#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/D11472_2.sdf -osc ./DKCOMBU_PDBLIG_20240306//D11472_2
#DATE_START Mar 10,2024 5:51:20
#DATE_END   Mar 10,2024 5:51:37
#COMP_TIME_PROGRESS  0.203294 seconds
#COMP_TIME           16.849656 seconds
#QUERY_FILENAME    ./SDF_2D/D11472_2.sdf
#QUERY_NAME        D11472_2
#QUERY_FILETYPE    S
#QUERY_MOLFORMULA  C12_N5_O10_P2
#QUERY_NATOM       29
#QUERY_NHEAVYATOM  29
#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  35145
#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]:CNCCCNOCCCCCCONNOCNCOPOPOOOOO
#                                                                   [ring_for_query]:aabaaabbaaabb a              
#                                                            [atom_number_for_query]:         11111111112222222222
#                                                                                   :12345678901234567890123456789
#[rk][num][name]          [sMCS][sONE][sPAIR][Npair][Nhvyatm][seldis][molform]      :-----------------------------
1    29461 0 0 N/NWX.sdf  0.824 0.879 0.896  28  33    9.000 H16_C12_N5_O13_P3       CNCCCNOCCCCCCONNOCNCOPOP-OOOO 
2    9047  0 0 7/7DD.sdf  0.806 0.931 0.834  25  27   25.000 H16_C11_N4_O10_P2       --CCCNOCCCCCCONNO--COPOPOOOOO 
3    18831 0 0 F/F86.sdf  0.800 0.862 0.860  24  25    9.000 H14_C12_N5_O7_P         CNCCCNOCCCCCCONNOCNCOP---O-O- 
4    10087 0 0 8/8B4.sdf  0.781 0.839 0.828  25  28   25.000 H16_C11_N5_O9_F_P2      CNCCCNOC-CCCC-NNO--COPOPOOOOO 
5    12711 0 0 A/ADP.sdf  0.750 0.867 0.813  24  27   25.000 H15_C10_N5_O10_P2       --CCCNOC-CCCCONNO--COPOPOOOOO 
6    26116 0 0 L/LA8.sdf  0.750 0.867 0.813  24  27   25.000 H15_C10_N5_O10_P2       --CCCNOC-CCCCONNO--COPOPOOOOO 
7    10429 0 0 8/8OD.sdf  0.727 0.839 0.794  24  28   29.000 H15_C10_N5_O11_P2       --CCCNOC-CCCCONNO--COPOPOOOOO 
8    12641 0 0 A/ABP.sdf  0.727 0.839 0.789  24  28   29.000 H14_C10_N5_O10_P2_BR    --CCCNOC-CCCCONNO--COPOPOOOOO 
9    16073 0 0 C/CX0.sdf  0.727 0.900 0.813  24  28   34.000 H16_C10_N6_O10_P2       --CCCNOC-CCCCONNO--COPOPOOOOO 
10   42566 0 0 Z/ZD4.sdf  0.727 0.839 0.793  24  28   34.000 H14_C10_N5_O10_P2_CL    --CCCNOC-CCCCONNO--COPOPOOOOO 
11   15897 0 0 C/CUU.sdf  0.719 0.833 0.776  23  26   37.000 H15_C10_N5_O9_P2        --CCCNOC-CCCCONN---COPOPOOOOO 
12   16459 0 0 D/DAT.sdf  0.719 0.833 0.779  23  26   35.000 H15_C10_N5_O9_P2        --CCCNOC-CCCC-NNO--COPOPOOOOO 
13   7676  0 0 6/6AD.sdf  0.706 0.871 0.795  24  29   37.000 H17_C11_N5_O10_P2_S     --CCCNOC-CCCCONNO--COPOPOOOOO 
14   3964  0 0 3/3AN.sdf  0.697 0.867 0.777  23  27   27.000 H16_C10_N6_O9_P2        --CCCNOC-CCCCONN---COPOPOOOOO 
15   10138 0 0 8/8DD.sdf  0.697 0.867 0.786  23  27   39.000 H15_C10_N5_O10_P2       --CCCNOC-CCCC-NNO--COPOPOOOOO 
16   12300 0 0 A/A12.sdf  0.697 0.867 0.772  23  27   29.000 H17_C11_N5_O9_P2        --CCCNOC-CCCCONNO--COP-POOOOO 
