#COMMAND dkcombu S -ides /homcos_data/CCD/CCD_SDF_2D_20240306.des -tao 0.3 -tap 0.3 -tam 0.1 -con T -mtd 1 -nmcs 150 -Q ./SDF_2D/D08897.sdf -osc ./DKCOMBU_PDBLIG_20240306//D08897
#DATE_START Mar 10,2024 3:20:38
#DATE_END   Mar 10,2024 3:20:48
#COMP_TIME_PROGRESS  0.208344 seconds
#COMP_TIME           10.217673 seconds
#QUERY_FILENAME    ./SDF_2D/D08897.sdf
#QUERY_NAME        D08897
#QUERY_FILETYPE    S
#QUERY_MOLFORMULA  C21_O6_CL
#QUERY_NATOM       28
#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_20240306.des
#NMOL_IN_LIBRARY               42858
#NMOL_SELECTED_BY_DESCRIPTORS  35665
#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]:CCCCCCCCCCCCCcOCCCOCCCCOOOCO
#                                                                   [ring_for_query]:aaaaaa bbbbbb    cccccc     
#                                                            [atom_number_for_query]:         1111111111222222222
#                                                                                   :1234567890123456789012345678
#[rk][num][name]          [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform]      :----------------------------
1    27063 0 0 L/LE6.sdf  1.000 1.000 1.000  28  28    0.000 H25_C21_O6_CL           CCCCCCCCCCCCCcOCCCOCCCCOOOCO 
2    27065 0 0 L/LFL.sdf  0.867 0.931 0.921  26  28    2.000 H25_C21_O5_S_CL         CCCCCCCCCCCCCcOCCCOCCCCOOO-- 
3    33909 0 0 R/RT2.sdf  0.806 0.867 0.857  25  28   48.000 H26_C22_O6              CCCCCCCCCCCCC---CCOCCCCOOOCO 
4    9629  0 0 7/7R3.sdf  0.788 0.788 0.868  26  31    6.000 H27_C23_O7_CL           CCCCCCCCCCCCCcO--COCCCCOOOCO 
5    28550 0 0 N/N87.sdf  0.688 0.742 0.765  22  26   52.000 H18_C20_O6              CCCCCCCCCCCCC----C-CCCCO-OCO 
6    23293 0 0 I/IE3.sdf  0.676 0.771 0.744  25  34   73.000 H28_C23_O10_S           -CCCCCCCCCCCC-OC-COCCCCOOOCO 
7    34496 0 0 S/S06.sdf  0.656 0.767 0.754  21  25   67.000 H21_C18_N_O6            C--CCC-CCCCCC----COCCCCOOOCO 
8    25801 0 0 K/KZ3.sdf  0.639 0.735 0.777  23  31   52.000 H26_C24_N_O5_F          -CCCCCCCCCCCC----COCCCCOOOCO 
9    27042 0 0 L/L3R.sdf  0.639 0.788 0.801  23  31   24.000 H25_C24_O5_F_S          CCCCCCCC-CCCC----COCCCCOOOCO 
10   35447 0 0 S/SBQ.sdf  0.629 0.900 0.835  22  29   59.000 H21_C20_O8_CL           --CCC--CCCCCCc--CCOCCCCOOOCO 
11   4717  0 0 3/3X8.sdf  0.625 0.857 0.794  20  24   38.000 H20_C18_O6              -CCC---CCCCCC----COCCCCOOOCO 
12   15951 0 0 C/CWK.sdf  0.618 0.897 0.816  21  27   38.000 H18_C19_N_O6_CL         -CC-C--CCCCCCc---COCCCCOOOCO 
13   9370  0 0 7/7O0.sdf  0.606 0.828 0.786  20  25   52.000 H18_C22_O3              CCCCCCCCCCCCC----C-CCCCO--C- 
14   42242 0 0 Z/ZH1.sdf  0.600 0.867 0.814  21  28   62.000 H22_C20_O8              --CCC--CCCCCC---CCOCCCCOOOCO 
15   7089  0 0 5/5US.sdf  0.583 0.900 0.819  21  29   60.000 H25_C21_N_O7            --CCC--CCCCCC---CCOCCCCOOOCO 
16   15964 0 0 C/CWX.sdf  0.583 0.781 0.764  21  29   40.000 H23_C19_N_O8_S          -CCC---CCCCCC---CCOCCCCOOOCO 
17   18707 0 0 F/F45.sdf  0.576 0.793 0.751  19  24   56.000 H12_C18_N_O4_F          CCCCC-CCCCCCC----C-CCCC-OO-- 
18   40062 0 0 W/WKI.sdf  0.576 0.793 0.744  19  24   86.000 H15_C20_O3_CL           CCCCCC-CCCCCCc---C-CCCC---C- 
19   10499 0 0 8/8QK.sdf  0.571 0.774 0.752  20  27   59.000 H13_C20_N_O4_CL2        CCCCCCC-CCCCC-OC-C-CCCC--O-- 
20   23998 0 0 J/JN2.sdf  0.571 0.833 0.798  20  27   34.000 H20_C19_N_O6_F          --CCC--CCCCCC----COCCCCOOOCO 
21   24982 0 0 K/KC5.sdf  0.571 0.774 0.752  20  27   59.000 H15_C20_N_O4_CL2        CCCCCCC-CCCCC-OC-C-CCCC--O-- 
22   40196 0 0 W/WIP.sdf  0.571 0.833 0.747  20  27   66.000 H16_C21_O6              CCCCCC-CCCCCC----C-CCCC--OCO 
23   25773 0 0 K/KW2.sdf  0.568 0.758 0.740  21  30  116.000 H34_C24_N2_O4           -CCCCCC-CCCCC--C-COCCCCOOO-- 
24   28251 0 0 M/MJO.sdf  0.559 0.828 0.783  19  25   45.000 H21_C19_N_O5            --CCC--CCCCCC----COCCCCOOOC- 
25   23294 0 0 I/IEC.sdf  0.556 0.931 0.811  20  28   54.000 H24_C21_O6_S            CCCCCCCCCCCCC-OC----CCC-OO-- 
26   17916 0 0 E/EJK.sdf  0.553 0.788 0.741  21  31   76.000 H14_C19_N_O6_F4_CL      -CC-C--CCCCCCc---COCCCCOOOCO 
27   1357  0 0 1/15X.sdf  0.541 0.781 0.765  20  29   66.000 H18_C21_N3_O4_F         CCCCCCCCCCCCC--C-C-CCCC----O 
28   17918 0 0 E/EJN.sdf  0.541 0.781 0.743  20  29   66.000 H15_C18_O6_F5           -CCC---CCCCCC----COCCCCOOOCO 
29   36744 0 0 T/TU2.sdf  0.541 0.781 0.756  20  29   73.000 H20_C22_N_O5_F          CCCCC-CCCCCCC-OC-C-CCCC--O-- 
30   40282 0 0 X/X28.sdf  0.528 0.774 0.740  19  27   66.000 H21_C23_N_O3            CCCCCCCCCCCCC----C-CCCC---C- 
31   7071  0 0 5/5U7.sdf  0.525 0.794 0.766  21  33   69.000 H28_C23_N2_O8           --CCC--CCCCCC---CCOCCCCOOOCO 
32   904   0 0 0/0VJ.sdf  0.515 0.786 0.768  17  22   57.000 H14_C18_O4              CCCCCCCCCCCCC-OC-C----C----- 
33   22385 0 0 I/I5W.sdf  0.514 0.828 0.762  18  25   68.000 H18_C22_O3              CCCCCC--CCCCC----C-CCCCO--C- 
34   34984 0 0 S/SJZ.sdf  0.514 0.828 0.765  18  25   70.000 H18_C22_O3              CCCCCC--CCCCC----C-CCCCO--C- 
35   9264  0 0 7/7KP.sdf  0.514 0.867 0.790  19  28   43.000 H22_C20_O8              -CCCCCC--C-C-----COCCCCOOOCO 
36   12860 0 0 A/AI1.sdf  0.514 0.867 0.756  19  28   51.000 H23_C20_N_O7            -CCCCCC---CC-----COCCCCOOOCO 
37   19862 0 0 G/G24.sdf  0.514 0.806 0.775  19  28   70.000 H24_C24_O4              CCCCCCCCCCCCC-OCC---CCC----- 
38   24347 0 0 J/JHE.sdf  0.513 0.686 0.742  20  31   70.000 H18_C24_N_O3_F3         CCCCCC-CCCCCC-OC-C-CCCC--O-- 
39   17207 0 0 D/DX0.sdf  0.512 0.771 0.740  21  34   94.000 H40_C26_O8              -CC-CC-CCCCCC----COCCCCOOOCO 
40   10497 0 0 8/8QH.sdf  0.500 0.742 0.741  18  26   59.000 H15_C20_N_O3_CL2        CCCCCCC-CCCCC----C-CCCC--O-- 
