#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/D10308.sdf -osc ./DKCOMBU_PDBLIG_20240403/D10308 #DATE_START Apr 9,2024 2:56:29 #DATE_END Apr 9,2024 2:56:35 #COMP_TIME_PROGRESS 0.213347 seconds #COMP_TIME 6.525763 seconds #QUERY_FILENAME ./SDF_2D/D10308.sdf #QUERY_NAME D10308 #QUERY_FILETYPE S #QUERY_MOLFORMULA C16_N7_O2_S #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 35450 #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]:CCNCNCCCNCCNNCCCNCCCNSOOCC # [ring_for_query]:aaaaaaaaabbbbbcccc # [atom_number_for_query]: 11111111112222222 # :12345678901234567890123456 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :-------------------------- 1 4262 0 0 3/3JW.sdf 1.000 1.000 1.000 26 26 0.000 H17_C16_N7_O2_S CCNCNCCCNCCNNCCCNCCCNSOOCC 2 37650 0 0 U/U8P.sdf 0.650 0.650 0.745 26 40 15.000 H30_C27_N8_O4_S CCNCNCCCNCCNNCCCNCCCNSOOCC 3 41869 0 0 Y/Y5G.sdf 0.650 0.650 0.745 26 40 15.000 H33_C28_N9_O2_S CCNCNCCCNCCNNCCCNCCCNSOOCC 4 41868 0 0 Y/Y5D.sdf 0.634 0.634 0.727 26 41 15.000 H32_C28_N9_O2_F_S CCNCNCCCNCCNNCCCNCCCNSOOCC 5 34175 0 0 R/RG4.sdf 0.633 0.750 0.720 19 23 41.000 H18_C17_N6 CCNCNCCCNCCNNC-C-CCCN----- 6 34093 0 0 R/RXT.sdf 0.633 0.750 0.720 19 23 41.000 H18_C17_N6 CCNCNCCCNCCNNC-C-CCCN----- 7 6015 0 0 4/4LY.sdf 0.619 0.619 0.710 26 42 15.000 H29_C28_N9_O2_F2_S CCNCNCCCNCCNNCCCNCCCNSOOCC 8 668 0 0 0/0NH.sdf 0.531 0.815 0.732 17 23 52.000 H19_C15_N5_O2_S CCNC-CCCN-C--C-CNC---SOOC- 9 37534 0 0 U/UWM.sdf 0.528 0.719 0.675 19 29 38.000 H17_C20_N9 C--CNCCCNCCNNCCC-CCCN---C- 10 35649 0 0 S/S1O.sdf 0.500 0.714 0.682 16 22 75.000 H17_C14_N7_O CCNCNCCCN-CN-CC-NC-----O-- 11 39922 0 0 W/WX4.sdf 0.500 0.714 0.682 16 22 75.000 H17_C14_N7_O CCNCNCCCN-CN-CC-NC-----O-- 12 8938 0 0 7/7A6.sdf 0.455 0.846 0.672 15 22 76.000 H21_C14_N5_O2_S CCNCNC---CCN-CC--C---S--CC 13 35670 0 0 S/SUU.sdf 0.455 0.778 0.669 15 22 16.000 H13_C16_N5_O CCNCNCCCNCC--C----CCN----- 14 19192 0 0 F/FHX.sdf 0.441 0.885 0.757 15 23 18.000 H18_C16_N6_O CCNCNCCCN-C--C---CCCN----- 15 27688 0 0 M/MI1.sdf 0.441 0.750 0.674 15 23 37.000 H20_C16_N6_O CCNCNCCCN-CN-C----CCN----- 16 39934 0 0 W/WYY.sdf 0.438 0.769 0.692 14 20 38.000 H18_C14_N4_O2 CCNCNCCCN-C--CC-------OO-- 17 39914 0 0 W/WVG.sdf 0.438 0.769 0.692 14 20 38.000 H18_C14_N4_O2 CCNCNCCCN-C--CC-------OO-- 18 13894 0 0 B/B7K.sdf 0.436 0.806 0.710 17 30 75.000 H23_C21_N7_O2 CCNCNC---CCNNC-CNC-----OCC 19 1788 0 0 1/1J6.sdf 0.429 0.786 0.695 15 24 57.000 H21_C18_N5_O CCNC-CCCN-C---CC-CCCN----- 20 37649 0 0 U/U8J.sdf 0.421 0.688 0.669 16 28 38.000 H21_C20_N7_O CCNCNCCCNCCNNC----CC------ 21 9271 0 0 7/7KV.sdf 0.412 0.778 0.723 14 22 24.000 H21_C16_N5_O CCNCNCCCN-C--C---CCC------ 22 23393 0 0 I/IQR.sdf 0.412 0.778 0.685 14 22 83.000 H16_C17_N4_O CCNCNC---CC-NCC--C------CC 23 30292 0 0 O/OS2.sdf 0.412 0.778 0.674 14 22 60.000 H19_C15_N5_O_S CCNCNC---C-N-CC--C---S--CC 24 23605 0 0 J/J3N.sdf 0.410 0.719 0.693 16 29 58.000 H22_C20_N8_O CC---CCCNC-NNCC-NC-----OCC 25 679 0 0 0/0NU.sdf 0.400 0.815 0.748 14 23 38.000 H16_C16_N6_O CCNC-CCCN-CN-C----CCN----- 26 1787 0 0 1/1J5.sdf 0.400 0.750 0.695 14 23 55.000 H19_C17_N5_O CCNC-CCCN-C--C-C-C-CN----- 27 7918 0 0 6/6HJ.sdf 0.400 0.750 0.682 16 30 82.000 H23_C22_N7_O CCNC--CC-CCN-CC-NC-----OCC 28 8463 0 0 6/6Y8.sdf 0.400 0.750 0.693 16 30 78.000 H22_C20_N5_O3_F_S --N-NCCC-CCNNCC--C---SOOC- 29 13899 0 0 B/B7Q.sdf 0.400 0.806 0.705 16 30 74.000 H22_C20_N7_O2_CL CCNCNC---CCNNC-CNC-----OC- 30 14262 0 0 B/BIG.sdf 0.400 0.750 0.678 14 23 60.000 H25_C16_N5_O_S CCNCNC---C-N-CC--C---S--CC 31 15067 0 0 C/C5I.sdf 0.400 0.885 0.754 14 23 38.000 H15_C15_N7_O CCNC-CCCN-CN-C----CCN----- 32 21274 0 0 H/H6J.sdf 0.400 0.750 0.695 16 30 62.000 H24_C19_N6_O4_S -CN-NCCC--CN--C-NC---SOOCC 33 23522 0 0 J/J0E.sdf 0.395 0.767 0.719 15 27 70.000 H22_C19_N6_O2 CC---CCC-CCN-CC-NC-----OCC 34 23600 0 0 J/J3H.sdf 0.394 0.769 0.709 13 20 42.000 H18_C13_N6_O ----NC---CCNNCC-NC-----OCC 35 20482 0 0 G/GMD.sdf 0.389 0.786 0.683 14 24 61.000 H25_C16_N5_O2_S CCNCNC---C-N-CC--C---S--CC 36 30293 0 0 O/OS3.sdf 0.389 0.724 0.674 14 24 61.000 H23_C17_N5_O_S CCNCNC---C-N-CC--C---S--CC 37 678 0 0 0/0NT.sdf 0.385 0.742 0.676 15 28 56.000 H28_C21_N6_O CCNC-CCCN-C--C-CNC-----O-C 38 40678 0 0 X/XM1.sdf 0.385 0.742 0.688 15 28 30.000 H23_C20_N6_O_CL CCNCNCCCN-CN-C----CCN----- 39 23520 0 0 J/J0B.sdf 0.382 0.741 0.683 13 21 51.000 H17_C13_N6_O_I ----NC---CCNNCC-NC-----OCC 40 29492 0 0 N/N8L.sdf 0.382 0.808 0.710 13 21 75.000 H20_C16_N4_O C---NCCCNCCN-CC--C-C------ 41 39925 0 0 W/WXD.sdf 0.382 0.808 0.673 13 21 43.000 H20_C14_N4_O2_S CCNCNCCCN-C--CC----C------ 42 39924 0 0 W/WXA.sdf 0.382 0.808 0.673 13 21 43.000 H20_C14_N4_O2_S CCNCNCCCN-C--CC----C------ 43 1353 0 0 1/15T.sdf 0.378 0.759 0.699 14 25 53.000 H23_C19_N5_O CCNC-CCCN-C--C-C-C------CC 44 2886 0 0 2/2EL.sdf 0.378 0.759 0.672 14 25 61.000 H25_C16_N5_O3_S CCNCNC---C-N-CC--C---S--CC 45 32953 0 0 Q/QIO.sdf 0.378 0.645 0.669 14 25 76.000 H17_C17_N4_O3_F CCNCNCCCN-C---C--CCC------ 46 32989 0 0 Q/QT6.sdf 0.378 0.700 0.694 14 25 68.000 H19_C18_N4_O2_F CCNCNCCCN-C--CC-------OO-- 47 1973 0 0 1/1P5.sdf 0.375 0.774 0.687 15 29 67.000 H26_C20_N8_O CCNCNC-CNCCNNCC--C-------- 48 21333 0 0 H/H8Z.sdf 0.371 0.778 0.698 13 22 54.000 H16_C15_N6_O ----NC---CCNNCC-NC-----OCC 49 12097 0 0 9/92W.sdf 0.368 0.793 0.681 14 26 59.000 H24_C18_N4_O3_S CCNC-CC--C-N--C-NCC----OC- 50 21433 0 0 H/HCE.sdf 0.368 0.733 0.679 14 26 62.000 H24_C16_N6_O3_S CCNCNC---C-N-CC--C---S--CC 51 27822 0 0 M/MMD.sdf 0.368 0.793 0.678 14 26 75.000 H19_C15_N7_O3_S CCNCNCCCNCCN-CC----------- 52 571 0 0 0/0KO.sdf 0.364 0.765 0.708 16 34 56.000 H27_C21_N9_O3_S CCN--C-CNC-N-C-CNC---SOOC- 53 8859 0 0 7/77X.sdf 0.364 0.731 0.678 12 19 48.000 H17_C15_N3_O CC--NCCC-CCN-C----CC------ 54 9965 0 0 8/862.sdf 0.364 0.714 0.671 16 34 84.000 H25_C23_N9_O2 CCNC-C-CNCCNN-CC-C------CC 55 3810 0 0 3/35X.sdf 0.361 0.750 0.677 13 23 39.000 H16_C17_N6 CCN--C-CNCCNNC----CC------ 56 25406 0 0 K/KS5.sdf 0.361 0.750 0.701 13 23 61.000 H16_C17_N6 CCN--CCC-CCN----NCCC------ 57 34291 0 0 R/RC3.sdf 0.361 0.690 0.676 13 23 46.000 H16_C16_N4_O3 CCNCNCCCN-C--C----CC------ 58 34290 0 0 R/RBO.sdf 0.361 0.690 0.676 13 23 46.000 H16_C16_N4_O3 CCNCNCCCN-C--C----CC------ 59 32538 0 0 Q/QMV.sdf 0.359 0.710 0.689 14 27 57.000 H12_C18_N6_O_F_CL C--CNCCC-CCN---CNC-CN----- 60 4974 0 0 4/43P.sdf 0.353 0.769 0.678 12 20 53.000 H14_C14_N4_O2 CC--NCC-NCC---C--CCC------ 61 7460 0 0 6/63E.sdf 0.353 0.769 0.693 12 20 70.000 H17_C15_N5 CCNCNC---CC-NCC--C-------- 62 6358 0 0 5/57X.sdf 0.351 0.724 0.690 13 24 57.000 H15_C17_N5_O_S CCN-NCCC-C--NCCC-C-------- 63 38020 0 0 U/U30.sdf 0.349 