17   12719 0 0 A/ADX.sdf  0.697 0.806 0.767  23  27   33.000 H14_C10_N5_O10_P_S      --CCCNOC-CCCCONNO--COPO-OOOOO 
18   13095 0 0 A/AP2.sdf  0.697 0.867 0.772  23  27   29.000 H17_C11_N5_O9_P2        --CCCNOC-CCCCONNO--COP-POOOOO 
19   13235 0 0 A/AT4.sdf  0.697 0.806 0.777  23  27   27.000 H15_C10_N5_O9_P2_S      --CCCNOC-CCCCONNO--COPOP-OOOO 
20   13022 0 0 A/AN2.sdf  0.697 0.867 0.788  23  27   27.000 H16_C10_N6_O9_P2        --CCCNOC-CCCCONNO--COPOP-OOOO 
21   13265 0 0 A/AU1.sdf  0.697 0.806 0.762  23  27   29.000 H16_C10_N6_O9_P2        --CCCNOC-CCCCONNO--COP-POOOOO 
22   22497 0 0 I/IDP.sdf  0.697 0.806 0.775  23  27   27.000 H14_C10_N4_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
23   27182 0 0 M/M33.sdf  0.697 0.867 0.785  23  27   27.000 H17_C11_N5_O9_P2        --CCCNOC-CCCCONNO--COPOP-OOOO 
24   12704 0 0 A/ADI.sdf  0.688 0.800 0.741  22  25   45.000 H15_C10_N5_O8_P2        --CCCNOC-CCCC-NN---COPOPOOOOO 
25   6122  0 0 5/50T.sdf  0.676 0.781 0.755  23  28   38.000 H17_C10_N5_O11_P_V      --CCCNOC-CCCCONNO--COPO-OOOOO 
26   10112 0 0 8/8C6.sdf  0.676 0.839 0.750  23  28   37.000 H16_C11_N5_O9_P2_CL     --CCCNOC-CCCCONNO--COP-POOOOO 
27   16075 0 0 C/CZC.sdf  0.676 0.781 0.755  23  28   36.000 H14_C10_N4_O12_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
28   20204 0 0 G/GDP.sdf  0.676 0.839 0.803  23  28   36.000 H15_C10_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
29   29327 0 0 N/NYZ.sdf  0.676 0.839 0.765  23  28   38.000 H17_C11_N5_O10_P2       --CCCNOC-CCCCONNO--COP-POOOOO 
30   29326 0 0 N/NYW.sdf  0.676 0.900 0.773  23  28   38.000 H18_C11_N6_O9_P2        --CCCNOC-CCCCONNO--COP-POOOOO 
31   37032 0 0 U/U3J.sdf  0.676 0.781 0.755  23  28   36.000 H14_C10_N4_O12_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
32   9061  0 0 7/7DT.sdf  0.667 0.818 0.771  24  31   34.000 H17_C11_N4_O13_P3       --CCCNOCCCCCCONNO--COPOP-OOOO 
33   25079 0 0 K/KG4.sdf  0.667 0.833 0.766  22  26   35.000 H14_C11_N5_O9_P         --CCCNOC-CCCCONNO--COPO--OOOO 
34   2729  0 0 2/2A5.sdf  0.657 0.871 0.793  23  29   22.000 H19_C12_N5_O10_P2       --CCCNOC-CCCC-NNO--COPOPOOOOO 
35   10404 0 0 8/8NK.sdf  0.657 0.871 0.806  23  29   37.000 H18_C11_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
36   20037 0 0 G/G8D.sdf  0.657 0.812 0.778  23  29   40.000 H15_C10_N5_O12_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
37   22994 0 0 I/IC5.sdf  0.657 0.871 0.806  23  29   37.000 H18_C11_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
38   27305 0 0 M/M7G.sdf  0.657 0.871 0.806  23  29   37.000 H19_C11_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
39   27492 0 0 M/MDG.sdf  0.657 0.871 0.806  23  29   37.000 H19_C11_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
