#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/D00292.sdf -osc ./DKCOMBU_PDBLIG_20240403/D00292 #DATE_START Apr 9,2024 2:27:36 #DATE_END Apr 9,2024 2:27:52 #COMP_TIME_PROGRESS 0.212179 seconds #COMP_TIME 16.388993 seconds #QUERY_FILENAME ./SDF_2D/D00292.sdf #QUERY_NAME D00292 #QUERY_FILETYPE S #QUERY_MOLFORMULA H2_C22_O5_F #QUERY_NATOM 30 #QUERY_NHEAVYATOM 28 #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 35841 #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]:CCCCCCCCCCCCCCCCCCOCCCFOOOCO # [ring_for_query]:aaaaaaaaaaaaaaaaa # [atom_number_for_query]: 1111111112222222223 # :1234567890123456780123467890 #[rk][num][name] [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform] :---------------------------- 1 16645 0 0 D/DEX.sdf 1.000 1.000 1.000 28 28 0.000 H29_C22_O5_F CCCCCCCCCCCCCCCCCCOCCCFOOOCO 2 42462 0 0 Z/ZK5.sdf 0.964 0.964 0.964 27 27 12.000 H29_C21_O5_F CCCCCCCCCCCCCCCCCCOC-CFOOOCO 3 20913 0 0 G/GXR.sdf 0.931 1.000 1.000 27 28 0.000 H29_C22_O5_CL CCCCCCCCCCCCCCCCCCOCCC-OOOCO 4 21451 0 0 H/HCY.sdf 0.929 0.929 0.928 26 26 30.000 H30_C21_O5 CCCCCCCCCCCCCCCCCCOC-C-OOOCO 5 31264 0 0 P/PDN.sdf 0.929 0.929 0.928 26 26 30.000 H26_C21_O5 CCCCCCCCCCCCCCCCCCOC-C-OOOCO 6 36612 0 0 T/TUV.sdf 0.929 0.929 0.928 26 26 28.000 H28_C22_O4 CCCCCCCCCCCCCCCCCC-CCC-OOOCO 7 36594 0 0 T/TUA.sdf 0.929 0.929 0.928 26 26 30.000 H28_C21_O5 CCCCCCCCCCCCCCCCCCOC-C-OOOCO 8 38032 0 0 U/UQC.sdf 0.929 0.929 0.928 26 26 30.000 H28_C21_O5 CCCCCCCCCCCCCCCCCCOC-C-OOOCO 9 14906 0 0 C/C0R.sdf 0.893 0.893 0.892 25 25 46.000 H30_C21_O4 CCCCCCCCCCCCCCCCCCOC-C--OOCO 10 13203 0 0 A/AS4.sdf 0.862 0.929 0.914 25 26 44.000 H28_C21_O5 CCCCCCCCCCCCCCCCCCOC-C--OOCO 11 1582 0 0 1/1CA.sdf 0.857 0.857 0.855 24 24 56.000 H30_C21_O3 CCCCCCCCCCCCCCCCCC-C-C--OOCO 12 4507 0 0 3/3QZ.sdf 0.857 0.857 0.859 24 24 47.000 H30_C21_O3 CCCCCCCCCCCCCCCCCC-C-C-OOOC- 13 12550 0 0 A/A8Z.sdf 0.857 0.857 0.855 24 24 56.000 H34_C21_O3 CCCCCCCCCCCCCCCCCC-C-C--OOCO 14 18401 0 0 E/EY4.sdf 0.857 0.857 0.859 24 24 53.000 H32_C21_O3 CCCCCCCCCCCCCCCCCCOC-C--OOC- 15 26911 0 0 L/LZZ.sdf 0.857 0.857 0.859 24 24 47.000 H32_C21_O3 CCCCCCCCCCCCCCCCCC-C-C-OOOC- 16 15495 0 0 C/CI2.sdf 0.821 0.821 0.823 23 23 63.000 H32_C21_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 17 31128 0 0 P/P9N.sdf 0.821 0.821 0.823 23 23 63.000 H34_C21_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 18 31527 0 0 P/PLO.sdf 0.821 0.821 0.823 23 23 63.000 H32_C21_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 