0.706 0.681 15 32 66.000 H22_C23_N8_O CCNCNC-C-CCNN---NC------CC 64 1311 0 0 1/14K.sdf 0.348 0.722 0.687 16 36 52.000 H28_C22_N9_O3_F_S CCN--C-CNC-N-C-CNC---SOOC- 65 37710 0 0 U/UYG.sdf 0.343 0.808 0.682 12 21 56.000 H19_C16_N3_O2 CCNC--CC-CCN--C---CC------ 66 1542 0 0 1/1B6.sdf 0.342 0.759 0.693 13 25 48.000 H22_C18_N6_O C--CNCCC-C--NCC--C------CC 67 34289 0 0 R/RBB.sdf 0.342 0.759 0.679 13 25 46.000 H20_C18_N4_O3 CCNCNCCCN-C--C----CC------ 68 34304 0 0 R/RIK.sdf 0.342 0.700 0.673 13 25 42.000 H17_C17_N4_O3_F CCNCNCCCN-C--C----CC------ 69 21272 0 0 H/H6G.sdf 0.341 0.719 0.675 14 29 73.000 H24_C20_N6_O3 -CN-NCCC--CN--C-NC-----OCC 70 26130 0 0 L/L90.sdf 0.341 0.774 0.696 14 29 56.000 H21_C20_N7_O2 CC-C-CC-NCCN--CC-C-----OC- 71 1541 0 0 1/1B5.sdf 0.333 0.733 0.681 13 26 46.000 H17_C18_N6_O_CL CC--NCCC-C--NCC--C------CC 72 16657 0 0 D/DF9.sdf 0.333 0.733 0.670 13 26 58.000 H23_C19_N5_O_S CCNCNC---C-N-CC--C---S--C- 73 23050 0 0 I/IO8.sdf 0.333 0.778 0.687 12 22 53.000 H14_C15_N4_O3 C----CCC-C---CC--C-CN-OO-- 74 26249 0 0 L/LCW.sdf 0.333 0.778 0.670 12 22 64.000 H14_C15_N6_O -CNCN---NCC--CC---CCN----- 75 38554 0 0 V/VSP.sdf 0.333 0.793 0.675 13 26 39.000 H22_C17_N6_O2_S CCNCNC--------C--C---SOOCC 76 41901 0 0 Y/YD8.sdf 0.333 0.733 0.677 13 26 70.000 H25_C20_N5_O -C---CCCN-CN-CC-NC------CC 77 8469 0 0 6/6YE.sdf 0.325 0.828 0.688 13 27 71.000 H19_C16_N9_O2 -C-CNC-CNC---CC-NC-CN----- 78 19164 0 0 F/FH3.sdf 0.325 0.767 0.712 13 27 72.000 H22_C18_N7_O_CL CC--NCC-N-CN-CC--C------CC 79 29402 0 0 N/NZU.sdf 0.325 0.893 0.684 13 27 59.000 H19_C17_N7_O2_S C-NC-CCC--C--C----C--SOOC- 80 7412 0 0 6/61Y.sdf 0.324 0.750 0.679 12 23 52.000 H15_C16_N7 CCNCNC---CC--CCC-C-------- 81 17178 0 0 D/DUK.sdf 0.324 0.815 0.702 12 23 65.000 H12_C14_N5_O2_S_CL CC--N-CC-CC-NC----CCN----- 82 38770 0 0 V/VSY.sdf 0.324 0.750 0.693 12 23 54.000 H16_C16_N6_O CCNCNC----C--C---C-----OCC 83 16140 0 0 C/CI0.sdf 0.317 0.742 0.698 13 28 60.000 H31_C21_N5_O2 CCNC--CC-CC--C--N-CC-----C 84 17876 0 0 E/EFV.sdf 0.317 0.742 0.680 13 28 60.000 H16_C19_N6_O3 C-----CCNCCN-CCC-C------CC 85 24575 0 0 J/JRX.sdf 0.317 0.688 0.683 13 28 49.000 H24_C21_N4_O2_S C---NCCC--CN---CNC---SOO-- 86 42037 0 0 Y/YT0.sdf 0.317 0.742 0.677 13 28 50.000 H26_C19_N8_S CCNCNC----C----C-CCCN----C 87 1609 0 0 1/1D1.sdf 0.316 0.724 0.677 12 24 64.000 H23_C18_N5_O CC----CCN-CN-CC--CCC------ 88 34613 0 0 S/S1Z.sdf 0.316 0.786 0.689 12 24 37.000 H18_C17_N6_O CC---CC-NCCN-----C-----OCC 89 35411 0 0 S/SWG.sdf 0.316 0.724 0.677 12 24 48.000 H16_C16_N4_O4 CC---CCC--CN--C---CC--OO-- 90 21276 0 0 H/H6M.sdf 0.310 0.719 0.673 13 29 72.000 H24_C19_N6_O4 -CN-NCCC--CN--C-NC-----OC- 91 39694 0 0 W/WXV.sdf 0.310 0.774 0.677 13 29 39.000 H23_C18_N7_O3_S CC--NCCC-------CNC---SOOC- 92 41748 0 0 Y/Y5Y.sdf 0.310 0.719 0.684 13 29 79.000 H24_C20_N8_O -C--NCCCNCCN--C--C-C-----C 93 4237 0 0 3/3J7.sdf 0.308 0.759 0.672 12 25 61.000 H19_C18_N7 CC---CC-NCCN--C--C------CC 94 5333 0 0 4/4EH.sdf 0.308 0.821 0.671 12 25 52.000 H19_C16_N7_O_S CCNCNC---C-N-CC--C-C------ 95 11305 0 0 9/985.sdf 0.308 0.759 0.686 12 25 74.000 H22_C19_N4_O2 C--C--CCNC--NCC--C------CC 96 13721 0 0 B/B2H.sdf 0.308 0.700 0.675 12 25 66.000 H20_C17_N4_O4 C---NCC--CC---C--C-CN-OO-- 97 15823 0 0 C/CRF.sdf 0.308 0.700 0.675 12 25 66.000 H18_C17_N4_O4 C---NCC--CC---C--C-CN-OO-- 