40   29594 0 0 O/O02.sdf  0.657 0.871 0.754  23  29   41.000 H19_C11_N7_O9_P2        --CCCNOC-CCCCONNO--COP-POOOOO 
41   16655 0 0 D/DGI.sdf  0.647 0.867 0.782  22  27   46.000 H15_C10_N5_O10_P2       --CCCNOC-CCCC-N-O--COPOPOOOOO 
42   29026 0 0 N/NO7.sdf  0.639 0.788 0.743  23  30   31.000 H17_C13_N5_O10_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
43   15297 0 0 C/CDP.sdf  0.636 0.800 0.770  21  25   39.000 H15_C9_N3_O11_P2        --C-C-OCCC-CCO-NO--COPOPOOOOO 
44   15287 0 0 C/CDF.sdf  0.636 0.800 0.770  21  25   39.000 H15_C9_N3_O11_P2        --C-C-OCCC-CCO-NO--COPOPOOOOO 
45   37170 0 0 U/UDP.sdf  0.636 0.742 0.732  21  25   53.000 H14_C9_N2_O12_P2        -NCCC-OCC--CCO--O--COPOPOOOOO 
46   10217 0 0 8/8GD.sdf  0.629 0.839 0.773  22  28   50.000 H15_C10_N5_O11_P2       --CCCNOC-CCCC-N-O--COPOPOOOOO 
47   20520 0 0 G/GP2.sdf  0.629 0.839 0.763  22  28   40.000 H17_C11_N5_O10_P2       --CCCNOC-CCCCON-O--COP-POOOOO 
48   20474 0 0 G/GNH.sdf  0.629 0.900 0.778  22  28   38.000 H16_C10_N6_O10_P2       --CCCNOC-CCCCON-O--COPOP-OOOO 
49   20895 0 0 G/GZF.sdf  0.629 0.839 0.770  22  28   38.000 H15_C10_N5_O10_P2_S     --CCCNOC-CCCCON-O--COPOP-OOOO 
50   39158 0 0 V/VSN.sdf  0.629 0.839 0.770  22  28   38.000 H15_C10_N5_O10_P2_S     --CCCNOC-CCCCON-O--COPOP-OOOO 
51   12290 0 0 A/A0P.sdf  0.622 0.765 0.745  23  31   34.000 H17_C10_N6_O12_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
52   12695 0 0 A/AD9.sdf  0.622 0.765 0.745  23  31   34.000 H16_C10_N5_O13_P2_V     --CCCNOC-CCCCONNO--COPOP-OOOO 
53   12676 0 0 A/ACP.sdf  0.622 0.818 0.752  23  31   34.000 H18_C11_N5_O12_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
54   12632 0 0 A/ABG.sdf  0.622 0.818 0.752  23  31   34.000 H18_C11_N5_O12_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
55   12819 0 0 A/AGS.sdf  0.622 0.765 0.748  23  31   34.000 H16_C10_N5_O12_P3_S     --CCCNOC-CCCCONNO--COPOP-OOOO 
56   13256 0 0 A/ATS.sdf  0.622 0.818 0.745  23  31   34.000 H18_C11_N5_O12_P2_AS    --CCCNOC-CCCCONNO--COPOP-OOOO 
57   13045 0 0 A/ANP.sdf  0.622 0.765 0.745  23  31   34.000 H17_C10_N6_O12_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
58   13040 0 0 A/ANK.sdf  0.622 0.765 0.745  23  31   34.000 H17_C10_N6_O12_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
59   13245 0 0 A/ATG.sdf  0.622 0.765 0.748  23  31   34.000 H16_C10_N5_O12_P3_S     --CCCNOC-CCCCONNO--COPOP-OOOO 
60   13253 0 0 A/ATP.sdf  0.622 0.765 0.752  23  31   34.000 H16_C10_N5_O13_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
61   21455 0 0 H/HEJ.sdf  0.622 0.765 0.752  23  31   34.000 H16_C10_N5_O13_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
62   27307 0 0 M/M7M.sdf  0.622 0.765 0.733  23  31   43.000 H23_C13_N5_O11_P2       --CCCNOC-CCCCON-O--COPOPOOOOO 
63   31096 0 0 P/PAP.sdf  0.622 0.765 0.746  23  31   27.000 H16_C10_N5_O13_P3       --CCCNOC-CCCCONN---COPOPOOOOO 