19 35341 0 0 S/STR.sdf 0.821 0.821 0.823 23 23 63.000 H30_C21_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 20 42063 0 0 Y/Y4B.sdf 0.821 0.821 0.823 23 23 63.000 H34_C21_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 21 4581 0 0 3/3T5.sdf 0.818 0.875 0.870 27 32 7.000 H30_C22_O8_F_P CCCCCCCCCCCCCCCCCCOCCCFOOOC- 22 2107 0 0 1/1TA.sdf 0.788 0.844 0.840 26 31 17.000 H31_C24_O6_F CCCCCCCCCCCCCCCCCCOC-CF-OOCO 23 4689 0 0 3/3WF.sdf 0.786 0.786 0.788 22 22 72.000 H24_C20_O2 CCCCCCCCCCCCCCCCC--C-C-OO-C- 24 28763 0 0 N/NDR.sdf 0.786 0.786 0.788 22 22 72.000 H26_C20_O2 CCCCCCCCCCCCCCCCC--C-C-OO-C- 25 36610 0 0 T/TUS.sdf 0.781 0.839 0.831 25 29 33.000 H29_C23_N_O5 CCCCCCCCCCCCCCCCCCOC-C--OOCO 26 4153 0 0 3/3G6.sdf 0.767 0.893 0.864 23 25 60.000 H32_C22_O3 CCCCCCCCCCCCCCCCCC-C-C--O-CO 27 41029 0 0 X/XRD.sdf 0.765 0.818 0.830 26 32 10.000 H32_C25_O5_F_CL CCCCCCCCCCCCCCCCCCOCCCF-OOC- 28 38077 0 0 U/UU0.sdf 0.758 0.812 0.820 25 30 22.000 H32_C24_O6 CCCCCCCCCCCCCCCCCC-CCC-OOOC- 29 1417 0 0 1/17M.sdf 0.750 0.750 0.754 21 21 75.000 H22_C19_O2 CCCCCCCCCCCCCCCCC--C-C-OO--- 30 7008 0 0 5/5SD.sdf 0.750 0.750 0.754 21 21 63.000 H28_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 31 12726 0 0 A/AE2.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 32 13211 0 0 A/ASD.sdf 0.750 0.750 0.754 21 21 63.000 H26_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 33 13091 0 0 A/AOX.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 34 13081 0 0 A/AON.sdf 0.750 0.750 0.754 21 21 63.000 H32_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 35 13080 0 0 A/AOM.sdf 0.750 0.750 0.754 21 21 63.000 H32_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 36 13076 0 0 A/AOI.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 37 13046 0 0 A/ANO.sdf 0.750 0.750 0.754 21 21 63.000 H28_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 38 13035 0 0 A/AND.sdf 0.750 0.750 0.754 21 21 63.000 H28_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 39 13033 0 0 A/ANB.sdf 0.750 0.750 0.754 21 21 63.000 H24_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 40 13908 0 0 B/B81.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 41 14102 0 0 B/BDT.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 42 16745 0 0 D/DHT.sdf 0.750 0.750 0.754 21 21 63.