98 29364 0 0 N/NYC.sdf 0.308 0.700 0.675 12 25 66.000 H18_C17_N4_O4 C---NCC--CC---C--C-CN-OO-- 99 36873 0 0 T/TUK.sdf 0.308 0.759 0.691 12 25 72.000 H22_C18_N4_O2_S CCN--CCC--CN--C---C--S--C- 100 30295 0 0 O/OS5.sdf 0.304 0.714 0.708 14 34 62.000 H30_C24_N8_O_S CCNCNC---C-N-CC--C---S--CC 101 5976 0 0 4/4YW.sdf 0.302 0.806 0.698 13 30 48.000 H27_C20_N7_O2_S -C---C-CN-CN-C-C-C---SOOC- 102 7468 0 0 6/63N.sdf 0.302 0.750 0.698 13 30 58.000 H20_C19_N8_O2_S -C---C-CNC--NCC-NC---SOO-- 103 20871 0 0 G/GYW.sdf 0.302 0.750 0.689 13 30 80.000 H19_C20_N7_O3 -C-CNC-CNC--NCC--C-CN----- 104 33356 0 0 R/R0P.sdf 0.302 0.750 0.702 13 30 66.000 H23_C21_N5_O3_S C--CNCCCN-CN---------SOOC- 105 7211 0 0 5/5ZA.sdf 0.300 0.677 0.670 12 26 66.000 H19_C17_N5_O4 ----NCCC-CC---C--C-CN-OO-- 106 19166 0 0 F/FH5.sdf 0.300 0.793 0.718 12 26 58.000 H20_C17_N7_O_CL CC--NCC-N-CN--C--C-----O-C 107 26112 0 0 L/L87.sdf 0.300 0.793 0.692 12 26 53.000 H21_C19_N5_O2 C----CCC-CCN--CC-C-----OC- 108 17275 0 0 D/DXO.sdf 0.297 0.778 0.672 11 22 61.000 H21_C16_N5_S -CNCNC-CNCC--CC----------- 109 35518 0 0 S/S7Y.sdf 0.297 0.714 0.682 11 22 58.000 H18_C17_N4_O C----CCC-CCN-C--NC------C- 110 7362 0 0 6/60B.sdf 0.295 0.781 0.690 13 31 58.000 H22_C20_N8_O2_S -C---C-CNC--NCC-NC---SOO-- 111 4963 0 0 4/43D.sdf 0.293 0.767 0.692 12 27 56.000 H18_C19_N8 CC--NCC-NCC----C-C-CN----- 112 6395 0 0 5/591.sdf 0.293 0.767 0.695 12 27 51.000 H19_C19_N7_O CC--NCCC-CCNNC----C------- 113 12076 0 0 9/9ZV.sdf 0.293 0.710 0.673 12 27 74.000 H16_C20_N4_O3 CCNCNCCC--C---CC-C-------- 114 16388 0 0 D/D79.sdf 0.293 0.767 0.677 12 27 51.000 H16_C18_N8_O CCN-NCCC--C---C-N-C------C 115 27300 0 0 M/M5D.sdf 0.293 0.828 0.721 12 27 40.000 H23_C19_N7_O CC---CC-N--N-C-CNC-----O-C 116 2435 0 0 2/21E.sdf 0.289 0.750 0.673 11 23 61.000 H19_C17_N5_O C----CCC-CC---C-NC--N---C- 117 30944 0 0 P/P2X.sdf 0.289 0.815 0.704 11 23 62.000 H16_C16_N6_O CC---CCC-C-NNCC----C------ 118 6719 0 0 5/5J9.sdf 0.289 0.657 0.676 13 32 65.000 H19_C17_N11_O4 CCNCNC----C--CC-NCC-----C- 119 13262 0 0 A/ATW.sdf 0.286 0.742 0.670 12 28 51.000 H20_C20_N6_O2 -C-CN-CC--CNN-C--C------CC 120 13906 0 0 B/B7Z.sdf 0.286 0.800 0.679 12 28 32.000 H23_C19_N7_O2 CCNCNCC--C--N-C---CC------ 121 15300 0 0 C/CCK.sdf 0.286 0.742 0.670 12 28 51.000 H20_C20_N6_O2 -C-CN-CC--CNN-C--C------CC 122 38161 0 0 U/UXL.sdf 0.286 0.800 0.700 12 28 69.000 H26_C20_N6_O2 -C---CCC-C-N--CC-C-----OCC 123 3598 0 0 2/2GI.sdf 0.283 0.686 0.676 13 33 69.000 H27_C23_N9_O CCNCNCCC--CN-C----CC------ 124 6236 0 0 5/546.sdf 0.282 0.724 0.674 11 24 63.000 H17_C18_N5_O CC--NC-CN-C--C-C-C-C------ 125 7068 0 0 5/5U4.sdf 0.282 0.724 0.686 11 24 51.000 H16_C17_N6_O ----NCCCNCCN--CC-C-------- 126 12038 0 0 9/9YG.sdf 0.282 0.786 0.689 11 24 47.000 H20_C18_N6 CCN--CCC---NNCC----C------ 127 23735 0 0 J/J9D.sdf 0.282 0.724 0.671 11 24 48.000 H15_C16_N7_O CCNCNC----C-NC----CC------ 128 5989 0 0 4/4ZB.sdf 0.279 0.774 0.681 12 29 60.000 H26_C20_N8_O -CN---CCNCC----CNCCC------ 129 35142 0 0 S/SMY.sdf 0.273 0.697 0.680 12 30 39.000 H26_C22_N6_O_S CCNCNCC---C--C----CCN----- 130 40218 0 0 W/WXL.sdf 0.273 0.750 0.673 12 30 61.000 H19_C18_N6_O4_P_CL CC---CCC-C-N--C--C--N---CC 131 12602 0 0 A/AAI.sdf 0.270 0.808 0.672 10 21 39.000 H22_C16_N4_O C----CCC--C----CNC------CC 132 3202 0 0 2/2OQ.sdf 0.268 