64   34722 0 0 S/SAP.sdf  0.622 0.765 0.748  23  31   34.000 H16_C10_N5_O12_P3_S     --CCCNOC-CCCCONNO--COPOP-OOOO 
65   6654  0 0 5/5GS.sdf  0.618 0.774 0.762  21  26   53.000 H16_C10_N2_O12_P2       -NCCC-OCC--CCO--O--COPOPOOOOO 
66   8222  0 0 6/6R9.sdf  0.618 0.774 0.732  21  26   32.000 H16_C12_N5_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
67   9037  0 0 7/7D3.sdf  0.618 0.833 0.752  21  26   23.000 H15_C10_N5_O9_P2        ---CCNO--CCCCONN---COPOPOOOOO 
68   15167 0 0 C/CA0.sdf  0.618 0.833 0.740  21  26   32.000 H15_C11_N6_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
69   20453 0 0 G/GMV.sdf  0.611 0.758 0.742  22  29   49.000 H17_C10_N5_O12_P_V      --CCCNOC-CCCCON-O--COPO-OOOOO 
70   17129 0 0 D/DUD.sdf  0.606 0.767 0.727  20  24   62.000 H14_C9_N2_O11_P2        -NCCC-OCC--CC---O--COPOPOOOOO 
71   26688 0 0 L/LTP.sdf  0.606 0.828 0.761  20  24   48.000 H15_C9_N3_O10_P2        --C-C-OCCC-CC--NO--COPOPOOOOO 
72   41477 0 0 Y/YYY.sdf  0.606 0.828 0.761  20  24   48.000 H15_C9_N3_O10_P2        --C-C-OCCC-CC--NO--COPOPOOOOO 
73   13087 0 0 A/AOV.sdf  0.605 0.743 0.732  23  32   35.000 H17_C10_N5_O14_P2_V     --CCCNOC-CCCCONNO--COPOP-OOOO 
74   16074 0 0 C/CXC.sdf  0.605 0.794 0.754  23  32   43.000 H17_C10_N6_O13_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
75   21239 0 0 H/H6Y.sdf  0.605 0.743 0.740  23  32   38.000 H16_C10_N5_O14_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
76   21480 0 0 H/HFD.sdf  0.605 0.743 0.736  23  32   43.000 H15_C10_N5_O13_F_P3     --CCCNOC-CCCCONNO--COPOP-OOOO 
77   24145 0 0 J/JSQ.sdf  0.605 0.743 0.736  23  32   43.000 H15_C10_N5_O13_F_P3     --CCCNOC-CCCCONNO--COPOP-OOOO 
78   32681 0 0 Q/QBQ.sdf  0.605 0.794 0.765  23  32   45.000 H17_C11_N4_O14_P3       --CCCNOCCCCCCON-O--COPOP-OOOO 
79   41117 0 0 X/X0F.sdf  0.605 0.743 0.750  23  32   43.000 H16_C10_N5_O14_P3       --CCCNOC-CCCCONNO--COPOP-OOOO 
80   11053 0 0 8/8EB.sdf  0.600 0.806 0.741  21  27   48.000 H15_C10_N5_O9_P2_SE     --CCCNOC-CCCC-N-O--COPOPO-OOO 
81   3970  0 0 3/3AT.sdf  0.595 0.788 0.733  22  30   46.000 H16_C10_N5_O12_P3       --CCCNOC-CCCCONN---COPOP-OOOO 
82   7691  0 0 6/6AT.sdf  0.590 0.771 0.741  23  33   46.000 H18_C11_N5_O13_P3_S     --CCCNOC-CCCCONNO--COPOP-OOOO 
83   1141  0 0 0/0TL.sdf  0.588 0.800 0.736  20  25   19.000 H16_C11_N5_O8_P         --CCCNOC-CCCCONNOC-COP---O-O- 
84   36601 0 0 T/TYD.sdf  0.588 0.800 0.733  20  25   59.000 H16_C10_N2_O11_P2       -NCCC-OCC--CC---O--COPOPOOOOO 
85   8318  0 0 6/6U4.sdf  0.579 0.765 0.731  22  31   53.000 H16_C10_N5_O13_P3       --CCCNOC-CCCC-NNO--COPOP-OOOO 
86   13105 0 0 A/APC.sdf  0.579 0.818 0.745  22  31   35.000 H18_C11_N5_O12_P3       --CCCNOC-CCCCONNO--COP-P-OOOO 
87   35912 0 0 T/T99.sdf  0.579 0.765 0.734  22  31   36.000 H16_C10_N5_O12_P3_S     --CCCNOC-CCCCONNO--COPOP--OOO 