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 43 19108 0 0 F/FFA.sdf 0.750 0.750 0.754 21 21 63.000 H28_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 44 33368 0 0 R/R18.sdf 0.750 0.750 0.754 21 21 75.000 H24_C19_O2 CCCCCCCCCCCCCCCCC--C-C-OO--- 45 36163 0 0 T/TES.sdf 0.750 0.750 0.754 21 21 63.000 H28_C19_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 46 10667 0 0 8/8W5.sdf 0.735 0.788 0.795 25 31 33.000 H34_C25_O6 CCCCCCCCCCCCCCCCCCOC-C--OOCO 47 18386 0 0 E/EXM.sdf 0.724 0.786 0.784 21 22 66.000 H24_C20_O2 CCCCCCCCCCCCCCCCCC-C---OO--- 48 2843 0 0 2/2DC.sdf 0.706 0.758 0.793 24 30 68.000 H46_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--OOCO 49 1413 0 0 1/17H.sdf 0.700 0.821 0.818 21 23 94.000 H28_C21_O2 CCCCCCCCCCCCCCCC---C-C-OO-C- 50 29085 0 0 N/NOG.sdf 0.700 0.821 0.818 21 23 94.000 H28_C21_O2 CCCCCCCCCCCCCCCC---C-C-OO-C- 51 10501 0 0 8/8QL.sdf 0.690 0.750 0.754 20 21 74.000 H30_C19_O2 CCCCCCCCCCCCCCCCCC-C----O--- 52 17517 0 0 E/E3O.sdf 0.690 0.750 0.751 20 21 69.000 H24_C18_O3 CCCCCCCCCCCCCCCCC--C---OO--- 53 18237 0 0 E/ESL.sdf 0.690 0.750 0.751 20 21 69.000 H24_C18_O3 CCCCCCCCCCCCCCCCC--C---OO--- 54 23587 0 0 J/J2Z.sdf 0.690 0.750 0.751 20 21 69.000 H22_C18_O3 CCCCCCCCCCCCCCCCC--C---OO--- 55 14411 0 0 B/BNC.sdf 0.688 0.862 0.847 22 26 54.000 H40_C23_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 56 15216 0 0 C/CA4.sdf 0.676 0.839 0.819 23 29 72.000 H29_C24_O4_CL CCCCCCCCCCCCCCCCCC-C-C--OOC- 57 21428 0 0 H/HC9.sdf 0.676 0.727 0.757 23 29 62.000 H46_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--O-CO 58 21432 0 0 H/HCD.sdf 0.676 0.727 0.759 23 29 59.000 H46_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 59 21421 0 0 H/HC2.sdf 0.676 0.727 0.759 23 29 59.000 H46_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--OOC- 60 4286 0 0 3/3KL.sdf 0.667 0.833 0.815 22 27 59.000 H38_C24_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 61 5656 0 0 4/4OH.sdf 0.667 0.786 0.778 20 22 68.000 H24_C18_O4 CCCCCCCCCCCCCCCCC--C---OO--- 62 5650 0 0 4/4OA.sdf 0.667 0.833 0.815 22 27 59.000 H40_C24_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 63 5722 0 0 4/4QM.sdf 0.667 0.833 0.828 22 27 52.000 H42_C24_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 64 12548 0 0 A/A8W.sdf 0.667 0.833 0.791 22 27 71.000 H32_C21_O5_S CCCCCCCCCCCCCCCCCC-C-C---OC- 65 27893 0 0 M/MOF.sdf 0.658 0.750 0.784 25 35 10.000 H30_C27_O6_CL2 CCCCCCCCCCCCCCCCCCOCCC--OOC- 66 30893 0 0 P/P1A.sdf 0.649 0.794 0.813 24 33 73.000 H44_C27_O6 CCCCCCCCCCCCCCCCCC-C-C--OOCO 67 16740 0 0 D/DHO.sdf 0.647 0.867 0.837 22 28 53.000 H40_C24_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 68 17264 0 0 D/DXC.sdf 0.647 0.867 