0.733 0.674 11 26 63.000 H20_C19_N6_O -CN--CC-NCC---CC-CC------- 133 5701 0 0 4/4PX.sdf 0.268 0.733 0.669 11 26 70.000 H18_C19_N4_O3 CC--N-CC-CC--C---CCC------ 134 5582 0 0 4/4M9.sdf 0.268 0.677 0.673 11 26 38.000 H17_C18_N5_O3 CCN--CCC--C-N-----CC----C- 135 23769 0 0 J/JAR.sdf 0.268 0.733 0.689 11 26 46.000 H25_C20_N5_O CC--NCCCN-CNN------C------ 136 38661 0 0 V/VMA.sdf 0.268 0.733 0.678 11 26 89.000 H17_C19_N5_O_S CCNCNCC-N-C--CC----------- 137 1842 0 0 1/1L6.sdf 0.267 0.727 0.671 12 31 58.000 H28_C23_N6_O2 -C---CCCN-C--CC-NC-----O-C 138 39489 0 0 W/WF8.sdf 0.263 0.778 0.675 10 22 47.000 H16_C15_N6_O CCN--C-CNCC----C-C-------- 139 937 0 0 0/0WL.sdf 0.262 0.656 0.673 11 27 46.000 H23_C19_N7_O -C-CNC---CCN----NCC----O-- 140 12112 0 0 9/95O.sdf 0.262 0.710 0.671 11 27 61.000 H18_C19_N6_O2 CCNC--CC--CN--C--C-C------ 141 1093 0 0 0/05D.sdf 0.256 0.750 0.694 10 23 46.000 H23_C17_N5_O C--CNC---C---C-C-C-----O-C 142 6860 0 0 5/5NO.sdf 0.256 0.742 0.677 11 28 54.000 H23_C21_N5_O2 C----CCCN-CN--CC-C-C------ 143 22334 0 0 H/HVI.sdf 0.256 0.742 0.676 11 28 56.000 H16_C18_N8_O_S CC---C-CNCCNN----C--N----- 144 40406 0 0 X/X1A.sdf 0.256 0.742 0.671 11 28 34.000 H22_C18_N8_O_S -CNC-C-CN-C--C-C-CC------- 145 6867 0 0 5/5NV.sdf 0.250 0.897 0.676 11 29 63.000 H17_C17_N8_O2_S_CL --NCNC----CN--CC-C-C---O-- 146 17398 0 0 D/DYQ.sdf 0.250 0.719 0.676 11 29 47.000 H17_C21_N5_O3 CCN-N-CC-CC--C---------O-C 147 24502 0 0 J/JCR.sdf 0.244 0.750 0.669 11 30 53.000 H20_C22_N6_O2 -C--NCCC--CN--CC-C-----O-- 148 34847 0 0 S/SC3.sdf 0.238 0.793 0.688 10 26 64.000 H23_C18_N6_O2 C----CCC--CN--C-NC-----O-- 149 21057 0 0 G/GJC.sdf 0.234 0.758 0.675 11 32 73.000 H28_C21_N8_O2_S -C----CCNC--NC--NC------CC 150 16391 0 0 D/D7C.sdf 0.233 0.767 0.679 10 27 43.000 H19_C19_N7_O C----CCC--CN-C--N-C------C [ATOM_MATCHING] 1 |1 2|2 3|3 4|4 23|5 5|6 1|7 24|8 25|9 26|10 22|11 19|12 18|13 20|14 21|15 14|16 12|17 11|18 13|19 15|20 16|21 17|22 8|23 9|24 10|25 7|26 6 2 |1 22|2 21|3 32|4 9|5 30|6 3|7 23|8 24|9 33|10 2|11 1|12 29|13 34|14 25|15 7|16 6|17 28|18 8|19 26|20 27|21 35|22 40|23 36|24 39|25 5|26 4 3 |1 2|2 4|3 33|4 16|5 36|6 14|7 15|8 3|9 32|10 13|11 1|12 31|13 37|14 25|15 10|16 9|17 29|18 26|19 11|20 12|21 30|22 40|23 38|24 39|25 27|26 28 4 |1 2|2 4|3 34|4 16|5 37|6 14|7 15|8 3|9 33|10 13|11 1|12 32|13 38|14 25|15 10|16 9|17 30|18 26|19 11|20 12|21 31|22 41|23 39|24 40|25 27|26 28 5 |1 16|2 15|3 22|4 14|5 21|6 13|7 2|8 3|9 23|10 1|11 17|12 19|13 20|14 12|16 8|18 11|19 5|20 4|21 18 6 |1 20|2 19|3 18|4 17|5 16|6 15|7 21|8 22|9 23|10 14|11 11|12 10|13 12|14 13|16 1|18 4|19 7|20 8|21 9 7 |1 2|2 14|3 35|4 16|5 38|6 13|7 3|8 15|9 34|10 12|11 1|12 33|13 39|14 25|15 9|16 8|17 31|18 26|19 10|20 11|21 32|22 42|23 40|24 41|25 27|26 28 8 |1 17|2 21|3 22|4 23|6 16|7 18|8 19|9 20|11 2|14 13|16 4|17 5|18 6|22 8|23 9|24 10|25 11 9 |1 4|4 18|5 1|6 5|7 20|8 6|9 10|10 21|11 22|12 23|13 24|14 7|15 25|16 26|18 27|19 13|20 8|21 29|25 11 10 |1 9|2 12|3 18|4 13|5 19|6 8|7 10|8 11|9 17|11 4|12 15|14 6|15 3|17 21|18 2|24 22 11 |1 6|2 15|3 20|4 14|5 19|6 13|7 5|8 4|9 21|11 10|12 16|14 1|15 9|17 18|18 8|24 22 12 |1 13|2 19|3 18|4 17|5 16|6 12|10 11|11 9|12 10|14 15|15 3|18 2|22 5|25 6|26 21 13 |1 7|2 5|3 20|4 4|5 19|6 15|7 6|8 16|9 21|10 3|11 14|14 2|19 9|20 10|21 17 14 |1 6|2 7|3 19|4 10|5 22|6 5|7 