88   35953 0 0 T/TAT.sdf  0.579 0.765 0.734  22  31   36.000 H16_C10_N5_O12_P3_S     --CCCNOC-CCCCONNO--COPOP--OOO 
89   42169 0 0 Z/ZAN.sdf  0.579 0.765 0.736  22  31   35.000 H17_C10_N6_O12_P3       --CCCNOC-CCCCONNO--COP-P-OOOO 
90   16567 0 0 D/DDY.sdf  0.576 0.793 0.730  19  23   58.000 H15_C9_N3_O9_P2         --C-C-OCCC-CC--N---COPOPOOOOO 
91   19292 0 0 F/FMP.sdf  0.576 0.733 0.749  19  23   29.000 H14_C10_N5_O7_P         C-C-CNOC-CCCCONNO--COP---O-O- 
92   3309  0 0 2/2RW.sdf  0.575 0.800 0.741  23  34   32.000 H23_C15_N5_O12_P2       --CCCNOC-CCCCONNO--COPOP-OOOO 
93   12387 0 0 A/A3R.sdf  0.575 0.800 0.740  23  34   32.000 H24_C15_N6_O11_P2       --CCCNOC-CCCCONNO--COPOP-OOOO 
94   7892  0 0 6/6GS.sdf  0.571 0.774 0.733  20  26   54.000 H15_C10_N2_O11_F_P2     -NCCC-OCC--CC---O--COPOPOOOOO 
95   23459 0 0 I/IF9.sdf  0.568 0.812 0.742  21  29   40.000 H16_C11_N5_O9_F_P2_S    --CCCNOC-CCCC-N-O--COPOPO-OOO 
96   1158  0 0 1/102.sdf  0.564 0.743 0.743  22  32   45.000 H16_C10_N5_O13_P3_S     --CCCNOC-CCCCON-O--COPOP-OOOO 
97   11548 0 0 9/9GM.sdf  0.564 0.743 0.741  22  32   45.000 H17_C10_N6_O13_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
98   19900 0 0 G/G3D.sdf  0.564 0.743 0.736  22  32   38.000 H16_C10_N5_O14_P3       --CCCNOC-CCCCON----COPOPOOOOO 
99   20173 0 0 G/GCP.sdf  0.564 0.794 0.747  22  32   45.000 H18_C11_N5_O13_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
100  20669 0 0 G/GTN.sdf  0.564 0.743 0.741  22  32   45.000 H17_C10_N6_O13_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
101  20480 0 0 G/GNP.sdf  0.564 0.743 0.741  22  32   45.000 H17_C10_N6_O13_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
102  20635 0 0 G/GSP.sdf  0.564 0.743 0.743  22  32   45.000 H16_C10_N5_O13_P3_S     --CCCNOC-CCCCON-O--COPOP-OOOO 
103  20671 0 0 G/GTP.sdf  0.564 0.743 0.747  22  32   45.000 H16_C10_N5_O14_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
104  20670 0 0 G/GTO.sdf  0.564 0.794 0.747  22  32   45.000 H18_C11_N5_O13_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
105  35706 0 0 S/S9F.sdf  0.564 0.743 0.732  22  32   47.000 H17_C10_N5_O14_P3       --CC-NOCCCCCCON-O--COPOP-OOOO 
106  12323 0 0 A/A1R.sdf  0.561 0.778 0.731  23  35   32.000 H24_C15_N6_O12_P2       --CCCNOC-CCCCONNO--COPOP-OOOO 
107  13326 0 0 A/AVW.sdf  0.561 0.778 0.729  23  35   32.000 H22_C15_N5_O12_F_P2     --CCCNOC-CCCCONNO--COPOP-OOOO 
108  13324 0 0 A/AVU.sdf  0.561 0.778 0.729  23  35   32.000 H22_C15_N5_O12_F_P2     --CCCNOC-CCCCONNO--COPOP-OOOO 
109  33806 0 0 R/ROJ.sdf  0.561 0.778 0.729  23  35   32.000 H22_C15_N5_O12_P2_CL    --CCCNOC-CCCCONNO--COPOP-OOOO 
110  773   0 0 0/0RC.sdf  0.556 0.867 0.726  20  27   46.000 H20_C11_N4_O10_P2       --C-C-OCCC-CCO-NO--COPOP-OOOO 