41   10332 0 0 8/8L8.sdf  0.500 0.929 0.791  18  26   22.000 H24_C21_O5              ------CCCCCCC----COCCCCOOOCO 
42   17467 0 0 E/E3G.sdf  0.500 0.714 0.744  20  32   82.000 H30_C24_O8              -CCC---CCCCCC----COCCCCOOOCO 
43   20910 0 0 G/GFU.sdf  0.500 0.862 0.768  18  26   63.000 H24_C20_O6              C--CCCCCCCCCC--C-C-CCCC-O--- 
44   20909 0 0 G/GFR.sdf  0.500 0.862 0.768  18  26   63.000 H24_C20_O6              C--CCCCCCCCCC--C-C-CCCC-O--- 
45   33346 0 0 R/R3X.sdf  0.500 0.839 0.772  19  29   51.000 H20_C20_O9              -CCCCCC--C-C-----COCCCCOOOCO 
46   37940 0 0 U/U38.sdf  0.500 0.714 0.743  20  32   84.000 H32_C24_O8              --CCC--CCCCCC----COCCCCOOOCO 
47   38725 0 0 V/VE7.sdf  0.500 0.781 0.738  19  29   67.000 H20_C24_O5              CCCCCC-CCCCCC-OC-C-CCCC----- 
48   42846 0 0 Z/ZFW.sdf  0.500 0.737 0.738  22  38   71.000 H34_C25_N5_O7_CL        ----CC-CCCCCC-OCCCOCCCCOOOCO 
49   7499  0 0 6/64N.sdf  0.487 0.812 0.738  19  30   78.000 H18_C22_N2_O4_CL2       CCCCCC-CCCCCC--CCC-CCCC----- 
50   14575 0 0 B/BTG.sdf  0.487 0.871 0.757  19  30   50.000 H23_C21_N_O8            --CCC--CCCCCC----COCCCC-OOCO 
51   19669 0 0 F/FYZ.sdf  0.486 0.964 0.792  18  27   18.000 H22_C21_O6              ------CCCCCCC----COCCCCOOOCO 
52   23645 0 0 J/J7B.sdf  0.486 0.774 0.739  18  27   78.000 H20_C22_N2_O3           CCCCCC-CCCCCC----C-CCCC---C- 
53   8196  0 0 6/6QJ.sdf  0.486 0.793 0.768  17  24   55.000 H14_C19_N_O3_F          CCCCC-CCCCCCC----C-C--C--OC- 
54   40184 0 0 W/WU0.sdf  0.486 0.793 0.739  17  24   69.000 H14_C20_O4              CCCCCC--CCCCC----C-CCCC----O 
55   42084 0 0 Z/Z47.sdf  0.486 0.857 0.746  17  24   29.000 H24_C19_O5              -------CCCCCC----COCCCCOOOCO 
56   2609  0 0 2/26Q.sdf  0.474 0.867 0.760  18  28   16.000 H23_C21_N_O6            ------CCCCCCC----COCCCCOOOCO 
57   30953 0 0 P/P5G.sdf  0.472 0.828 0.739  17  25   59.000 H24_C20_O5              ---CCCCCCCCCC--C-C-CCCC-O--- 
58   14876 0 0 C/C17.sdf  0.471 0.786 0.741  16  22   42.000 H11_C17_O4_CL           C----CCCCCCCC----C-CCC---OCO 
59   24005 0 0 J/JNB.sdf  0.459 0.800 0.756  17  26   30.000 H21_C19_N_O6            ---CC--CC--CC----COCCCCOOOCO 
60   27406 0 0 M/MAX.sdf  0.459 0.862 0.757  17  26   60.000 H22_C20_O6              ---CCCCCCCCCC--C-C-CCCC-O--- 
61   31268 0 0 P/PFI.sdf  0.459 0.862 0.759  17  26   73.000 H27_C21_O4_F            CCC---CCCCCCC-OCCC---CCO---- 
62   38409 0 0 V/VNY.sdf  0.459 0.929 0.798  17  26   30.000 H24_C21_O5              ---CC--CC--CC----COCCCCOOOCO 
63   17297 0 0 D/DZN.sdf  0.450 0.706 0.744  18  30   46.000 H20_C21_O9              -CCC---C--CCC----COCCCCOOOCO 
64   39109 0 0 V/V8R.sdf  0.450 0.758 0.744  18  30   49.000 H22_C22_N2_O6           -----CCCCCCCC----C-CCCCOOOCO 
65   41853 0 0 Y/YJN.sdf  0.447 0.833 0.747  17  27   47.000 H16_C21_N2_O4           ------CCCCCCC---CCOCCCCO-OC- 
66   41809 0 0 Y/YN9.sdf  0.447 0.833 0.755  17  27   86.000 H21_C23_O3_F            -CC-CC-CCCCCC--CCC-CCCC----- 
67   16262 0 0 D/D4O.sdf  0.441 0.750 0.749  15  21   53.000 H22_C17_O4              C---CCCCCCCCC----C--CC-O-O-- 
68   16287 0 0 D/D5F.sdf  0.441 0.750 0.749  15  21   53.000 H20_C17_O4              C---CCCCCCCCC----C--CC-O-O-- 
69   4727  0 0 3/3XJ.sdf  0.439 0.844 0.777  18  31   50.000 H20_C20_N_O9_CL         ---C-C-C--CC-c--CCOCCCCOOOCO 
70   2605  0 0 2/26M.sdf  0.436 0.867 0.760  17  28   14.000 H23_C20_N_O7            -------CCCCCC----COCCCCOOOCO 
71   38272 0 0 V/VC5.sdf  0.436 0.867 0.776  17  28   55.000 H21_C23_O4_CL           ---CCCCCCCCCC------CC-C-OOCO 
72   8207  0 0 6/6QU.sdf  0.432 0.767 0.746  16  25   66.000 H11_C18_N_O4_F2         -CCC---CCCCCC----C-CCCCO-O-- 
73   42460 0 0 Z/ZZH.sdf  0.432 0.828 0.757  16  25   57.000 H20_C22_O3              CCCCCCCCCCCCC-OCC----------- 
74   23385 0 0 I/IKQ.sdf  0.429 0.786 0.773  15  22   59.000 H22_C19_O3              ---CC--CCCCCC----CO-CCC--O-O 
75   28874 0 0 N/NIU.sdf  0.429 0.786 0.762  15  22   77.000 H22_C19_O3              C---CCCCCCCCC----C-CCCC----- 
76   3408  0 0 2/2UT.sdf  0.425 0.781 0.740  17  29   34.000 H22_C22_N2_O5           CC--CCCCCCCCC-OCCC----C--O-- 
77   10716 0 0 8/8XS.sdf  0.425 0.781 0.741  17  29   78.000 H16_C23_N_O4_F          -CC-CC-CCCCCC----C-CCCC---CO 
78   33885 0 0 R/RS4.sdf  0.425 0.839 0.739  17  29  107.000 H20_C22_N2_O5           C--CCC-CCCCCC----C--CCC-OOC- 
79   38268 0 0 V/VC1.sdf  0.425 0.839 0.773  17  29   47.000 H20_C23_O4_F_CL         ---CCCCCCCCCC------CC-C-OOCO 
80   21930 0 0 H/HU7.sdf  0.422 0.778 0.741  19  36   49.000 H24_C23_N3_O9_CL        ---CC--C--CCC-OC-COCCCCOOOCO 
81   14475 0 0 B/BQF.sdf  0.421 0.800 0.743  16  26   87.000 H15_C20_N_O5            -CCC-CCCCCCCC----C-CCCC----- 
82   26164 0 0 L/LBU.sdf  0.421 0.862 0.755  16  26   74.000 H16_C19_O7              CCC---CCCCCCC----C-CCCC-O--- 
83   40416 0 0 X/XBU.sdf  0.421 0.862 0.755  16  26   74.000 H16_C19_O7              CCC---CCCCCCC----C-CCCC-O--- 
84   4732  0 0 3/3XO.sdf  0.419 0.743 0.747  18  33   53.000 H26_C21_N3_O8_CL        ---C-C-C-CCC-c---COCCCCOOOCO 
85   37238 0 0 U/UIN.sdf  0.417 0.821 0.782  15  23   85.000 H24_C20_O3              CC--CCCCCCCCC------CCCC----- 
86   40084 0 0 W/WNR.sdf  0.417 0.759 0.739  15  23   62.000 H16_C20_O3              ---CC--CCCCCC----C-CCCC---CO 
87   14292 0 0 B/BKW.sdf  0.410 0.833 0.750  16  27   50.000 H18_C21_O5_S            C---CC-CCCCCC-OC----CC-O--CO 
88   22387 0 0 I/I66.sdf  0.410 0.833 0.770  16  27  101.000 H23_C22_N_O4            CCCCCC-CCCCCC------CCCC----- 
89   3460  0 0 2/2WB.sdf  0.405 0.793 0.741  15  24   81.000 H13_C18_N_O5            C--CCC-CCCCCC----C---CC---CO 
90   6942  0 0 5/5Q6.sdf  0.405 0.793 0.761  15  24   54.000 H12_C18_N_O4_F          CCCCC---CCCCC-------CCC-OO-- 