9|8 8|9 18|11 11|14 13|18 2|19 15|20 16|21 20 15 |1 16|2 20|3 21|4 22|5 23|6 15|7 17|8 18|9 19|11 2|12 6|14 5|19 9|20 10|21 11 16 |1 1|2 12|3 17|4 11|5 16|6 10|7 14|8 13|9 18|11 9|14 8|15 6|23 19|24 20 17 |1 1|2 12|3 17|4 11|5 16|6 10|7 14|8 13|9 18|11 9|14 8|15 6|23 19|24 20 18 |1 19|2 2|3 1|4 4|5 24|6 23|10 5|11 6|12 27|13 29|14 16|16 9|17 28|18 13|24 30|25 11|26 12 19 |1 12|2 11|3 10|4 9|6 6|7 13|8 14|9 15|11 16|15 19|16 18|18 20|19 22|20 23|21 24 20 |1 4|2 3|3 23|4 2|5 27|6 14|7 5|8 6|9 24|10 15|11 16|12 25|13 26|14 20|19 18|20 19 21 |1 14|2 2|3 3|4 12|5 11|6 13|7 5|8 15|9 1|11 17|14 8|18 19|19 20|20 22 22 |1 22|2 21|3 1|4 19|5 3|6 18|10 15|11 12|13 17|14 16|15 14|18 6|25 8|26 9 23 |1 18|2 19|3 21|4 22|5 15|6 14|10 13|12 4|14 16|15 5|18 6|22 8|25 9|26 10 24 |1 14|2 3|6 13|7 5|8 6|9 29|10 18|12 24|13 25|14 17|15 19|17 27|18 11|24 9|25 12|26 2 25 |1 14|2 21|3 20|4 19|6 13|7 15|8 23|9 22|11 10|12 6|14 9|19 3|20 2|21 1 26 |1 12|2 11|3 10|4 9|6 6|7 13|8 14|9 15|11 16|14 4|16 18|18 20|20 22|21 23 27 |1 22|2 27|3 28|4 30|7 23|8 24|10 2|11 1|12 16|14 3|15 15|17 10|18 11|24 9|25 7|26 6 28 |3 12|5 13|6 18|7 7|8 8|10 3|11 2|12 20|13 21|14 19|15 22|18 26|22 27|23 28|24 29|25 30 29 |1 18|2 2|3 1|4 4|5 23|6 22|10 5|11 6|12 26|13 28|14 14|16 9|17 27|18 12|24 29|25 11 30 |1 2|2 19|3 23|4 1|5 21|6 3|10 22|12 15|14 4|15 14|18 7|22 9|25 10|26 11 31 |1 5|2 4|3 9|4 8|6 6|7 1|8 2|9 3|11 18|12 17|14 14|19 21|20 22|21 23 32 |2 7|3 24|5 25|6 17|7 18|8 6|11 13|12 21|15 4|17 22|18 3|22 30|23 28|24 29|25 2|26 16 33 |1 9|2 10|6 8|7 14|8 13|10 19|11 21|12 1|14 17|15 3|17 2|18 20|24 18|25 7|26 24 34 |5 4|6 3|10 2|11 1|12 17|13 18|14 10|15 11|17 20|18 15|24 6|25 8|26 9 35 |1 18|2 23|3 22|4 21|5 20|6 19|10 15|12 13|14 16|15 9|18 8|22 6|25 5|26 4 36 |1 6|2 2|3 3|4 4|5 5|6 7|10 10|12 12|14 9|15 16|18 17|22 19|25 20|26 21 37 |1 22|2 26|3 27|4 28|6 21|7 23|8 24|9 25|11 14|14 18|16 12|17 11|18 16|24 10|26 2 38 |1 3|2 8|3 11|4 10|5 9|6 1|7 4|8 5|9 7|11 14|12 15|14 17|19 20|20 22|21 6 39 |5 10|6 5|10 13|11 2|12 7|13 20|14 14|15 3|17 21|18 17|24 12|25 9|26 1 40 |1 19|5 18|6 3|7 11|8 21|9 20|10 4|11 5|12 16|14 2|15 8|18 7|20 10 41 |1 5|2 10|3 16|4 11|5 17|6 1|7 8|8 9|9 15|11 14|14 12|15 13|20 4 42 |1 12|2 11|3 18|4 14|5 17|6 13|7 9|8 10|9 15|11 6|14 1|15 3|20 5 43 |1 12|2 11|3 10|4 9|6 6|7 13|8 14|9 15|11 16|14 4|16 18|18 20|25 23|26 24 44 |1 19|2 24|3 23|4 22|5 21|6 20|10 16|12 14|14 17|15 10|18 9|22 7|25 6|26 5 45 |1 7|2 15|3 21|4 16|5 22|6 8|7 6|8 5|9 20|11 14|15 11|18 12|19 9|20 10 46 |1 7|2 9|3 22|4 17|5 23|6 8|7 6|8 5|9 21|11 18|14 16|15 14|23 24|24 25 47 |1 20|2 7|3 23|4 22|5 21|6 8|8 17|9 18|10 9|11 10|12 26|13 27|14 28|15 12|18 25 48 |5 1|6 4|10 3|11 5|12 19|13 20|14 6|15 9|17 21|18 13|24 22|25 15|26 16 49 |1 12|2 3|3 2|4 15|6 13|7 11|10 8|12 20|15 7|17 21|18 18|19 19|24 24|25 6 50 |1 20|2 25|3 24|4 23|5 22|6 21|10 17|12 15|14 18|15 11|18 10|22 8|25 7|26 6 51 |1 18|2 10|3 9|4 7|5 8|6 19|7 17|8 16|9 11|10 20|11 21|12 22|14 26|15 23 52 |1 26|2 27|3 28|6 25|8 30|9 29|10 13|12 15|14 12|16 17|17 20|18 19|22 21|23 23|24 24|25 22 53 |1 14|2 15|5 12|6 13|7 19|8 18|10 9|11 8|12 5|14 10|19 2|20 1 54 |1 15|2 4|3 27|4 10|6 20|8 2|9 26|10 21|11 22|12 30|13 31|15 23|16 7|18 24|25 8|26 9 55 |1 17|2 5|3 16|6 15|8 6|9 20|10 2|11 1|12 13|13 14|14 3|19 11|20 10 56 |1 16|2 21|3 