111  9547  0 0 7/7XL.sdf  0.556 0.806 0.736  20  27   46.000 H19_C11_N3_O11_P2       --C-C-OCCC-CCO-NO--COPOP-OOOO 
112  10231 0 0 8/8GT.sdf  0.550 0.722 0.730  22  33   49.000 H16_C10_N5_O15_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
113  19962 0 0 G/G5J.sdf  0.550 0.771 0.739  22  33   45.000 H18_C11_N5_O14_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
114  27599 0 0 M/MGT.sdf  0.550 0.771 0.751  22  33   46.000 H20_C11_N5_O14_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
115  27595 0 0 M/MGP.sdf  0.550 0.771 0.751  22  33   46.000 H19_C11_N5_O14_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
116  27594 0 0 M/MGO.sdf  0.550 0.824 0.783  22  33   56.000 H20_C12_N4_O14_P3       --CCC-OC-CCCCONNO--COPOP-OOOO 
117  35702 0 0 S/SRC.sdf  0.550 0.771 0.751  22  33   46.000 H20_C11_N5_O14_P3       --CCCNOC-CCCCON-O--COPOP-OOOO 
118  10986 0 0 8/875.sdf  0.548 0.757 0.728  23  36   32.000 H26_C15_N6_O13_P2       --CCCNOC-CCCCONNO--COPOP-OOOO 
119  12505 0 0 A/A7E.sdf  0.543 0.742 0.737  19  25   43.000 H14_C12_N5_O7_P         --C-CNOCCCCCCONNO--COP---O-O- 
120  40433 0 0 X/XCS.sdf  0.543 0.742 0.737  19  25   57.000 H18_C14_N3_O7_P         C-C-CNOCCCCCC-NNO--COP---O-O- 
121  16665 0 0 D/DGT.sdf  0.538 0.765 0.729  21  31   55.000 H16_C10_N5_O13_P3       --CCCNOC-CCCC-N-O--COPOP-OOOO 
122  20278 0 0 G/GGH.sdf  0.538 0.818 0.729  21  31   55.000 H18_C11_N5_O12_P3       --CCCNOC-CCCC-N-O--COPOP-OOOO 
123  20295 0 0 G/GH3.sdf  0.538 0.765 0.738  21  31   57.000 H16_C10_N5_O13_P3       --CCCNOC-CCCCON----COPOP-OOOO 
124  41247 0 0 Y/Y9Z.sdf  0.537 0.750 0.731  22  34   43.000 H22_C14_N6_O12_P2       --CCCNOC-CCCCON-O--COPOP-OOOO 
125  40782 0 0 X/XNY.sdf  0.529 0.793 0.754  18  23   34.000 H15_C11_N4_O7_P         --CCC-OC-CCCCONNO--COP---O-O- 
126  31615 0 0 P/PQ1.sdf  0.528 0.897 0.746  19  26   55.000 H18_C12_N5_O8_P         --CCCNOCCCCCCON-O--COP---O-O- 
127  16824 0 0 D/DLL.sdf  0.525 0.694 0.730  21  32   30.000 H20_C18_N5_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
128  19882 0 0 G/G2P.sdf  0.525 0.794 0.741  21  32   46.000 H18_C11_N5_O13_P3       --CCCNOC-CCCCON-O--COP-P-OOOO 
129  20116 0 0 G/GAV.sdf  0.525 0.743 0.736  21  32   47.000 H16_C10_N5_O13_P3_S     --CCCNOC-CCCCON-O--COPOP--OOO 
130  9680  0 0 7/7SN.sdf  0.514 0.867 0.734  19  27   58.000 H17_C12_N6_O8_P         --CCCNOCCCCCCON-O--COP---O-O- 
131  36414 0 0 T/TR5.sdf  0.514 0.750 0.733  19  27   57.000 H17_C13_N6_O7_P         --CCCNOCCCCCCON-O--COP---O-O- 
132  10813 0 0 8/85T.sdf  0.513 0.788 0.749  20  30   51.000 H15_C10_N4_O13_P3       --C-C-OCCC-CC--NO-NCOPOP-OOOO 
133  21326 0 0 H/HAM.sdf  0.512 0.722 0.738  21  33   32.000 H21_C16_N8_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
134  40160 0 0 W/W0F.sdf  0.512 0.771 0.732  21  33   44.000 H18_C11_N5_O14_P3       --CCCNOC-CCCCON----COPOP-OOOO 