91   3668  0 0 3/31T.sdf  0.400 0.750 0.762  16  28   64.000 H16_C21_N2_O5           CCCCCC-CCCCCC-------CCC-O--- 
92   7225  0 0 5/5IB.sdf  0.400 0.806 0.763  16  28   73.000 H16_C21_N2_O5           CCCCCCC-CCCC--OC-C---CC----- 
93   23633 0 0 J/J6T.sdf  0.400 0.806 0.742  16  28   60.000 H23_C23_N_O4            CCCCCCC---CCC----C--CCC---CO 
94   26592 0 0 L/LPW.sdf  0.400 0.806 0.739  16  28   52.000 H19_C21_N_O5_S          C---CC-CCCCCC-OC----CC-O--CO 
95   38271 0 0 V/VC4.sdf  0.400 0.867 0.738  16  28   46.000 H20_C22_N_O4_CL         --CCC-CCCCCCC----C-CCCC--O-- 
96   9962  0 0 8/85Z.sdf  0.395 0.818 0.750  17  32   66.000 H19_C26_O5_F            C-CCCCCCCCCCC--CCC----CO---- 
97   24067 0 0 J/JPN.sdf  0.395 0.767 0.763  15  25   84.000 H18_C21_O2_CL2          CCCCCC-CCCCCCc-CC----------- 
98   25764 0 0 K/KLX.sdf  0.395 0.767 0.738  15  25   62.000 H21_C20_O4_CL           CCCCCC-CCCCCC-------CCC----- 
99   14293 0 0 B/BKY.sdf  0.390 0.781 0.744  16  29   50.000 H16_C24_O5              CC---CCCCCCCC------CCCCOO--- 
100  33362 0 0 R/R4G.sdf  0.390 0.839 0.764  16  29   36.000 H20_C20_O9              -CCC------CC-----COCCCCOOOCO 
101  7962  0 0 6/6JP.sdf  0.389 0.786 0.738  14  22   41.000 H14_C16_O6              C-C--C-CCCCCC-OC-C----CO---- 
102  21940 0 0 H/HUL.sdf  0.389 0.786 0.741  14  22   48.000 H12_C16_O6              CCCCCC-----------COCCCC--O-O 
103  23665 0 0 J/J8D.sdf  0.389 0.786 0.738  14  22   37.000 H12_C16_O6              CCCCCC-----------COCCCC--O-O 
104  24599 0 0 J/JXY.sdf  0.389 0.786 0.748  14  22   49.000 H16_C17_O5              CCCCCC-----------COC-CC-OO-O 
105  16289 0 0 D/D5H.sdf  0.385 0.862 0.752  15  26   65.000 H18_C20_N_O4_F          C---CC-CCCCCC------CCC-O--CO 
106  16832 0 0 D/DLW.sdf  0.385 0.800 0.755  15  26   64.000 H23_C22_N_O3            C---CCC--CCCC-OCCC--CCC----- 
107  32678 0 0 Q/QZZ.sdf  0.385 0.800 0.747  15  26   65.000 H14_C20_N2_O4           C-C-C--CCCCCC-OC-C-C------CO 
108  39071 0 0 V/VIY.sdf  0.385 0.800 0.738  15  26   64.000 H20_C20_N_O4_CL         CCCCCC-CCCCCC-------CCC----- 
109  5263  0 0 4/4CD.sdf  0.378 0.759 0.755  14  23   44.000 H18_C18_N_O3_CL         -CCCC--C---CC----C-CCCCOO--- 
110  22252 0 0 H/HZS.sdf  0.378 0.821 0.742  14  23   73.000 H24_C19_O4              -CC---CCCCCCC----C-CCCC----- 
111  33989 0 0 R/RWF.sdf  0.378 0.821 0.739  14  23   68.000 H16_C19_O4              CC-CCCCCCCCCC----C----C----- 
112  35335 0 0 S/SWF.sdf  0.378 0.821 0.739  14  23   68.000 H16_C19_O4              CC-CCCCCCCCCC----C----C----- 
113  36969 0 0 U/U03.sdf  0.378 0.821 0.746  14  23   51.000 H18_C19_O4              CC--CCCCCCCCC----C----C---C- 
114  39531 0 0 W/WRS.sdf  0.378 0.821 0.739  14  23   68.000 H18_C19_O4              CC-CCCCCCCCCC----C----C----- 
115  39530 0 0 W/WRR.sdf  0.378 0.821 0.739  14  23   68.000 H18_C19_O4              CC-CCCCCCCCCC----C----C----- 
116  17112 0 0 D/DTX.sdf  0.375 0.719 0.747  15  27   88.000 H34_C23_O4              CCC-CC-CCCCCC----C---CC--O-- 
117  2194  0 0 1/1W3.sdf  0.368 0.793 0.744  14  24   49.000 H18_C20_O4              C----CCCCCCCC----CO--CC--O-- 
118  19162 0 0 F/FIJ.sdf  0.368 0.793 0.755  14  24   79.000 H18_C18_O4_CL2          CCCCC--C----C----C-CCCCOO--- 
119  24063 0 0 J/JPJ.sdf  0.368 0.733 0.753  14  24   39.000 H16_C20_O2_CL2          CCCCCC-CCCCCCc-C------------ 
120  26622 0 0 L/LRG.sdf  0.368 0.793 0.750  14  24   74.000 H18_C21_O3              CCCC-C-CCCCCC-OCC----------- 
121  7104  0 0 5/5V8.sdf  0.366 0.750 0.738  15  28   59.000 H24_C22_N2_O4           -CCCCCC-CCCCC----CO--CC----- 
122  13486 0 0 A/AJ9.sdf  0.366 0.750 0.746  15  28   46.000 H27_C24_N_O3            C----CCCCC-CC--C-C-CCC---OC- 
123  14610 0 0 B/BUF.sdf  0.366 0.697 0.739  15  28   76.000 H34_C24_O4              CC-CC--CCCCCC----C--CCC-O--- 
124  23518 0 0 J/J24.sdf  0.366 0.806 0.756  15  28   92.000 H23_C22_N_O5            CCCCCC-CCCCCC------CC-C----- 
125  33264 0 0 Q/Q30.sdf  0.366 0.750 0.746  15  28   98.000 H34_C23_O5              CCC-CC-CCCCCC----C---CC--O-- 
126  15240 0 0 C/CC2.sdf  0.359 0.767 0.790  14  25   55.000 H18_C22_O3              C---CCCCCCCCC----C---CC---C- 
127  16823 0 0 D/DLK.sdf  0.359 0.767 0.762  14  25   66.000 H21_C21_N_O3            C---CCC--CCCC-OC-C--CCC----- 
128  22275 0 0 H/HWL.sdf  0.357 0.781 0.740  15  29   46.000 H25_C24_N_O4            CC----C-CCCCC----COCCCC--O-- 
129  22329 0 0 I/I28.sdf  0.357 0.781 0.755  15  29   52.000 H27_C24_N_O4            -CCCCCC-CCCCC----CO--CC----- 
130  34067 0 0 R/R4Q.sdf  0.356 0.848 0.797  16  33   57.000 H21_C24_N_O6_F_CL       CCCCCC-CCCCCCcOCC----------- 
131  2154  0 0 1/1UW.sdf  0.351 0.786 0.745  13  22   31.000 H14_C18_O4              CCCCCC-----------COCCCC--O-- 
132  31866 0 0 P/PY9.sdf  0.351 0.724 0.742  13  22   52.000 H19_C18_N_O3            -CCCC--C---CC----C-CC-C-OO-- 
133  32294 0 0 Q/QC8.sdf  0.349 0.758 0.738  15  30   73.000 H23_C23_N2_O4_F         CCCCCC-CCCCCC-------CC-O---- 
134  38726 0 0 V/VED.sdf  0.349 0.871 0.767  15  30   74.000 H18_C24_O6              CC--CC-CCCCCC-OC----CCC----- 
135  15961 0 0 C/CWU.sdf  0.342 0.759 0.757  13  23   66.000 H16_C18_O5              CC-CCCCCCCCCC---------C----- 
136  42358 0 0 Z/ZT4.sdf  0.342 0.759 0.757  13  23   66.000 H14_C18_O5              CC-CCCCCCCCCC---------C----- 
137  42357 0 0 Z/ZT2.sdf  0.342 0.759 0.757  13  23   66.000 H12_C18_O5              CC-CCCCCCCCCC---------C----- 
138  15489 0 0 C/CJD.sdf  0.341 0.788 0.738  15  31   75.000 H24_C22_N2_O5_CL2       CCCCCCCCC---C----C-CC---O-C- 
139  39588 0 0 W/WYF.sdf  0.333 0.750 0.757  14  28   53.000 H18_C21_N2_O5           ---CCC--C--CC----CO-CCCOO--O 
140  6594  0 0 5/5EY.sdf  0.326 0.839 0.765  14  29   60.000 H20_C22_O7              C----C-CCCCCC----COCC-C---C- 