0.837 22 28 53.000 H40_C24_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 69 22878 0 0 I/IU5.sdf 0.647 0.867 0.845 22 28 60.000 H40_C24_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 70 24048 0 0 J/JN3.sdf 0.647 0.867 0.845 22 28 60.000 H40_C24_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 71 36233 0 0 T/TH2.sdf 0.647 0.867 0.795 22 28 63.000 H32_C23_O5 CCCCCCCCCCCCCCCCCC-C----O-CO 72 40268 0 0 W/WU5.sdf 0.647 0.806 0.772 22 28 59.000 H41_C25_O2_F CCCCCCCCCCCCCCCCCC-C-C--O-C- 73 17835 0 0 E/EED.sdf 0.645 0.759 0.757 20 23 65.000 H28_C20_O3 CCCCCCCCCCCCCCCCC--C---OO--- 74 837 0 0 0/0T9.sdf 0.639 0.735 0.778 23 31 55.000 H44_C28_O3 CCCCCCCCCCCCCCCCCC-C-C--O-CO 75 25995 0 0 L/L39.sdf 0.639 0.788 0.787 23 31 55.000 H41_C27_O3_I CCCCCCCCCCCCCCCCCC-C-C--O-CO 76 35042 0 0 S/SIH.sdf 0.639 0.844 0.761 23 31 53.000 H34_C25_O6 CCCCCCCCCCCCCCCCCC-C-C--OOC- 77 19912 0 0 G/G29.sdf 0.636 0.800 0.762 21 26 70.000 H28_C23_O3 CCCCCCCCCCCCCCCCCC-C---OO--- 78 17789 0 0 E/ECS.sdf 0.633 0.750 0.751 19 21 75.000 H24_C18_O3 CCCCCCCCCCCCCCCC---C----OO-- 79 2400 0 0 2/20E.sdf 0.632 0.771 0.798 24 34 73.000 H44_C27_O7 CCCCCCCCCCCCCCCCCC-C-C--OOCO 80 483 0 0 0/0GV.sdf 0.629 0.727 0.755 22 29 59.000 H44_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--O-C- 81 6728 0 0 5/5JK.sdf 0.629 0.727 0.755 22 29 59.000 H46_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--O-C- 82 15473 0 0 C/CHD.sdf 0.629 0.900 0.860 22 29 54.000 H40_C24_O5 CCCCCCCCCCCCCCCCCC-C-C--O-C- 83 21445 0 0 H/HCR.sdf 0.629 0.727 0.755 22 29 59.000 H46_C27_O2 CCCCCCCCCCCCCCCCCC-C-C--O-C- 84 37307 0 0 U/UHH.sdf 0.629 0.839 0.828 22 29 54.000 H39_C24_N_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 85 41269 0 0 X/XLK.sdf 0.629 0.839 0.801 22 29 53.000 H41_C25_O3_F CCCCCCCCCCCCCCCCCC-C-C--O-C- 86 17079 0 0 D/DRQ.sdf 0.625 0.857 0.792 20 24 83.000 H30_C22_O2 CCCCCCCCCCCCCCCCC--C---OO--- 87 966 0 0 0/0XJ.sdf 0.618 0.774 0.749 21 27 70.000 H30_C24_O3 CCCCCCCCCCCCCCCCCC-C---OO--- 88 21490 0 0 H/HE7.sdf 0.618 0.897 0.776 21 27 78.000 H28_C22_O5 CCCCCCCCCCCCCCCCC--C----O-CO 89 29238 0 0 N/NTH.sdf 0.618 0.897 0.776 21 27 78.000 H30_C22_O5 CCCCCCCCCCCCCCCCC--C----O-CO 90 15472 0 0 C/CHC.sdf 0.611 0.812 0.808 22 30 70.000 H44_C26_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 91 16405 0 0 D/D7S.sdf 0.611 0.758 0.756 22 30 58.000 H42_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 92 16855 0 0 D/DL7.sdf 0.611 0.758 0.756 22 30 58.000 H42_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 