135  1723  0 0 1/1GC.sdf  0.500 0.818 0.727  20  31   56.000 H18_C11_N5_O12_P3       --CCCNOC-CCCC-N-O--COP-P-OOOO 
136  3092  0 0 2/2LA.sdf  0.500 0.862 0.740  18  25   65.000 H18_C12_N5_O7_P         --CCCNOCCCCCC-N-O--COP---O-O- 
137  5312  0 0 4/4DU.sdf  0.500 0.759 0.734  17  22   44.000 H15_C11_N4_O6_P         --CCC-OC-CCCC-NNO--COP---O-O- 
138  5851  0 0 4/4UU.sdf  0.500 0.703 0.733  21  34   30.000 H20_C19_N5_O9_P         --CCCNOC-CCCCONNO--COPO--O-OO 
139  18889 0 0 F/FA5.sdf  0.500 0.703 0.741  21  34   32.000 H23_C19_N6_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
140  28784 0 0 N/NG3.sdf  0.500 0.818 0.727  20  31   56.000 H17_C10_N6_O12_P3       --CCCNOC-CCCC-N----COPOP-OOOO 
141  5852  0 0 4/4UV.sdf  0.488 0.730 0.727  21  35   30.000 H18_C19_N5_O10_P        --CCCNOC-CCCCONNO--COPO--O-OO 
142  8560  0 0 6/69X.sdf  0.488 0.730 0.736  21  35   32.000 H23_C19_N6_O9_P         --CCCNOC-CCCCONNO--COPO--O-OO 
143  41254 0 0 Y/YAP.sdf  0.488 0.730 0.736  21  35   32.000 H23_C19_N6_O9_P         --CCCNOC-CCCCONNO--COPO--O-OO 
144  17296 0 0 D/DZM.sdf  0.486 0.793 0.740  17  23   47.000 H17_C12_N4_O6_P         --CCC-OC-CCCC-NNO--COP---O-O- 
145  31610 0 0 P/PPW.sdf  0.486 0.733 0.726  17  23   54.000 H14_C10_N5_O7_P         --C-CNOCCCCCC-N-O--COP---O-O- 
146  19646 0 0 F/FYA.sdf  0.476 0.676 0.730  20  33   29.000 H25_C19_N6_O7_P         --CCCNOC-CCCCONNO--COPO--O-O- 
147  41118 0 0 X/X0O.sdf  0.475 0.735 0.731  19  30   34.000 H18_C10_N3_O14_P3       C-CC-NOC---CCO--O--COPOP-OOOO 
148  34711 0 0 S/SAE.sdf  0.469 0.674 0.728  23  43   32.000 H25_C19_N7_O14_P2_SE    --CCCNOC-CCCCONNO--COPOP-OOOO 
149  36608 0 0 T/TYM.sdf  0.467 0.650 0.738  21  37   32.000 H24_C21_N7_O8_P         --CCCNOC-CCCCONNO--COPO--O-OO 
150  8059  0 0 6/6MI.sdf  0.447 0.833 0.730  17  26   60.000 H16_C12_N5_O8_P         --CCCNOC-CCCC-N-O--COP---O-O- 
[ATOM_MATCHING]
1    |1 11|2 10|3 13|4 12|5 5|6 9|7 17|8 14|9 4|10 6|11 8|12 16|13 15|14 30|15 7|16 33|17 29|18 31|19 32|20 18|21 19|22 1|23 22|24 2|26 20|27 23|28 21|29 24
2    |3 13|4 15|5 17|6 22|7 12|8 24|9 16|10 18|11 21|12 11|13 26|14 25|15 20|16 19|17 27|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
3    |1 2|2 4|3 14|4 12|5 19|6 9|7 21|8 5|9 15|10 16|11 17|12 7|13 18|14 8|15 11|16 20|17 22|18 1|19 6|20 3|21 10|22 24|26 23|28 39
4    |1 22|2 28|3 9|4 1|5 3|6 27|7 10|8 5|10 2|11 26|12 11|13 7|15 25|16 24|17 8|20 12|21 13|22 14|23 16|24 17|25 18|26 15|27 19|28 21|29 20
5    |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
6    |3 13|4 9|5 5|6 3|7 25|8 20|10 6|11 2|12 24|13 16|14 21|15 1|16 7|17 17|20 26|21 27|22 11|23 22|24 12|25 15|26 14|27 19|28 18|29 23
7    |3 14|4 9|5 5|6 3|7 26|8 17|10 6|11 2|12 25|13 21|14 18|15 1|16 7|17 22|20 27|21 28|22 12|23 23|24 13|25 16|26 15|27 20|28 19|29 24