141  17781 0 0 E/EE2.sdf  0.326 0.839 0.759  14  29   57.000 H20_C22_O7              CC-----CCCCCC----COCC-C---C- 
142  15298 0 0 C/CDQ.sdf  0.325 0.767 0.743  13  25   64.000 H14_C18_N_O5_CL         CCCCCC-------c-----CC-CO--CO 
143  39585 0 0 W/WY5.sdf  0.318 0.812 0.754  14  30   65.000 H26_C25_O5              CC--CC-C---CC----C-CC-C-O-CO 
144  15222 0 0 C/CBJ.sdf  0.317 0.800 0.737  13  26   61.000 H12_C18_N_O6_BR         CCCCCC------C------CCCCO-O-- 
145  26291 0 0 L/LFW.sdf  0.316 0.786 0.743  12  22   32.000 H11_C17_O4_I            CC---C-CCCCCC----CO---C----- 
146  34928 0 0 S/SH7.sdf  0.316 0.786 0.743  12  22   32.000 H11_C17_O4_CL           CC---C-CCCCCC----CO---C----- 
147  17505 0 0 E/E4R.sdf  0.310 0.719 0.743  13  27   80.000 H34_C23_O4              -C--CC-CCCCCC----C-C--CO---- 
148  34159 0 0 R/R8B.sdf  0.310 0.774 0.753  13  27   30.000 H21_C18_N_O8            ----CC-C---CC------CCCCOO-CO 
149  36675 0 0 T/TQM.sdf  0.310 0.833 0.766  13  27   52.000 H13_C22_O3_F_S          CCCCCC-C---CC----C----C---CO 
150  40861 0 0 X/XPD.sdf  0.295 0.727 0.743  13  29   50.000 H20_C21_N2_O4_F_CL      CCCCCCC-CC-CC---------CO---- 
[ATOM_MATCHING]
1    |1 5|2 13|3 11|4 9|5 7|6 8|7 3|8 2|9 1|10 15|11 16|12 17|13 18|14 14|15 4|16 19|17 20|18 21|19 22|20 23|21 24|22 25|23 26|24 6|25 10|26 12|27 27|28 28
2    |1 12|2 13|3 14|4 9|5 8|6 11|7 7|8 4|9 3|10 2|11 1|12 6|13 5|14 10|15 26|16 27|17 28|18 15|19 20|20 19|21 18|22 17|23 16|24 21|25 22|26 24
3    |1 17|2 2|3 28|4 6|5 1|6 16|7 15|8 12|9 11|10 10|11 9|12 14|13 13|17 7|18 20|19 23|20 4|21 22|22 21|23 3|24 27|25 25|26 26|27 5|28 24
4    |1 14|2 4|3 6|4 7|5 16|6 15|7 5|8 9|9 10|10 22|11 20|12 23|13 21|14 31|15 30|18 13|19 24|20 2|21 12|22 11|23 1|24 26|25 27|26 25|27 3|28 28
5    |1 13|2 25|3 24|4 23|5 15|6 14|7 16|8 17|9 18|10 19|11 20|12 21|13 22|18 7|20 4|21 12|22 10|23 8|24 9|26 11|27 2|28 3
6    |2 3|3 4|4 5|5 6|6 7|7 10|8 12|9 13|10 14|11 15|12 16|13 17|15 19|16 22|18 24|19 25|20 26|21 29|22 31|23 33|24 34|25 30|26 32|27 27|28 28
7    |1 12|4 9|5 10|6 11|8 7|9 2|10 3|11 4|12 5|13 6|18 15|19 16|20 17|21 20|22 22|23 24|24 25|25 21|26 23|27 18|28 19
8    |2 25|3 8|4 22|5 7|6 21|7 28|8 29|9 13|10 12|11 11|12 10|13 30|18 5|19 16|20 1|21 2|22 3|23 4|24 19|25 20|26 18|27 6|28 26
9    |1 7|2 9|3 11|4 2|5 1|6 8|7 15|8 5|10 25|11 23|12 24|13 13|18 3|19 4|20 20|21 19|22 17|23 18|24 10|25 22|26 12|27 21|28 6
10   |3 4|4 18|5 17|8 2|9 16|10 13|11 12|12 1|13 11|14 29|17 15|18 20|19 25|20 19|21 6|22 10|23 8|24 9|25 23|26 7|27 3|28 24
11   |2 16|3 15|4 14|8 10|9 5|10 6|11 7|12 8|13 9|18 18|19 19|20 2|21 1|22 4|23 23|24 24|25 21|26 22|27 3|28 20
12   |2 14|3 15|5 18|8 20|9 21|10 22|11 23|12 24|13 25|14 1|18 2|19 11|20 10|21 8|22 6|23 4|24 5|25 9|26 7|27 12|28 13
13   |1 3|2 23|3 12|4 7|5 5|6 4|7 24|8 25|9 6|10 11|11 10|12 9|13 8|18 2|20 18|21 19|22 20|23 21|24 22|27 1
14   |3 12|4 7|5 4|8 10|9 8|10 11|11 5|12 1|13 2|17 19|18 18|19 22|20 17|21 15|22 14|23 16|24 25|25 24|26 23|27 20|28 26
15   |3 15|4 10|5 11|8 4|9 26|10 7|11 25|12 6|13 5|17 29|18 17|19 20|20 2|21 19|22 18|23 1|24 24|25 22|26 23|27 3|28 21
16   |2 17|3 16|4 15|8 11|9 8|10 7|11 6|12 9|13 10|17 1|18 19|19 20|20 21|21 24|22 26|23 28|24 29|25 25|26 27|27 22|28 23
17   |1 16|2 14|3 13|4 12|5 11|7 9|8 8|9 7|10 5|11 2|12 3|13 4|18 17|20 19|21 23|22 21|23 20|25 24|26 22
18   |1 7|2 12|3 11|4 10|5 9|6 8|8 19|9 20|10 21|11 22|12 23|13 24|14 14|18 4|20 2|21 1|22 6|23 5|27 15
19   |1 18|2 8|3 3|4 10|5 16|6 19|7 2|9 4|10 6|11 14|12 7|13 5|15 24|16 1|18 20|20 9|21 11|22 13|23 15|26 23
20   |3 2|4 3|5 5|8 4|9 7|10 6|11 11|12 12|13 10|18 24|19 23|20 20|21 18|22 16|23 15|24 14|25 19|26 17|27 21|28 22
21   |1 18|2 8|3 3|4 10|5 16|6 19|7 2|9 4|10 6|11 14|12 7|13 5|15 24|16 1|18 20|20 9|21 11|22 13|23 15|26 23
22   |1 10|2 11|3 12|4 13|5 15|6 4|8 1|9 3|10 19|11 18|12 2|13 17|18 9|20 20|21 21|22 7|23 8|26 22|27 6|28 27
23   |2 21|3 17|4 16|5 4|6 18|7 6|9 10|10 9|11 13|12 7|13 12|16 15|18 22|19 5|20 24|21 23|22 25|23 26|24 28|25 30|26 29
24   |3 15|4 14|5 25|8 19|9 20|10 21|11 22|12 23|13 24|18 6|19 7|20 2|21 3|22 4|23 5|24 8|25 10|26 9|27 1
25   |1 16|2 17|3 18|4 19|5 14|6 15|7 13|8 20|9 21|10 22|11 25|12 24|13 23|15 26|16 27|21 3|22 2|23 1|25 8|26 7
26   |2 7|3 8|5 11|8 13|9 14|10 15|11 16|12 17|13 18|14 31|18 5|19 29|20 2|21 1|22 4|23 6|24 26|25 28|26 27|27 3|28 30
27   |1 10|2 11|3 12|4 7|5 8|6 9|7 13|8 14|9 15|10 16|11 17|12 18|13 19|16 26|18 1|20 3|21 4|22 5|23 6|28 25
28   |2 11|3 16|4 15|8 17|9 18|10 19|11 20|12 21|13 22|18 8|19 6|20 3|21 2|22 10|23 9|24 29|25 4|26 1|27 5|28 7
29   |1 12|2 20|3 21|4 22|5 11|7 1|8 2|9 3|10 4|11 6|12 8|13 10|15 27|16 7|18 13|20 18|21 16|22 15|23 14|26 29
30   |1 12|2 11|3 10|4 9|5 8|6 13|7 7|8 4|9 3|10 2|11 1|12 6|13 5|18 14|20 18|21 17|22 16|23 15|27 20
31   |3 12|4 7|5 4|8 10|9 2|10 1|11 5|12 32|13 8|17 31|18 18|19 22|20 17|21 15|22 14|23 16|24 25|25 24|26 23|27 20|28 26
32   |1 5|2 4|3 7|4 8|5 9|6 10|7 11|8 12|9 13|10 14|11 15|12 16|13 17|15 18|16 22|18 6|23 1
33   |1 3|2 24|3 13|4 12|5 5|6 4|9 7|10 8|11 9|12 10|13 11|18 2|20 18|21 17|22 16|23 15|24 14|27 19
34   |1 13|2 1|3 2|4 3|5 10|6 12|9 4|10 11|11 5|12 7|13 6|18 14|20 20|21 19|22 18|23 17|24 16|27 21
35   |2 8|3 9|4 10|5 11|6 12|7 13|10 15|12 19|18 1|19 25|20 5|21 4|22 3|23 2|24 22|25 24|26 23|27 6|28 26
36   |2 14|3 15|4 16|5 17|6 18|7 19|11 28|12 23|18 1|19 10|20 9|21 7|22 5|23 3|24 4|25 8|26 6|27 11|28 12
37   |1 8|2 10|3 12|4 13|5 14|6 9|7 15|8 16|9 17|10 19|11 23|12 22|13 20|15 24|16 25|17 26|21 4|22 5|23 6
38   |1 9|2 14|3 13|4 12|5 11|6 10|8 16|9 19|10 18|11 25|12 17|13 26|15 24|16 20|18 3|20 2|21 1|22 28|23 27|26 29
39   |2 6|3 7|5 24|6 25|8 21|9 12|10 13|11 18|12 19|13 20|18 28|19 29|20 2|21 1|22 4|23 33|24 34|25 31|26 32|27 3|28 30