93 16852 0 0 D/DL4.sdf 0.611 0.758 0.756 22 30 58.000 H42_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 94 22879 0 0 I/IU6.sdf 0.611 0.812 0.808 22 30 70.000 H44_C26_O4 CCCCCCCCCCCCCCCCCC-C-C--O-C- 95 25611 0 0 K/KJX.sdf 0.611 0.758 0.780 22 30 59.000 H46_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 96 34697 0 0 S/S5H.sdf 0.611 0.812 0.786 22 30 70.000 H38_C25_O5 CCCCCCCCCCCCCCCCCC-C-C---OC- 97 40562 0 0 X/XCA.sdf 0.611 0.758 0.756 22 30 58.000 H42_C27_O3 CCCCCCCCCCCCCCCCCC-C-C--O-C- 98 19655 0 0 F/FX0.sdf 0.579 0.818 0.796 22 32 63.000 H46_C27_O5 CCCCCCCCCCCCCCCCCC-C-C--O-C- 99 20212 0 0 G/GCH.sdf 0.564 0.794 0.800 22 33 54.000 H43_C26_N_O6 CCCCCCCCCCCCCCCCCC-C-C--O-C- 100 31074 0 0 P/P7K.sdf 0.559 0.767 0.757 19 25 95.000 H16_C20_O5 CCCCCCCCCCCCCC-CC-O-----O-C- 101 1109 0 0 0/0IP.sdf 0.553 0.844 0.781 21 31 96.000 H30_C24_O7 CCCCCCCCCCCCCC-CCC-CC--OO--- 102 28091 0 0 M/MUF.sdf 0.553 0.735 0.769 21 31 62.000 H32_C27_O4 CCCCCCCCCCCCCCCCCC-C-C---O-- 103 6533 0 0 5/5D5.sdf 0.550 0.771 0.752 22 34 60.000 H45_C26_N_O6_S CCCCCCCCCCCCCCCCCC-C-C--O-C- 104 8258 0 0 6/6SB.sdf 0.550 0.771 0.753 22 34 53.000 H45_C26_N_O6_S CCCCCCCCCCCCCCCCCC-C-C--O-C- 105 14349 0 0 B/BLD.sdf 0.550 0.771 0.769 22 34 77.000 H48_C28_O6 CCCCCC-CCCCCCCCCCC-C-C--O-CO 106 36597 0 0 T/TUD.sdf 0.550 0.771 0.752 22 34 60.000 H45_C26_N_O6_S CCCCCCCCCCCCCCCCCC-C-C--O-C- 107 2214 0 0 1/1WO.sdf 0.545 0.759 0.771 18 23 96.000 H26_C20_O3 CCCCCCCCCCCCCC---CO-CC------ 108 23531 0 0 J/J0V.sdf 0.543 0.800 0.758 19 26 85.000 H18_C19_O6_S CCCCCCCCCCC-CC-CC-O-C----O-O 109 36090 0 0 T/TCH.sdf 0.537 0.750 0.770 22 35 54.000 H45_C26_N_O7_S CCCCCCCCCCCCCCCCCC-C-C--O-C- 110 15825 0 0 C/CRH.sdf 0.514 0.750 0.756 19 28 120.000 H24_C21_O7 -CCCC-CCCCCCCC----O-CC-O-OCO 111 17263 0 0 D/DXB.sdf 0.514 0.750 0.756 19 28 120.000 H24_C21_O7 -CCCC-CCCCCCCC----O-CC-O-OCO 112 1106 0 0 0/0CC.sdf 0.500 0.781 0.771 19 29 88.000 H30_C25_O4 CCCCCCCC-CC--CCCCC-CC--OO--- 113 11529 0 0 9/9FU.sdf 0.487 0.758 0.749 19 30 91.000 H30_C25_O5 CCCCCCCCCC-CC--CCC-CC---OO-- 114 11527 0 0 9/9FR.sdf 0.487 0.758 0.749 19 30 91.000 H32_C25_O5 CCCCCCCCCC-CC--CCC-CC---OO-- 115 37040 0 0 T/TIX.sdf 0.486 0.833 0.756 18 27 85.000 H26_C20_O7 CCCCCCCCCCCCCCC--COC-------- 116 3553 0 0 2/2ZE.sdf 0.486 0.857 0.822 17 24 90.000 H34_C20_O4 CCCCCCCC---CC-C-CC---C-OOO-- 117 4630 0 0 3/3UM.sdf 0.486 0.793 0.800 17 24 92.000 H30_C20_O4 ---CC-CCCCC-CCCCCCOC-C----C- 118 28861 0 0 N/NGV.sdf 0.474 0.806 0.767 