20|6 15|7 17|8 18|10 14|11 13|12 5|17 7|18 6|19 2|20 3 57 |1 6|2 13|3 19|4 14|5 20|6 5|7 7|8 8|9 18|11 4|14 15|19 2|20 1 58 |1 14|2 2|3 19|4 1|5 20|6 13|7 15|8 7|9 18|11 12|14 8|19 10|20 9 59 |1 21|4 2|5 23|6 20|7 9|8 10|10 19|11 18|12 17|16 11|17 27|18 26|20 14|21 13 60 |1 15|2 16|5 12|6 11|7 14|9 20|10 10|11 2|15 6|18 4|19 7|20 8 61 |1 6|2 7|3 16|4 8|5 17|6 5|10 4|11 13|13 15|14 3|15 2|18 1 62 |1 3|2 4|3 11|5 16|6 6|7 2|8 1|10 7|13 17|14 8|15 19|16 20|18 24 63 |1 24|2 4|3 1|4 5|5 2|6 6|8 12|10 7|11 27|12 29|13 31|17 30|18 19|25 22|26 23 64 |1 28|2 29|3 30|6 27|8 32|9 31|10 14|12 17|14 13|16 19|17 22|18 21|22 23|23 25|24 26|25 24 65 |1 15|2 14|3 5|4 13|7 16|8 17|10 8|11 6|12 20|15 2|19 3|20 9 66 |1 20|4 18|5 17|6 10|7 25|8 24|10 3|13 1|14 2|15 5|18 7|25 14|26 21 67 |1 12|2 3|3 21|4 2|5 22|6 11|7 13|8 14|9 20|11 1|14 10|19 16|20 17 68 |1 15|2 1|3 21|4 8|5 22|6 14|7 7|8 6|9 20|11 13|14 16|19 11|20 10 69 |2 20|3 25|5 26|6 5|7 6|8 19|11 13|12 22|15 4|17 23|18 17|24 29|25 16|26 3 70 |1 21|2 25|4 27|6 20|7 22|9 24|10 7|11 6|12 5|15 4|16 15|18 2|24 19|25 17 71 |1 18|2 17|5 15|6 10|7 22|8 21|10 2|13 6|14 1|15 4|18 7|25 14|26 26 72 |1 6|2 2|3 3|4 4|5 5|6 7|10 10|12 12|14 9|15 16|18 17|22 19|25 20 73 |1 10|6 5|7 9|8 8|10 13|14 12|15 15|18 3|20 20|21 21|23 19|24 22 74 |2 2|3 17|4 3|5 20|9 16|10 4|11 5|14 11|15 7|19 8|20 9|21 19 75 |1 11|2 9|3 19|4 18|5 13|6 14|15 2|18 15|22 21|23 6|24 26|25 3|26 24 76 |2 2|6 18|7 19|8 20|9 21|11 9|12 23|14 16|15 5|17 24|18 6|25 12|26 13 77 |2 10|4 12|5 7|6 8|8 18|9 13|10 4|14 5|15 19|17 22|18 23|20 24|21 25 78 |1 8|2 13|5 15|6 7|7 9|9 12|11 17|12 18|14 5|15 19|18 20|25 23|26 24 79 |1 11|3 18|4 17|6 9|7 12|8 13|11 7|14 3|19 21|22 24|23 25|24 26|25 27 80 |1 9|2 8|3 21|4 7|5 20|6 6|10 5|11 18|14 4|15 1|16 2|18 12 81 |1 17|2 18|5 11|7 19|8 20|10 13|11 9|13 16|14 14|19 4|20 2|21 3 82 |1 17|2 16|3 19|4 11|5 22|6 3|11 4|14 6|18 18|24 23|25 14|26 10 83 |1 8|2 10|3 25|4 18|7 15|8 16|10 23|11 5|14 7|17 1|19 22|20 3|26 19 84 |1 11|7 4|8 5|9 8|10 15|11 17|12 18|14 14|15 21|16 25|18 22|25 26|26 27 85 |1 18|5 16|6 22|7 10|8 28|11 14|12 17|16 4|17 15|18 21|22 13|23 19|24 20 86 |1 7|2 6|3 17|4 5|5 26|6 10|11 21|16 15|18 20|19 13|20 14|21 23|26 18 87 |1 21|2 20|7 22|8 23|9 24|11 17|12 11|14 6|15 8|18 2|19 9|20 10 88 |1 20|2 22|6 19|7 21|9 9|10 18|11 5|12 13|18 10|24 14|25 6|26 15 89 |1 1|2 6|6 9|7 2|8 3|11 11|12 12|15 20|19 21|20 23|23 18|24 19 90 |2 19|3 24|5 25|6 14|7 16|8 17|11 6|12 21|15 13|17 22|18 12|24 29|25 11 91 |1 11|2 16|5 13|6 12|7 1|8 2|16 21|17 22|18 23|22 25|23 27|24 28|25 26 92 |2 26|5 27|6 21|7 10|8 11|9 23|10 20|11 15|12 16|15 3|18 4|20 1|26 18 93 |1 6|2 5|6 20|7 7|9 23|10 19|11 17|12 18|15 13|18 14|25 9|26 11 94 |1 16|2 17|3 18|4 13|5 12|6 11|10 10|12 7|14 14|15 6|18 2|20 4 95 |1 13|4 8|7 12|8 11|9 10|10 3|13 5|14 4|15 18|18 19|25 22|26 23 96 |1 22|5 20|6 19|7 24|10 18|11 16|15 11|18 9|20 2|21 1|23 14|24 42 97 |1 22|5 20|6 19|7 24|10 18|11 16|15 11|18 9|20 2|21 1|23 14|24 35 98 |1 14|5 12|6 13|7 15|10 18|11 10|15 8|18 19|20 4|21 5|23 24|24 25 99 |1 19|2 18|3 17|6 15|7 23|8 22|11 2|12 4|15 1|19 10|22 24|25 25 100 |1 13|2 11|3 10|4 9|5 8|6 7|10 6|12 4|14 15|15 16|18 17|22 19|25 20|26 21 101 |2 4|6 15|8 2|9 12|11 19|12 21|14 17|16 23|18 25|22 27|23 28|24 29|25 30 102 |2 6|6 1|8 7|9 13|10 15|13 17|14 16|15 