40   |1 17|2 9|3 8|4 10|5 11|6 18|7 2|9 5|10 3|11 12|12 4|13 6|18 19|20 16|21 15|22 13|23 7|26 23
41   |7 14|8 15|9 16|10 17|11 18|12 19|13 20|18 1|19 9|20 8|21 6|22 4|23 2|24 3|25 7|26 5|27 10|28 11
42   |2 9|3 8|4 7|8 15|9 14|10 20|11 19|12 18|13 17|18 1|19 30|20 5|21 4|22 3|23 2|24 25|25 27|26 26|27 6|28 29
43   |1 10|4 15|5 16|6 11|7 17|8 18|9 19|10 24|11 22|12 21|13 20|16 26|18 9|20 7|21 5|22 3|23 4|25 6
44   |1 10|4 15|5 16|6 11|7 17|8 18|9 19|10 24|11 22|12 21|13 20|16 26|18 9|20 7|21 5|22 3|23 4|25 6
45   |2 15|3 13|4 12|5 10|6 11|7 9|10 1|12 6|18 18|19 27|20 22|21 21|22 20|23 19|24 24|25 26|26 25|27 23|28 29
46   |3 18|4 17|5 16|8 14|9 22|10 23|11 11|12 12|13 13|18 5|19 25|20 1|21 2|22 3|23 4|24 30|25 32|26 31|27 6|28 27
47   |1 3|2 7|3 24|4 8|5 2|6 19|8 13|9 14|10 15|11 16|12 18|13 1|15 26|16 17|18 20|20 6|21 22|22 4|23 21
48   |5 12|6 11|8 5|9 7|10 19|11 20|12 3|13 4|15 37|16 21|17 23|18 13|19 31|20 14|21 15|22 16|23 17|24 32|25 34|26 33|27 18|28 36
49   |1 4|2 8|3 9|4 30|5 10|6 3|8 12|9 15|10 14|11 21|12 27|13 24|16 25|17 20|18 2|20 1|21 5|22 6|23 7
50   |3 1|4 20|5 19|8 3|9 27|10 5|11 4|12 24|13 23|18 17|19 16|20 13|21 11|22 10|23 7|25 12|26 9|27 14|28 15
51   |7 15|8 16|9 17|10 18|11 19|12 20|13 21|18 11|19 8|20 7|21 5|22 3|23 2|24 1|25 6|26 4|27 9|28 10
52   |1 3|2 17|3 18|4 19|5 1|6 2|8 22|9 23|10 4|11 5|12 6|13 7|18 10|20 12|21 13|22 14|23 15|27 16
53   |1 4|2 5|3 6|4 7|5 8|7 9|8 10|9 18|10 17|11 14|12 15|13 16|18 3|20 1|23 21|26 12|27 24
54   |1 2|2 18|3 17|4 16|5 9|6 1|9 11|10 12|11 13|12 14|13 15|18 3|20 5|21 6|22 7|23 8|28 36
55   |8 19|9 20|10 24|11 23|12 22|13 21|18 1|19 10|20 5|21 4|22 3|23 2|24 7|25 9|26 8|27 6|28 11
56   |7 13|8 12|9 9|10 8|11 7|12 10|13 11|18 18|19 19|20 20|21 23|22 25|23 27|24 28|25 24|26 26|27 21|28 22
57   |4 4|5 3|6 20|7 2|8 1|9 19|10 18|11 10|12 17|13 16|16 11|18 12|20 7|21 14|22 8|23 9|25 23
58   |1 10|6 11|7 15|8 16|9 17|10 18|11 19|12 20|13 22|18 4|20 6|21 9|22 2|26 1|27 7|28 8
59   |4 8|5 2|8 5|9 4|12 26|13 21|18 9|19 17|20 13|21 12|22 11|23 10|24 20|25 18|26 19|27 14|28 15
60   |4 9|5 8|6 12|7 7|8 6|9 1|10 2|11 3|12 4|13 5|16 26|18 15|20 17|21 18|22 19|23 20|25 23
61   |1 14|2 16|3 18|7 12|8 10|9 11|10 2|11 3|12 8|13 9|15 4|16 5|17 7|18 15|22 24|23 25|24 26
62   |4 20|5 15|8 18|9 17|12 26|13 21|18 11|19 4|20 3|21 5|22 7|23 9|24 10|25 6|26 8|27 2|28 1
63   |2 13|3 14|4 15|8 22|11 30|12 24|13 21|18 11|19 4|20 3|21 5|22 7|23 9|24 10|25 6|26 8|27 2|28 1
64   |6 9|7 17|8 18|9 19|10 20|11 21|12 22|13 23|18 11|20 4|21 5|22 14|23 12|24 13|25 6|26 15|27 2|28 3
65   |7 1|8 2|9 3|10 4|11 5|12 6|13 7|17 14|18 22|19 23|20 16|21 17|22 18|23 20|24 21|26 19|27 15
66   |2 18|3 24|5 6|6 25|8 26|9 15|10 13|11 2|12 14|13 16|16 12|17 23|18 4|20 20|21 17|22 21|23 11
67   |1 13|5 15|6 14|7 6|8 8|9 1|10 9|11 3|12 2|13 5|18 12|21 10|22 7|24 19|26 18
68   |1 9|5 11|6 10|7 5|8 1|9 15|10 14|11 3|12 2|13 17|18 8|21 6|22 4|24 19|26 18
69   |4 3|6 24|8 22|11 13|12 6|14 25|17 14|18 16|19 4|20 18|21 30|22 29|23 28|24 15|25 9|26 11|27 31|28 17
70   |8 12|9 9|10 8|11 7|12 10|13 11|18 18|19 19|20 20|21 23|22 25|23 27|24 28|25 24|26 26|27 21|28 22
71   |4 20|5 12|6 11|7 13|8 14|9 15|10 16|11 17|12 18|13 19|20 24|21 2|23 6|25 1|26 5|27 25|28 28
72   |2 8|3 7|4 6|8 4|9 10|10 11|11 1|12 2|13 3|18 17|20 24|21 22|22 20|23 18|24 19|26 21
73   |1 22|2 23|3 24|4 25|5 20|6 21|7 19|8 18|9 15|10 14|11 13|12 16|13 17|15 12|16 8|17 7
74   |4 14|5 10|8 11|9 15|10 18|11 4|12 3|13 16|18 19|19 20|21 8|22 6|23 5|26 21|28 22
75   |1 6|5 1|6 7|7 15|8 9|9 10|10 11|11 12|12 13|13 14|18 5|20 21|21 20|22 19|23 18
76   |1 3|2 5|5 12|6 2|7 14|8 15|9 16|10 17|11 18|12 19|13 20|15 21|16 22|17 23|18 4|23 8|26 10
77   |2 21|3 2|5 13|6 17|8 20|9 3|10 6|11 5|12 7|13 4|18 9|20 8|21 27|22 28|23 10|27 18|28 25
78   |1 6|4 5|5 1|6 2|8 7|9 9|10 16|11 17|12 18|13 19|18 8|21 15|22 14|23 10|25 28|26 25|27 21
79   |4 21|5 12|6 11|7 13|8 14|9 15|10 16|11 17|12 19|13 20|20 25|21 2|23 6|25 1|26 5|27 26|28 29
80   |4 25|5 12|8 20|11 4|12 5|13 6|15 19|16 10|18 11|19 30|20 29|21 9|22 8|23 13|24 36|25 34|26 35|27 31|28 33
81   |2 22|3 13|4 15|6 12|7 10|8 7|9 8|10 9|11 14|12 6|13 19|18 2|20 3|21 4|22 5|23 25
82   |1 19|2 17|3 15|7 8|8 7|9 1|10 2|11 3|12 5|13 6|18 20|20 22|21 23|22 25|23 26|25 24
83   |1 19|2 17|3 15|7 8|8 7|9 1|10 2|11 3|12 5|13 6|18 20|20 22|21 23|22 25|23 26|25 24
84   |4 3|6 25|8 23|10 7|11 8|12 10|14 26|18 19|19 1|20 32|21 31|22 30|23 29|24 13|25 4|26 11|27 33|28 17
85   |1 6|2 23|5 1|6 7|7 15|8 9|9 10|10 11|11 12|12 13|13 14|20 18|21 19|22 20|23 21
86   |4 2|5 1|8 21|9 22|10 8|11 9|12 10|13 23|18 15|20 16|21 17|22 6|23 4|27 18|28 20
87   |1 14|5 18|6 19|8 20|9 21|10 22|11 23|12 26|13 27|15 24|16 25|21 5|22 10|24 13|27 2|28 3
88   |1 8|2 9|3 11|4 12|5 13|6 7|8 16|9 17|10 18|11 19|12 20|13 21|20 27|21 26|22 25|23 24
89   |1 3|4 14|5 13|6 2|8 16|9 17|10 18|11 22|12 23|13 24|18 4|22 6|23 5|27 10|28 12
90   |1 6|2 7|3 8|4 9|5 10|9 13|10 14|11 16|12 17|13 18|21 23|22 11|23 4|25 24|26 22
91   |1 11|2 12|3 13|4 17|5 16|6 15|8 23|9 24|10 25|11 26|12 27|13 28|21 2|22 1|23 8|25 3
92   |1 8|2 7|3 6|4 5|5 23|6 16|7 22|9 20|10 21|11 4|12 15|15 3|16 2|18 9|22 11|23 10
93   |1 2|2 1|3 20|4 19|5 18|6 3|7 22|11 5|12 4|13 24|18 21|21 13|22 12|23 11|27 17|28 28
94   |1 15|5 19|6 20|8 21|9 22|10 23|11 24|12 27|13 28|15 25|16 26|21 6|22 11|24 14|27 2|28 1
95   |3 23|4 11|5 12|7 13|8 14|9 15|10 16|11 17|12 18|13 19|18 8|20 2|21 3|22 4|23 6|26 5
96   |1 15|3 17|4 8|5 9|6 10|7 20|8 21|9 22|10 23|11 24|12 25|13 26|16 28|17 29|18 14|23 13|24 19
97   |1 6|2 7|3 3|4 2|5 4|6 5|8 15|9 10|10 11|11 12|12 13|13 14|14 1|16 18|17 19
98   |1 19|2 18|3 8|4 20|5 7|6 6|8 10|9 11|10 12|11 13|12 14|13 15|21 2|22 17|23 1
99   |1 13|2 12|6 8|7 7|8 4|9 3|10 2|11 1|12 6|13 5|20 20|21 21|22 17|23 18|24 28|25 29