18 28 94.000 H14_C21_O7 -CCCC-CCCCCCCC-CC-O-CC---O-- 119 29546 0 0 N/NE4.sdf 0.471 0.786 0.778 16 22 79.000 H30_C20_O2 CCCCCCCCCCC-CC-C-C--C------- 120 15483 0 0 C/CHO.sdf 0.463 0.818 0.785 19 32 56.000 H43_C26_N_O5 CCCCCCCCCCC-CC-C-C-C-C--O-C- 121 17280 0 0 D/DXT.sdf 0.463 0.765 0.749 19 32 94.000 H24_C22_N2_O8 -CCCC-CCCCCCCC--CCO----O-OCO 122 1108 0 0 0/0I3.sdf 0.450 0.758 0.750 18 30 75.000 H32_C25_O5 CC-CCCCC-CC--CCCCC-CC--OO--- 123 26586 0 0 L/LOA.sdf 0.450 0.758 0.751 18 30 61.000 H42_C26_O4 CCCCCCCCCCC-CC-C-C-C-C----C- 124 38342 0 0 V/VAK.sdf 0.450 0.812 0.777 18 30 98.000 H20_C22_O8 -CCCC-CCCCCCCC-CC-O-CC---O-- 125 10284 0 0 8/8JG.sdf 0.444 0.857 0.833 16 24 68.000 H32_C20_O4 ---CCCCCC-CCCCC-CCO--C---O-- 126 16170 0 0 D/D0O.sdf 0.439 0.788 0.755 18 31 62.000 H42_C25_O5_S CCCCCCCCCCC-CC-C-C-C-C----C- 127 42813 0 0 Z/ZBX.sdf 0.439 0.844 0.767 18 31 99.000 H22_C23_O8 -CCCC-CCCCCCCC-CC-O-CC---O-- 128 22432 0 0 I/I5W.sdf 0.432 0.828 0.769 16 25 123.000 H18_C22_O3 CCCCCC--CCCCCC----O--C----CO 129 27236 0 0 M/M38.sdf 0.432 0.828 0.773 16 25 111.000 H15_C20_N_O4 CCCCCCC-CC-CCCCCC-O--------- 130 35059 0 0 S/SJZ.sdf 0.432 0.828 0.769 16 25 123.000 H18_C22_O3 CCCCCC--CCCCCC----O--C----CO 131 10585 0 0 8/8TC.sdf 0.429 0.818 0.770 18 32 80.000 H38_C26_O6 ---CC-CCCCCCCCC-CC-CCC---O-O 132 36119 0 0 T/TDC.sdf 0.405 0.788 0.767 17 31 92.000 H22_C22_N2_O7 CCCCCCCCCCCC---CC---C--O-O-- 133 11254 0 0 9/969.sdf 0.400 0.931 0.797 16 28 82.000 H18_C22_O6 CCCC-C-C-CC--CCCC-O--C---OC- 134 3358 0 0 2/2TC.sdf 0.395 0.818 0.749 17 32 85.000 H21_C22_N2_O7_CL -CCCC---CCCCCC-CCC--C--OOO-- 135 16087 0 0 C/CZA.sdf 0.395 0.767 0.755 15 25 76.000 H20_C20_N2_O3 CCCCCC--CCCC---CC----C---OC- 136 20133 0 0 G/GA3.sdf 0.395 0.828 0.757 15 25 65.000 H22_C19_O6 ---CCCCCCCC--CCCCC-----O--C- 137 24443 0 0 J/JBR.sdf 0.390 0.781 0.771 16 29 116.000 H16_C23_O6 CCCCCC---CCC-CC-C-O----O--CO 138 10582 0 0 8/8T9.sdf 0.386 0.794 0.754 17 33 65.000 H32_C26_O7 CC--C---CCCCCCC-CC-CCC--OO-- 139 39699 0 0 W/WY5.sdf 0.381 0.812 0.774 16 30 104.000 H26_C25_O5 CC-CCCCCCCCC---CC---C---O-C- 140 12205 0 0 9/97I.sdf 0.378 0.722 0.749 17 34 62.000 H52_C30_O4 ---CC-CCCCCCCCC-CCOC------CO 141 20134 0 0 G/GA4.sdf 0.368 0.793 0.759 14 24 63.000 H24_C19_O5 ---CCCCCCCCCC-CC-C--------C- 142 41066 0 0 X/XYV.sdf 0.366 0.806 0.763 15 28 67.000 H30_C22_O6 ---CC-CCCCCCC-CCC---C--OO--- 143 35378 0 0 S/SUZ.sdf 0.359 0.828 0.755 14 25 71.000 H17_C20_O3_F_S --CC--CC--CC--CCC---CC--O-CO 144 31717 0 0 P/PRB.sdf 0.357 