20|17 23|18 24|22 25|23 26|24 27 103 |2 10|4 20|5 21|6 8|8 23|9 22|10 6|13 28|14 7|15 3|18 5|20 29|21 30 104 |1 16|4 14|5 23|6 18|7 17|8 4|9 25|11 13|12 22|22 30|23 27|24 28|25 9 105 |5 12|6 13|7 16|8 15|10 19|11 10|15 8|18 20|20 4|21 5|23 25|24 44 106 |1 8|2 13|5 6|6 7|7 9|9 12|11 17|12 18|15 19|18 20|24 24|26 23 107 |1 21|6 20|7 23|8 24|10 18|11 19|12 12|15 7|16 6|18 8|24 1|25 5 108 |2 15|3 16|4 11|5 10|6 9|8 22|9 17|10 8|11 6|14 2|15 4 109 |1 15|6 14|7 5|8 8|10 12|11 16|12 1|14 2|17 21|18 6|25 10 110 |2 4|6 15|8 2|9 12|10 16|13 18|14 17|15 21|17 24|18 25|22 26|23 27|24 28 111 |1 13|2 15|5 11|6 12|7 14|9 16|10 19|11 20|16 22|18 26|20 24|21 25 112 |1 18|2 23|5 9|6 12|7 19|8 20|10 8|11 6|12 2|13 5|14 10|19 1 113 |1 14|2 13|3 27|4 12|5 24|6 17|7 15|8 16|11 4|15 19|16 20|18 23 114 |1 4|2 5|3 19|5 25|6 6|7 2|8 1|11 14|15 7|17 26|19 17|26 16 115 |1 23|2 24|6 1|7 27|9 25|12 15|14 3|16 6|17 17|18 16|24 20|26 10 116 |1 3|6 2|7 4|8 5|10 1|11 10|15 20|17 13|18 18|21 23|25 17 117 |1 4|2 5|6 8|7 3|8 2|10 9|12 14|13 18|14 11|15 13|20 17 118 |1 3|2 4|3 7|4 31|5 8|6 1|11 28|14 5|15 24|17 20|18 21|19 25|25 17 119 |2 13|4 6|5 1|7 16|8 15|11 3|12 7|13 12|15 9|18 20|25 22|26 24 120 |1 3|2 11|3 10|4 1|5 7|6 2|7 4|10 6|13 27|15 21|19 22|20 12 121 |2 13|4 6|5 1|7 16|8 15|11 3|12 7|13 12|15 9|18 20|25 22|26 24 122 |2 17|6 9|7 14|8 10|10 20|12 23|15 2|16 1|18 3|24 27|25 13|26 8 123 |1 2|2 1|3 32|4 23|5 31|6 3|7 12|8 13|11 11|12 26|14 5|19 9|20 10 124 |1 12|2 10|5 5|6 13|8 8|9 2|11 16|14 15|16 18|18 20|20 21 125 |5 20|6 8|7 17|8 6|9 18|10 5|11 15|12 14|15 4|16 3|18 12 126 |1 17|2 22|3 23|6 16|7 18|8 19|12 10|13 11|14 14|15 3|20 9 127 |1 13|2 1|3 19|4 12|5 23|6 2|11 5|13 22|14 3|19 14|20 15 128 |2 19|3 21|7 16|8 17|9 18|10 4|11 5|16 11|17 9|18 1|19 3|20 8 129 |1 5|2 4|3 3|4 2|5 1|6 6|7 9|11 12|14 16|19 17|20 19|21 30 130 |1 20|2 19|6 21|7 16|8 15|10 23|12 25|15 10|18 9|21 4|25 3|26 5 131 |1 6|6 3|7 7|8 8|11 1|16 15|17 16|18 17|25 20|26 21 132 |2 11|3 16|6 9|7 2|9 12|10 8|11 7|15 20|16 21|18 25|19 19 133 |1 12|2 13|5 1|7 17|8 16|10 6|11 11|14 7|18 19|19 22|20 26 134 |1 19|2 18|3 17|6 15|7 23|8 22|11 2|13 8|19 4|20 5|25 24 135 |1 14|2 15|5 10|6 11|7 25|8 24|9 16|11 13|12 4|13 5|20 3 136 |1 2|2 1|3 11|4 12|5 13|6 6|7 7|9 9|11 15|14 19|15 17 137 |2 29|6 27|7 6|8 7|9 31|11 9|14 10|15 20|17 18|18 19|24 12|26 15 138 |1 17|2 18|3 22|6 12|8 20|9 19|10 11|11 9|16 2|18 4 139 |2 2|4 3|5 21|6 7|10 16|11 15|12 26|17 25|18 9|19 18|24 27 140 |1 5|2 15|3 16|4 17|7 6|8 7|11 3|12 21|15 2|18 24|20 22 141 |1 10|4 2|5 20|6 4|10 5|14 1|16 6|18 14|24 23|26 17 142 |1 13|6 14|7 1|8 17|9 16|11 2|12 25|15 6|16 5|18 3|20 26 143 |1 5|2 4|6 7|8 3|9 19|10 6|11 8|12 21|13 22|18 14|21 26 144 |2 24|3 23|4 12|6 10|8 13|9 25|11 9|14 20|16 7|18 14|19 18 145 |3 28|4 26|5 25|6 24|11 4|12 18|15 2|16 1|18 3|20 20|24 16 146 |1 15|2 16|3 25|5 23|7 19|8 18|10 8|11 4|14 9|24 28|26 21 147 |2 24|5 30|6 22|7 28|8 27|11 4|12 14|15 2|16 1|18 3|24 17 148 |1 22|6 17|7 21|8 20|11 8|12 7|15 5|17 1|18 6|24 25 149 |2 19|7 18|8 17|9 24|10 22|13 26|14 21|17 30|18 5|25 7|26 20 150 |1 5|6 6|7 3|8 1|11 9|12 26|14 14|17 21|19 19|26 16 [SUPERPOSITION] #[rank(1)] [Natompair(2)] [RMSD(3)] #[rot_axisX(4)] [rot_axisY(5)] [rot_axisZ(6)] [rot_ang(7)] #[trans_vecX(8)] 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