100  |2 16|3 15|4 14|11 7|12 8|18 18|19 19|20 20|21 24|22 26|23 28|24 29|25 25|26 27|27 21|28 23
101  |1 2|3 10|6 1|8 14|9 15|10 16|11 18|12 21|13 22|15 19|16 20|18 4|23 5|24 6
102  |1 11|2 22|3 15|4 14|5 13|6 12|18 10|19 19|20 4|21 3|22 8|23 9|26 20|28 18
103  |1 9|2 8|3 7|4 3|5 4|6 5|18 10|19 11|20 12|21 19|22 20|23 22|26 21|28 15
104  |1 2|2 15|3 3|4 16|5 17|6 4|18 1|19 20|20 9|22 13|23 14|25 19|26 22|28 18
105  |1 15|5 13|6 14|8 5|9 12|10 9|11 8|12 7|13 6|20 20|21 19|22 24|24 18|27 21|28 23
106  |1 21|5 1|6 22|7 6|10 13|11 10|12 8|13 5|15 26|16 3|17 7|18 20|21 18|22 19|23 14
107  |1 10|3 15|5 14|8 3|9 11|10 9|11 13|12 8|13 2|15 26|16 20|18 5|20 12|27 19|28 25
108  |1 2|2 1|3 5|4 4|5 3|6 19|8 22|9 24|10 9|11 10|12 11|13 12|21 17|22 18|23 13
109  |2 13|3 12|4 11|5 2|8 7|12 6|13 14|18 16|20 17|21 9|22 18|23 10|24 19|25 20
110  |2 13|3 14|7 2|8 3|9 4|10 5|11 6|12 7|13 8|18 10|20 16|21 17|22 18|23 11
111  |1 1|2 19|4 11|5 13|6 14|7 2|8 6|9 7|10 8|11 9|12 10|13 12|18 15|23 16
112  |1 15|2 20|4 22|5 12|6 13|7 5|8 6|9 7|10 8|11 9|12 10|13 11|18 16|23 17
113  |1 4|2 18|5 1|6 5|7 12|8 6|9 7|10 8|11 9|12 10|13 11|18 3|23 15|27 19
114  |1 1|2 19|4 11|5 13|6 14|7 2|8 6|9 7|10 8|11 9|12 10|13 12|18 15|23 16
115  |1 1|2 19|4 11|5 13|6 14|7 2|8 6|9 7|10 8|11 9|12 10|13 12|18 15|23 16
116  |1 7|2 8|3 14|5 10|6 9|8 19|9 22|10 24|11 25|12 26|13 20|18 6|22 2|23 3|26 1
117  |1 3|6 2|7 15|8 16|9 17|10 18|11 20|12 22|13 24|18 9|19 10|22 6|23 8|26 7
118  |1 17|2 16|3 15|4 9|5 10|8 13|13 12|18 2|20 4|21 18|22 5|23 6|24 22|25 21
119  |1 6|2 4|3 3|4 2|5 8|6 7|8 10|9 11|10 16|11 15|12 14|13 13|14 1|16 18
120  |1 21|2 22|3 23|4 24|6 20|8 18|9 15|10 14|11 13|12 16|13 17|15 12|16 8|17 7
121  |2 3|3 2|4 1|5 20|6 10|7 21|9 11|10 12|11 13|12 27|13 28|18 15|19 22|22 19|23 16
122  |1 3|6 8|7 24|8 25|9 26|10 27|12 29|13 30|16 31|18 2|20 11|21 4|22 6|26 14|27 7
123  |1 21|2 20|4 3|5 4|8 6|9 13|10 12|11 10|12 9|13 8|18 22|21 25|22 24|23 23|25 26
124  |1 8|2 9|3 11|4 12|5 13|6 7|8 16|9 17|10 18|11 19|12 20|13 21|20 28|21 27|23 24
125  |1 14|2 19|3 20|5 11|6 12|8 3|9 24|10 23|11 22|12 6|13 5|18 15|22 17|23 16|26 27
126  |1 6|5 11|6 12|7 15|8 16|9 17|10 18|11 19|12 20|13 21|18 5|22 1|23 3|27 14
127  |1 1|5 14|6 15|7 3|10 19|11 20|12 4|13 16|15 25|16 21|18 11|21 9|22 10|23 5
128  |1 25|2 24|7 16|9 17|10 18|11 19|12 20|13 21|18 26|19 3|20 7|21 5|22 2|23 4|26 6
129  |2 13|3 14|4 15|5 17|6 26|7 18|9 20|10 21|11 22|12 24|13 25|18 4|19 11|22 10|23 5
130  |1 10|2 11|3 12|4 13|5 8|6 9|8 6|9 16|10 17|11 3|12 4|13 5|14 33|15 27|16 2|17 1
131  |1 11|2 8|3 7|4 6|5 9|6 10|18 12|19 13|20 14|21 19|22 20|23 22|26 21
132  |2 18|3 7|4 17|5 6|8 10|12 9|13 13|18 15|20 3|21 2|23 12|25 21|26 22
133  |1 13|2 12|3 11|4 2|5 15|6 14|8 20|9 21|10 3|11 4|12 5|13 22|21 30|22 25|24 23
134  |1 24|2 10|5 23|6 7|8 6|9 22|10 5|11 4|12 3|13 20|15 29|16 21|21 1|22 17|23 12
135  |1 8|2 3|4 17|5 16|6 9|7 18|8 10|9 7|10 12|11 11|12 6|13 5|23 2
136  |1 10|2 5|4 18|5 13|6 7|7 14|8 8|9 9|10 12|11 11|12 6|13 4|23 1
137  |1 10|2 5|4 14|5 13|6 7|7 15|8 8|9 9|10 12|11 11|12 6|13 4|23 1
138  |1 2|2 1|3 13|4 12|5 11|6 3|7 26|8 10|9 27|13 29|18 4|20 6|21 21|25 22|27 17
139  |4 14|5 13|6 15|9 9|12 18|13 17|18 21|19 8|21 24|22 23|23 22|24 6|25 12|28 10
140  |1 9|6 8|8 10|9 7|10 3|11 1|12 2|13 5|18 12|19 28|20 20|21 18|23 11|27 22
141  |1 6|2 4|8 7|9 3|10 1|11 2|12 5|13 10|18 11|19 28|20 20|21 18|23 12|27 22
142  |1 4|2 5|3 6|4 1|5 2|6 3|14 25|20 17|21 12|23 8|24 9|27 18|28 20
143  |1 12|2 10|5 17|6 16|8 19|12 23|13 22|18 13|20 3|21 2|23 14|25 1|27 4|28 6
144  |1 14|2 15|3 16|4 17|5 22|6 23|13 20|20 11|21 5|22 3|23 2|24 1|26 4
145  |1 8|2 11|6 7|8 23|9 24|10 25|11 26|12 27|13 28|18 9|19 10|23 14
146  |1 8|2 11|6 7|8 23|9 24|10 25|11 26|12 27|13 28|18 9|19 10|23 14
147  |2 16|5 12|6 13|8 11|9 6|10 5|11 3|12 2|13 1|18 21|20 24|23 18|24 4
148  |5 9|6 13|8 7|12 5|13 6|20 25|21 17|22 16|23 19|24 20|25 18|27 26|28 27
149  |1 1|2 17|3 18|4 19|5 20|6 21|8 2|12 4|13 3|18 14|23 15|27 11|28 12
150  |1 5|2 15|3 13|4 12|5 4|6 2|7 18|9 9|10 21|12 20|13 19|23 7|24 24
[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  +3.07948 +0.142676 +0.989769 +0.000000 +3.141593 +26.07298 -19.54560  +0.00000
2     26  +2.49373 +0.057057 +0.998371 +0.000000 +3.141593 +26.32800 -19.59138  +0.00000
3     25  +2.18406 +0.000000 +0.000000 +1.000000 +3.086742 +25.38666 -19.36431  +0.00000
4     26  +2.04783 +0.000000 +0.000000 +1.000000 +2.915211 +26.95099 -19.47102  +0.00000
5     22  +1.14537 +0.000000 +0.000000 +1.000000 +2.837426 +25.12989 -18.94806  +0.00000
6     25  +1.34535 +0.062359 +0.998054 +0.000000 +3.141593 +26.23754 -19.81865  +0.00000
7     21  +1.29756 +0.000000 +0.000000 +1.000000 +2.900609 +25.01338 -19.33309  +0.00000
8     23  +1.61816 -0.048783 +0.998809 +0.000000 +3.141593 +25.76364 -19.59962  +0.00000
9     23  +2.06642 +0.000000 +0.000000 +1.000000 +2.978889 +26.99711 -19.15979  +0.00000
10    22  +2.89962 +0.252242 +0.967664 +0.000000 +3.141593 +26.14559 -19.87949  +0.00000
11    20  +1.51075 +0.000000 +0.000000 +1.000000 +2.926551 +24.97715 -19.57270  +0.00000
12    21  +1.65938 +0.000000 +0.000000 +1.000000 +3.046497 +25.78168 -19.38868  +0.00000
13    20  +1.83662 +0.000000 +0.000000 +1.000000 +2.587720 +24.70708 -18.49733  +0.00000
14    21  +1.83841 +0.051052 +0.998696 +0.000000 +3.141593 +26.21790 -19.47394  +0.00000
15    21  +2.13599 +0.000000 +0.000000 +1.000000 +3.002154 +26.22192 -19.41974  +0.00000
16    21  +2.31950 +0.220162 +0.975463 +0.000000 +3.141593 +26.58222 -19.73689  +0.00000
17    19  +1.82941 +0.000000 +0.000000 +1.000000 +2.989211 +26.06448 -19.59344  +0.00000
18    19  +1.99239 -0.000000 -0.000000 +1.000000 -0.640193 +25.93604 -19.01493  +0.00000
19    20  +1.87246 +0.000000 +0.000000 +1.000000 +2.942460 +26.02589 -19.88372  +0.00000