0.781 0.755 15 29 77.000 H30_C22_O7 ---CC-CCCCCCC-CCC---C--OO--- 145 35100 0 0 S/SLO.sdf 0.350 0.862 0.763 14 26 72.000 H17_C20_O4_F_S --CC--CC--CC--CCC---CC--O-CO 146 13521 0 0 A/AV8.sdf 0.349 0.758 0.750 15 30 83.000 H20_C21_N2_O7 C---CC---C-CCCCCC-O----O-OCO 147 16493 0 0 D/DAI.sdf 0.333 0.806 0.759 14 28 78.000 H25_C24_N_O3 -CCCC-CCCCC--C---CO--C----C- 148 15891 0 0 C/CTC.sdf 0.326 0.794 0.755 15 33 85.000 H23_C22_N2_O8_CL -CCCC---CCCC---CCCO----OOO-- 149 24434 0 0 J/JDF.sdf 0.319 0.771 0.755 15 34 96.000 H40_C26_O8 CCCCCC--C-C-C-CCCC--C--O---- 150 26022 0 0 L/L4B.sdf 0.311 0.788 0.786 14 31 61.000 H38_C27_O4 CC-CC---CCCC---CCC-CC---O--- [ATOM_MATCHING] 1 |1 2|2 3|3 4|4 5|5 10|6 1|7 6|8 7|9 8|10 9|11 14|12 13|13 12|14 11|15 15|16 16|17 17|18 19|20 25|21 18|22 22|23 20|24 23|26 26|27 24|28 27|29 21|30 28 2 |1 1|2 2|3 3|4 4|5 10|6 7|7 5|8 6|9 8|10 9|11 14|12 13|13 12|14 11|15 15|16 16|17 17|18 19|20 24|21 18|23 20|24 22|26 25|27 23|28 26|29 21|30 27 3 |1 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22|30 28 111 |2 12|3 14|4 16|5 17|7 9|8 8|9 7|10 3|11 6|12 5|13 4|14 1|20 2|22 19|23 24|26 23|28 25|29 26|30 27 112 |1 1|2 2|3 3|4 4|5 5|6 6|7 7|8 8|10 10|11 17|14 16|15 18|16 19|17 20|18 11|21 21|22 23|26 27|27 26 113 |1 17|2 1|3 18|4 10|5 9|6 16|7 11|8 12|9 13|10 14|12 3|13 5|16 4|17 22|18 15|21 8|22 29|27 19|28 28 114 |1 17|2 1|3 18|4 13|5 14|6 16|7 12|8 11|9 10|10 9|12 3|13 5|16 4|17 22|18 15|21 8|22 29|27 19|28 28 115 |1 17|2 18|3 15|4 7|5 3|6 11|7 9|8 5|9 1|10 2|11 6|12 12|13 10|14 4|15 13|18 14|20 23|21 19 116 |1 7|2 5|3 3|4 11|5 9|6 8|7 12|8 13|12 20|13 19|15 15|17 21|18 10|23 23|26 22|27 6|28 24 117 |4 18|5 2|7 8|8 22|9 3|10 1|11 21|13 7|14 17|15 10|16 12|17 13|18 20|20 5|21 14|23 15|29 16 118 |2 25|3 27|4 26|5 16|7 22|8 20|9 14|10 15|11 13|12 9|13 10|14 18|16 6|17 5|20 19|22 7|23 2|28 1 119 |1 7|2 8|3 9|4 10|5 20|6 6|7 11|8 12|9 1|10 13|11 3|13 2|14 14|16 16|18 19|22 4 120 |1 2|2 3|3 5|4 6|5 12|6 1|7 7|8 8|9 10|10 11|11 16|13 14|14 13|16 19|18 21|21 20|23 24|27 4|29 25 121 |2 21|3 20|4 19|5 17|7 25|8 26|9 28|10 16|11 29|12 31|13 13|14 14|17 1|18 18|20 15|26 2|28 8|29 5|30 4 122 |1 21|2 22|4 5|5 1|6 20|7 6|8 7|10 9|11 17|14 15|15 18|16 19|17 11|18 23|21 16|22 2|26 27|27 28 123 |1 2|2 3|3 5|4 6|5 11|6 1|7 7|8 8|9 9|10 10|11 15|13 13|14 12|16 18|18 20|21 19|23 23|29 24 124 |2 3|3 4|4 16|5 5|7 26|8 12|9 20|10 18|11 11|12 22|13 24|14 6|16 9|17 10|20 27|22 13|23 14|28 19 125 |4 10|5 9|6 6|7 17|8 15|9 13|11 18|12 1|13 2|14 3|15 19|17 