|20 3|21 4|22 26 82 |1 21|2 4|3 14|6 18|9 16|11 19|12 10|13 11|14 12|16 13|18 3|19 6|20 7|21 15 83 |3 5|5 3|6 2|8 11|11 1|13 12|14 18|17 4|18 13|19 14|20 15|21 16 84 |2 13|6 5|8 6|9 7|12 15|13 8|14 18|17 20|18 9|19 1|20 2|21 3 85 |1 15|2 16|3 17|5 18|6 19|13 11|14 13|18 10|19 1|20 3|21 12|22 2 86 |2 7|3 6|5 5|6 3|9 1|12 9|13 12|14 13|18 16|19 17|20 18|21 19 87 |2 3|3 4|5 5|6 6|9 8|11 9|13 21|15 16|16 22|17 23|18 20|19 19|20 18|21 17 88 |1 19|2 20|3 22|5 23|6 24|7 25|8 26|9 27|12 18|13 11|14 10|16 16|17 17|20 7 89 |1 22|2 2|3 20|4 19|5 21|12 6|13 5|14 9|15 23|16 8|17 7|19 3|20 17 90 |1 9|2 8|4 7|5 5|6 4|9 2|11 1|13 11|14 18|18 14|19 15|20 16|21 17 91 |2 23|3 22|5 7|6 8|7 20|9 9|11 11|13 4|14 5|18 3|19 24|20 2|21 1 92 |1 4|2 5|3 7|4 6|7 10|9 11|11 12|13 14|14 27|18 15|19 16|20 17|21 19|22 18 93 |2 8|3 7|5 6|6 5|7 4|8 28|9 3|11 2|12 10|13 18|17 11|18 17|20 19|21 15 94 |2 19|3 20|4 13|5 21|12 4|14 8|15 18|16 7|17 6|20 11|21 2|22 14 95 |1 22|2 10|3 9|6 1|7 20|9 2|11 8|13 12|14 13|18 17|19 16|20 15|21 14 96 |1 15|2 16|3 17|5 18|9 22|11 23|13 11|14 13|18 10|19 3|20 2|21 12|22 1 97 |2 3|3 18|4 17|5 4|6 19|9 5|11 6|13 15|14 7|18 1|19 14|20 13|21 21 98 |1 10|2 9|3 8|5 7|6 6|8 19|9 2|10 20|13 12|14 13|18 17|19 16|20 15|21 14 99 |3 3|5 2|6 19|7 20|9 1|11 22|12 17|13 5|17 9|18 6|20 16|21 10 100 |1 20|2 5|3 4|5 21|9 23|11 1|13 8|14 7|18 9|19 10|20 11|21 19|22 17 101 |2 12|4 13|5 15|6 16|7 22|11 17|12 8|13 9|14 5|16 6|17 7|20 2|21 1 102 |1 25|2 26|3 34|5 33|6 32|9 30|11 29|12 22|13 17|14 16|16 24|17 23|18 18|19 19|20 14 103 |1 14|2 15|3 19|4 16|5 20|6 21|13 9|14 10|18 8|19 7|20 2|21 3 104 |1 16|2 10|3 11|4 9|5 12|6 13|13 17|14 7|18 18|19 2|20 19|21 6 105 |1 14|2 15|3 19|4 16|5 20|6 21|13 12|14 11|18 9|19 8|20 7|21 10 106 |3 16|5 14|6 15|7 17|9 23|11 3|12 10|13 20|14 19|17 11|18 12|21 9 107 |2 24|4 25|5 18|6 17|9 16|11 15|12 13|13 12|14 11|16 21|17 14|20 6|21 4 108 |2 13|3 12|5 11|6 10|7 22|9 9|11 8|12 15|13 16|14 18|15 24|16 17|21 19 109 |1 24|2 9|3 10|5 11|6 12|7 25|9 13|11 14|13 4|14 5|18 3|19 2|20 1|21 6|22 34 110 |1 6|2 5|3 4|6 3|13 14|14 15|18 17|19 18|20 19|21 16|22 20 111 |1 15|2 16|3 20|4 17|5 21|6 22|13 12|14 11|18 9|19 8|20 7|21 10 112 |2 17|5 20|6 21|7 22|8 23|9 24|12 12|13 9|17 1|18 14|20 6|21 5 113 |1 21|2 9|3 8|5 7|6 6|9 4|13 13|14 14|18 18|19 17|20 16|21 15 114 |2 17|4 9|5 8|6 26|9 28|12 19|13 5|14 4|15 23|18 6|19 7|20 20|21 21 115 |1 26|2 27|3 36|5 35|6 34|9 32|11 31|12 23|13 18|14 17|16 25|17 24|18 19|19 20|20 14 116 |1 14|2 16|3 17|4 21|5 20|13 6|14 5|15 9|16 8|19 3|20 2 117 |1 6|2 7|3 9|4 8|5 10|13 13|14 25|18 14|19 15|20 