20    20  +1.29959 +0.000000 +0.000000 +1.000000 +2.848945 +25.43771 -19.70726  +0.00000
21    20  +1.87246 +0.000000 +0.000000 +1.000000 +2.942460 +26.02589 -19.88372  +0.00000
22    20  +2.49811 -0.000000 -0.000000 +1.000000 -0.346803 +25.27417 -19.99015  +0.00000
23    21  +2.22902 +0.059181 +0.998247 +0.000000 +3.141593 +26.23861 -20.35690  +0.00000
24    19  +1.04824 +0.170376 +0.985379 +0.000000 +3.141593 +25.19546 -19.94757  +0.00000
25    20  +2.59748 +0.000000 +0.000000 +1.000000 +2.839495 +24.95391 -19.48013  +0.00000
26    21  +1.65940 +0.000000 +0.000000 +1.000000 +3.006421 +26.45271 -19.52454  +0.00000
27    20  +2.43620 +0.983230 +0.182367 +0.000000 +3.141593 +26.40064 -18.95862  +0.00000
28    20  +2.20772 -0.000000 -0.000000 +1.000000 -0.437730 +26.14803 -19.52968  +0.00000
29    20  +2.33560 -0.000000 -0.000000 +1.000000 -0.203442 +27.05143 -19.94823  +0.00000
30    19  +2.00051 -0.386792 +0.922167 +0.000000 +3.141593 +25.50079 -18.87588  +0.00000
31    21  +1.31522 +0.997366 -0.072533 +0.000000 +3.141593 +26.94228 -19.37598  +0.00000
32    17  +2.08203 +0.014152 +0.999900 +0.000000 +3.141593 +27.05821 -20.32136  +0.00000
33    18  +1.39145 +0.938778 -0.344522 +0.000000 +3.141593 +25.24969 -18.66654  +0.00000
34    18  +1.39147 +0.937369 -0.348337 +0.000000 +3.141593 +24.98416 -18.42346  +0.00000
35    19  +2.99756 +0.001318 +0.999999 +0.000000 +3.141593 +25.28243 -19.10344  +0.00000
36    19  +3.25957 -0.052049 +0.998645 +0.000000 +3.141593 +25.22406 -18.76718  +0.00000
37    19  +1.49139 -0.000000 -0.000000 +1.000000 -0.132474 +27.32645 -20.52484  +0.00000
38    20  +2.03949 +0.176898 +0.984229 +0.000000 +3.141593 +25.66797 -19.90859  +0.00000
39    21  +2.12470 +0.110425 +0.993884 +0.000000 +3.141593 +25.86747 -20.12600  +0.00000
40    18  +1.40061 +0.000000 +0.000000 +1.000000 +2.923670 +25.91981 -19.47171  +0.00000
41    18  +1.77292 -0.000000 -0.000000 +1.000000 -0.565612 +26.63978 -20.06196  +0.00000
42    20  +2.37252 -0.000000 -0.000000 +1.000000 -0.454420 +26.56248 -19.47447  +0.00000
43    18  +1.15928 +0.000000 +0.000000 +1.000000 +2.925916 +26.03636 -19.66416  +0.00000
44    18  +1.15928 +0.000000 +0.000000 +1.000000 +2.925916 +26.03636 -19.66416  +0.00000
45    19  +2.11769 +0.000000 +0.000000 +1.000000 +2.634822 +25.70524 -19.77724  +0.00000
46    20  +0.94344 +0.980380 -0.197117 +0.000000 +3.141593 +26.39972 -20.05047  +0.00000
47    19  +1.11763 +0.109417 +0.993996 +0.000000 +3.141593 +26.17087 -20.53542  +0.00000
48    22  +1.50828 +0.965567 -0.260154 +0.000000 +3.141593 +28.12107 -20.85372  +0.00000
49    19  +2.22184 +0.000000 +0.000000 +1.000000 +2.862981 +27.05183 -19.50661  +0.00000
50    19  +1.46322 +0.000000 +0.000000 +1.000000 +2.912801 +25.60185 -20.04823  +0.00000
51    18  +1.57757 +0.000000 +0.000000 +1.000000 +2.867332 +27.24899 -19.29032  +0.00000
52    18  +1.34997 +0.974786 -0.223142 +0.000000 +3.141593 +26.59128 -20.06726  +0.00000
53    17  +2.44260 +0.991869 -0.127260 +0.000000 +3.141593 +26.24273 -19.33761  +0.00000
54    17  +1.09881 -0.000000 -0.000000 +1.000000 -0.319227 +26.24218 -19.15813  +0.00000
55    17  +2.50580 -0.000000 -0.000000 +1.000000 -0.248280 +25.96569 -18.44454  +0.00000
56    18  +1.37437 +0.177985 +0.984033 +0.000000 +3.141593 +27.07531 -19.72984  +0.00000
57    17  +2.47374 +0.078218 +0.996936 +0.000000 +3.141593 +26.09805 -19.43760  +0.00000
58    16  +0.72968 +0.000000 +0.000000 +1.000000 +2.853183 +25.72738 -18.73829  +0.00000
59    17  +1.19585 +0.000000 +0.000000 +1.000000 +2.860767 +25.96125 -19.17147  +0.00000
60    17  +3.23006 -0.000000 -0.000000 +1.000000 -0.638892 +26.14382 -19.32401  +0.00000
61    17  +1.93309 -0.013403 +0.999910 +0.000000 +3.141593 +26.97617 -21.04844  +0.00000
62    17  +1.30668 +0.000000 +0.000000 +1.000000 +2.834578 +26.04693 -19.09645  +0.00000
63    18  +2.69667 +0.000000 +0.000000 +1.000000 +2.880843 +26.51772 -19.60114  +0.00000
64    18  +0.66478 -0.000000 -0.000000 +1.000000 -3.038027 +26.51425 -18.01704  +0.00000
65    17  +1.31329 -0.000000 -0.000000 +1.000000 -0.477834 +27.60637 -20.21589  +0.00000
66    17  +3.14353 -0.000000 -0.000000 +1.000000 -2.877126 +27.32055 -20.10550  +0.00000
67    15  +1.90756 +0.117621 +0.993059 +0.000000 +3.141593 +25.69041 -19.40694  +0.00000
68    15  +1.45040 +0.065871 +0.997828 +0.000000 +3.141593 +25.88280 -19.27218  +0.00000
69    18  +1.16327 +0.000000 +0.000000 +1.000000 +3.041950 +27.41276 -19.34865  +0.00000
70    17  +1.41135 +0.178320 +0.983973 +0.000000 +3.141593 +27.09499 -19.73745  +0.00000
71    17  +1.83542 +0.000000 +0.000000 +1.000000 +2.896042 +25.10229 -18.21058  +0.00000
72    16  +1.42687 +0.087883 +0.996131 +0.000000 +3.141593 +25.54653 -19.30496  +0.00000
73    16  +1.37112 +0.000000 +0.000000 +1.000000 +0.020602 +31.84956 -20.35220  +0.00000
74    15  +2.49711 +0.913161 -0.407599 +0.000000 +3.141593 +26.15649 -20.21356  +0.00000
75    15  +1.66693 +0.999157 -0.041048 +0.000000 +3.141593 +26.47865 -18.81126  +0.00000
76    17  +1.84494 +0.000000 +0.000000 +1.000000 +2.748161 +28.38311 -21.43390  +0.00000
77    17  +2.13154 -0.000000 -0.000000 +1.000000 -0.451921 +26.11679 -19.67666  +0.00000
78    17  +1.51051 +0.131384 +0.991332 +0.000000 +3.141593 +25.08946 -20.07965  +0.00000
79    17  +1.83542 +0.000000 +0.000000 +1.000000 +2.792770 +25.31684 -18.38007  +0.00000
80    19  +2.89168 +0.960164 -0.279438 +0.000000 +3.141593 +27.49707 -19.86086  +0.00000
81    16  +1.12227 +0.000000 +0.000000 +1.000000 +2.820051 +26.77954 -19.98434  +0.00000
82    16  +2.45254 -0.000000 -0.000000 +1.000000 -0.096832 +26.03716 -20.55579  +0.00000
83    16  +2.45254 -0.000000 -0.000000 +1.000000 -0.096832 +26.03716 -20.55579  +0.00000
84    18  +1.69884 +0.999541 -0.030281 +0.000000 +3.141593 +26.03572 -18.78920  +0.00000