4|18 24|20 23|23 22|28 21 126 |1 2|2 3|3 4|4 5|5 10|6 1|7 6|8 7|9 8|10 9|11 14|13 12|14 11|16 17|18 19|21 18|23 22|29 23 127 |2 10|3 22|4 11|5 12|7 9|8 20|9 6|10 16|11 5|12 4|13 15|14 13|16 23|17 7|20 30|22 1|23 25|28 26 128 |1 13|2 12|3 5|4 4|5 3|6 24|9 1|10 2|11 18|12 17|13 16|14 15|20 14|23 20|29 21|30 23 129 |1 2|2 3|3 4|4 5|5 6|6 1|7 9|9 8|10 7|12 14|13 12|14 11|15 17|16 16|17 15|20 18 130 |1 2|2 3|3 10|4 12|5 13|6 1|9 15|10 14|11 20|12 19|13 18|14 17|20 16|23 22|29 23|30 25 131 |4 11|5 12|7 10|8 15|9 14|10 13|11 1|12 18|13 17|14 16|15 21|17 19|18 22|21 24|22 25|23 30|28 31|30 27 132 |1 9|2 10|3 11|4 12|5 6|6 7|7 13|8 15|9 3|10 4|11 2|12 17|16 28|17 18|22 29|26 19|28 27 133 |1 15|2 16|3 17|4 18|6 13|8 22|10 9|11 25|14 10|15 26|16 28|17 6|20 11|23 3|28 5|29 2 134 |2 22|3 24|4 18|5 15|9 13|10 14|11 12|12 29|13 27|14 26|16 3|17 1|18 16|22 4|26 2|27 23|28 7 135 |1 16|2 15|3 14|4 12|5 13|6 17|9 8|10 9|11 7|12 2|16 24|17 3|23 4|28 5|29 6 136 |4 20|5 22|6 24|7 19|8 18|9 16|10 5|11 15|14 4|15 14|16 13|17 10|18 23|26 12|29 9 137 |1 18|2 17|3 16|4 15|5 14|6 19|10 13|11 3|12 2|14 23|15 4|17 1|20 29|26 24|29 11|30 26 138 |1 7|2 6|5 27|9 11|10 10|11 15|12 14|13 13|14 12|15 1|17 16|18 30|21 19|22 20|23 31|27 29|28 32 139 |1 3|2 2|4 8|5 14|6 15|7 9|8 10|9 12|10 13|11 16|12 17|16 19|17 18|22 21|27 1|29 26 140 |4 23|5 17|7 25|8 19|9 8|10 10|11 7|12 5|13 11|14 16|15 12|17 6|18 27|20 2|21 20|29 24|30 4 141 |4 3|5 5|6 22|7 2|8 1|9 13|10 6|11 12|12 11|13 17|15 14|16 15|18 21|29 20 142 |4 10|5 11|7 9|8 8|9 1|10 15|11 16|12 19|13 3|15 17|16 2|17 18|22 22|26 23|27 28 143 |3 22|4 21|7 20|8 3|11 6|12 12|15 5|16 18|17 13|22 19|23 14|27 24|29 15|30 17 144 |4 17|5 18|7 15|8 14|9 11|10 10|11 13|12 5|13 7|15 1|16 2|17 3|22 23|26 4|27 28 145 |3 22|4 25|7 21|8 17|11 11|12 9|15 5|16 7|17 3|22 16|23 12|27 10|29 23|30 6 146 |1 21|5 3|6 2|10 11|12 10|13 18|14 19|15 22|16 7|17 17|20 29|26 27|28 26|29 16|30 25 147 |2 14|3 13|4 12|5 18|7 11|8 4|9 3|10 17|11 2|14 21|18 19|20 22|23 25|29 26 148 |2 24|3 26|4 19|5 16|9 14|10 15|11 13|12 9|16 3|17 7|18 18|20 31|26 8|27 25|28 5 149 |1 26|2 25|3 24|4 23|5 21|6 8|9 10|11 11|13 19|15 13|16 14|17 16|18 22|22 15|26 17 150 |1 14|2 29|4 12|5 9|9 23|10 24|11 17|12 18|16 2|17 21|18 15|21 5|22 4|27 30 [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 28 +1.61552 -0.000000 -0.000000 +1.000000 -2.504404 +10.94874 -15.43576 +0.00000 2 27 +1.64503 -0.326167 +0.945312 +0.000000 +3.141593 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