16|21 17|22 2 118 |1 5|2 19|3 18|5 17|6 16|9 14|11 13|12 20|13 25|14 24|16 22|17 21 119 |2 13|3 12|5 11|6 10|9 8|11 7|13 15|14 20|18 16|19 17|20 18|21 19 120 |1 20|2 3|3 6|5 5|9 10|11 11|12 2|13 1|14 17|15 23|16 18|19 8 121 |1 20|2 11|3 10|5 2|9 1|11 8|12 12|13 13|14 5|15 23|16 4|19 6 122 |1 20|2 10|3 11|4 9|6 12|9 14|12 1|13 17|14 16|15 22|16 7|18 18 123 |5 15|6 16|7 25|8 17|9 19|10 18|11 20|12 1|14 9|15 23|20 7|21 8 124 |2 10|5 36|6 37|7 38|8 40|9 39|10 41|11 42|12 15|14 8|17 5|20 4|21 7 125 |2 20|3 21|6 18|9 16|11 15|12 24|13 13|14 10|17 9|18 12|19 25|20 11|21 26 126 |2 5|3 15|6 4|9 2|11 1|12 7|13 10|14 9|17 8|18 11|19 12|20 13|21 14 127 |2 9|5 7|6 6|7 3|8 2|9 4|10 1|11 5|12 17|14 19|17 12|20 21|21 20 128 |1 10|2 2|5 4|6 5|9 7|11 8|12 11|14 20|16 14|17 19|19 22|21 26 129 |2 7|4 12|5 23|6 24|9 26|12 19|13 5|14 21|15 29|18 22|19 1|20 2|21 3 130 |1 13|2 14|3 15|5 16|6 17|9 19|10 22|13 8|14 9|18 7|19 6|20 5|21 10 131 |2 9|3 8|5 7|6 6|7 24|9 5|11 4|12 11|13 12|14 20|15 26|16 13|21 21 132 |1 10|2 2|5 4|6 5|8 8|11 9|12 11|13 12|14 18|16 15|17 13|20 20|21 19 133 |5 15|6 16|7 17|9 18|11 19|12 10|13 5|14 6|15 7|16 8|17 9|18 4 134 |5 11|6 12|7 19|9 13|11 21|13 16|14 15|18 17|19 18|20 1|21 2|22 14 135 |3 5|5 9|6 8|7 12|9 7|13 27|14 22|17 11|18 26|19 25|20 24|21 23 136 |1 21|2 19|3 17|5 15|6 20|7 16|9 14|11 13|13 32|16 26|18 36|19 35|20 34|21 33 137 |4 9|6 13|7 23|9 14|11 15|12 11|13 3|14 4|18 20|19 6|20 19|21 5 138 |6 7|8 2|9 4|10 3|11 5|12 13|14 17|17 12|18 21|19 20|21 18 139 |2 8|3 7|5 6|6 5|7 4|8 29|9 3|11 2|18 13|19 12|20 20|21 19 140 |1 15|2 16|3 17|5 18|9 22|11 23|13 11|14 13|18 10|19 3|20 2|21 12|22 1 141 |3 7|5 6|6 5|7 4|9 3|11 21|12 11|13 13|14 12|17 9|18 15|19 14|20 16 142 |2 16|3 17|5 18|6 19|7 22|9 20|11 23|12 14|13 1|14 11|15 9|16 8|21 12 143 |2 30|3 31|5 32|6 33|7 35|9 19|11 18|12 27|13 22|14 23|15 24|16 20|21 25 144 |2 12|3 11|5 10|6 9|9 7|13 15|14 20|18 16|19 17|20 18|21 19 145 |2 20|3 21|5 22|6 23|7 24|9 25|11 26|13 17|14 16|18 3|19 1|20 2|21 5 146 |2 12|3 13|5 14|6 15|7 16|8 17|9 18|11 19|18 7|20 22|21 21 147 |1 7|2 5|3 2|5 4|13 13|14 16|18 14|19 15|20 18|21 17 148 |2 2|3 20|5 3|6 21|9 4|14 5|18 17|19 16|20 1|21 23 149 |7 11|8 18|9 20|10 19|11 21|13 6|14 15|18 13|19 1|20 9|21 14 150 |1 25|2 23|3 22|5 21|9 17|11 1|12 26|13 30|14 31|16 28|17 27 [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 22 +2.65513 -0.000000 -0.000000 +1.000000 -2.536894 +27.80659 -15.26546 +0.00000 2 22 +2.65513 -0.000000 -0.000000 +1.000000 -2.536894 +27.80659 -15.26546 +0.00000 3 22 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