85    15  +0.97430 +0.999922 -0.012471 +0.000000 +3.141593 +26.42243 -18.90218  +0.00000
86    15  +2.45753 +0.954555 -0.298035 +0.000000 +3.141593 +25.63540 -19.94530  +0.00000
87    16  +1.52630 +0.000000 +0.000000 +1.000000 +2.931305 +25.49872 -19.28900  +0.00000
88    16  +1.76055 +0.000000 +0.000000 +1.000000 +2.945168 +26.12504 -19.24775  +0.00000
89    15  +1.41209 +0.169546 +0.985522 +0.000000 +3.141593 +26.71825 -19.59704  +0.00000
90    15  +2.78361 +0.108466 +0.994100 +0.000000 +3.141593 +24.95722 -19.91698  +0.00000
91    16  +2.21909 +0.964278 -0.264894 +0.000000 +3.141593 +25.26881 -20.33188  +0.00000
92    16  +1.98984 +0.000000 +0.000000 +1.000000 +2.639957 +28.37111 -20.66882  +0.00000
93    16  +2.04907 +0.974116 -0.226050 +0.000000 +3.141593 +26.48727 -19.94301  +0.00000
94    16  +1.97323 +0.000000 +0.000000 +1.000000 +2.876306 +25.15913 -19.39884  +0.00000
95    16  +2.43569 +0.031486 +0.999504 +0.000000 +3.141593 +25.04471 -20.73850  +0.00000
96    17  +2.85537 -0.000000 -0.000000 +1.000000 -0.917862 +27.53596 -18.95534  +0.00000
97    15  +1.94802 +0.023071 +0.999734 +0.000000 +3.141593 +31.10062 -20.83226  +0.00000
98    15  +1.76201 -0.000000 -0.000000 +1.000000 -0.138382 +26.05316 -20.51072  +0.00000
99    16  +1.89314 +0.050872 +0.998705 +0.000000 +3.141593 +25.04134 -19.30280  +0.00000
100   16  +1.83503 +0.281606 +0.959530 +0.000000 +3.141593 +26.06843 -20.31697  +0.00000
101   14  +1.21079 -0.000000 -0.000000 +1.000000 -3.128768 +26.83228 -20.81120  +0.00000
102   14  +1.56138 +0.355029 +0.934855 +0.000000 +3.141593 +22.33466 -17.99193  +0.00000
103   14  +0.80272 +0.346890 +0.937906 +0.000000 +3.141593 +23.27835 -18.66091  +0.00000
104   14  +0.85870 +0.388634 +0.921392 +0.000000 +3.141593 +22.75231 -17.94036  +0.00000
105   15  +1.61299 +0.000000 +0.000000 +1.000000 +2.890502 +25.43553 -18.79835  +0.00000
106   15  +2.21018 +0.060881 +0.998145 +0.000000 +3.141593 +27.38983 -19.23318  +0.00000
107   15  +0.70159 +0.196602 +0.980483 +0.000000 +3.141593 +26.30251 -19.85610  +0.00000
108   15  +2.43000 -0.000000 -0.000000 +1.000000 -0.620945 +26.27990 -20.74063  +0.00000
109   14  +0.83483 -0.000000 -0.000000 +1.000000 -0.298180 +25.14264 -18.97778  +0.00000
110   14  +0.63338 -0.000000 -0.000000 +1.000000 -0.135276 +26.54718 -19.62816  +0.00000
111   14  +1.65713 -0.000000 -0.000000 +1.000000 -2.972480 +27.20651 -19.18416  +0.00000
112   14  +0.22299 +0.000000 +0.000000 +1.000000 +0.176535 +27.07898 -19.61053  +0.00000
113   14  +1.81953 +0.999738 -0.022908 +0.000000 +3.141593 +26.47377 -18.93910  +0.00000
114   14  +1.65713 -0.000000 -0.000000 +1.000000 -2.972480 +27.20651 -19.18416  +0.00000
115   14  +1.65713 -0.000000 -0.000000 +1.000000 -2.972480 +27.20651 -19.18416  +0.00000
116   15  +1.06226 -0.000000 -0.000000 +1.000000 -0.176879 +26.62018 -20.15340  +0.00000
117   14  +1.32987 +0.088434 +0.996082 +0.000000 +3.141593 +26.62947 -19.75534  +0.00000
118   14  +0.71650 +0.991128 -0.132910 +0.000000 +3.141593 +25.02371 -19.49659  +0.00000
119   14  +1.45948 +0.141603 +0.989924 +0.000000 +3.141593 +30.36471 -21.23397  +0.00000
120   14  +1.57522 +0.166686 +0.986010 +0.000000 +3.141593 +31.57963 -21.80983  +0.00000
121   15  +1.86528 +0.979423 -0.201820 +0.000000 +3.141593 +25.18581 -18.82439  +0.00000
122   15  +1.41942 -0.000000 -0.000000 +1.000000 -0.425259 +27.44153 -19.91291  +0.00000
123   15  +1.05576 +0.130854 +0.991402 +0.000000 +3.141593 +26.29660 -20.19416  +0.00000
124   15  +1.69801 +0.000000 +0.000000 +1.000000 +2.846564 +25.98306 -18.91397  +0.00000
125   15  +1.06226 -0.000000 -0.000000 +1.000000 -0.199178 +26.77564 -20.25389  +0.00000
126   14  +1.54856 +0.199404 +0.979917 +0.000000 +3.141593 +26.80962 -19.97247  +0.00000
127   14  +1.46613 +0.016180 +0.999869 +0.000000 +3.141593 +26.78113 -19.40105  +0.00000
128   15  +1.27466 +0.000000 +0.000000 +1.000000 +2.981539 +24.93079 -18.78537  +0.00000
129   15  +1.08172 +0.000000 +0.000000 +1.000000 +2.643691 +25.79738 -18.61672  +0.00000
130   16  +2.05275 -0.000000 -0.000000 +1.000000 -2.626837 +31.06584 -19.70661  +0.00000
131   13  +1.40537 +0.000000 +0.000000 +1.000000 +2.662827 +24.12588 -19.01339  +0.00000
132   13  +1.79956 -0.000000 -0.000000 +1.000000 -0.183722 +25.10386 -19.16411  +0.00000
133   15  +1.87278 -0.000000 -0.000000 +1.000000 -0.527419 +25.34277 -20.53121  +0.00000
134   15  +1.82119 +0.123605 +0.992331 +0.000000 +3.141593 +24.87089 -19.79017  +0.00000
135   13  +2.22229 -0.000000 -0.000000 +1.000000 -0.051221 +28.31241 -20.45171  +0.00000
136   13  +1.54932 -0.000000 -0.000000 +1.000000 -0.264002 +28.17315 -20.61851  +0.00000
137   13  +1.54932 -0.000000 -0.000000 +1.000000 -0.264002 +28.17315 -20.61851  +0.00000
138   15  +1.33459 +0.963150 -0.268963 +0.000000 +3.141593 +23.85873 -18.24196  +0.00000
139   14  +1.64407 +0.000000 +0.000000 +1.000000 +2.342009 +25.32539 -19.34711  +0.00000
140   14  +1.65498 +0.000000 +0.000000 +1.000000 +2.561979 +25.05875 -18.43401  +0.00000
141   14  +1.66240 +0.988511 -0.151148 +0.000000 +3.141593 +24.61548 -19.11701  +0.00000
142   13  +1.24126 +0.000000 +0.000000 +1.000000 +1.746799 +23.93270 -17.54470  +0.00000
143   14  +1.43286 +0.972321 -0.233648 +0.000000 +3.141593 +25.56460 -19.45135  +0.00000
144   13  +1.84266 +0.192727 +0.981252 +0.000000 +3.141593 +24.25578 -19.35741  +0.00000
145   12  +1.39348 -0.000000 -0.000000 +1.000000 -3.053551 +26.73987 -19.35539  +0.00000
146   12  +1.39348 -0.000000 -0.000000 +1.000000 -3.053551 +26.73987 -19.35539  +0.00000
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148   13  +1.99278 +0.192916 +0.981215 +0.000000 +3.141593 +24.94547 -19.69212  +0.00000
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