8    |3 17|4 19|5 22|6 27|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|16 24|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
9    |3 7|4 9|5 11|6 12|7 6|8 4|10 10|11 14|12 2|13 3|14 8|15 16|16 17|17 5|20 1|21 26|22 27|23 24|24 28|25 21|26 20|27 23|28 22|29 25
10   |3 1|4 10|5 7|6 12|7 24|8 3|10 9|11 2|12 6|13 4|14 18|15 11|16 13|17 21|20 8|21 25|22 26|23 22|24 27|25 17|26 16|27 20|28 19|29 23
11   |3 21|4 6|5 4|6 2|7 22|8 19|10 5|11 25|12 17|13 18|14 20|15 1|16 26|20 16|21 15|22 8|23 10|24 11|25 12|26 7|27 13|28 9|29 14
12   |3 16|4 18|5 20|6 25|7 12|8 15|10 21|11 24|12 11|13 13|15 23|16 22|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
13   |3 17|4 19|5 21|6 23|7 12|8 15|10 28|11 24|12 11|13 13|14 16|15 27|16 29|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
14   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
15   |3 14|4 9|5 5|6 3|7 25|8 17|10 6|11 2|12 24|13 20|15 1|16 7|17 21|20 26|21 27|22 12|23 22|24 13|25 16|26 15|27 19|28 18|29 23
16   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|24 1|25 2|26 6|27 3|28 7|29 4
17   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|23 8|25 2|26 6|27 3|28 7|29 4
18   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 6|24 1|25 2|26 7|27 3|28 8|29 4
19   |3 8|4 17|5 13|6 11|7 4|8 7|10 14|11 10|12 3|13 5|14 19|15 9|16 15|17 6|20 2|21 1|22 20|23 23|24 24|26 21|27 25|28 22|29 26
20   |3 17|4 19|5 21|6 23|7 12|8 15|10 26|11 24|12 11|13 13|14 16|15 25|16 27|17 14|20 10|21 9|22 6|23 5|24 2|26 7|27 3|28 8|29 4
21   |3 16|4 22|5 20|6 23|7 17|8 14|10 26|11 24|12 11|13 12|14 15|15 25|16 27|17 13|20 10|21 9|22 2|24 5|25 6|26 1|27 7|28 3|29 8
22   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|17 14|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
23   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|23 8|24 1|26 6|27 2|28 7|29 3
24   |3 15|4 17|5 19|6 24|7 12|8 14|10 20|11 23|12 11|13 13|15 22|16 21|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
25   |3 27|4 5|5 3|6 26|7 22|8 21|10 4|11 1|12 12|13 11|14 8|15 6|16 25|17 10|20 13|21 14|22 15|23 18|25 9|26 16|27 19|28 17|29 20
26   |3 15|4 17|5 19|6 24|7 11|8 14|10 20|11 23|12 10|13 12|14 26|15 22|16 21|17 13|20 9|21 8|22 5|24 1|25 2|26 6|27 3|28 7|29 4
27   |3 4|4 10|5 3|6 12|7 18|8 5|10 9|11 1|12 7|13 6|14 16|15 11|17 17|20 8|21 19|22 27|23 21|24 28|25 24|26 22|27 25|28 23|29 26
28   |3 17|4 19|5 21|6 27|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|17 14|20 10|21 9|22 6|23 5|24 1|25 2|26 7|27 3|28 8|29 4
29   |3 20|4 1|5 2|6 26|7 15|8 18|10 3|11 25|12 14|13 16|14 19|15 24|16 23|17 17|20 13|21 12|22 8|24 4|25 5|26 9|27 6|28 10|29 7
30   |3 20|4 22|5 24|6 27|7 15|8 18|10 1|11 3|12 14|13 16|14 19|15 26|16 25|17 17|20 13|21 12|22 8|24 4|25 5|26 9|27 6|28 10|29 7
31   |3 12|4 2|5 9|6 3|7 25|8 13|10 4|11 7|12 15|13 14|14 19|15 1|17 22|20 16|21 26|22 27|23 23|24 28|25 18|26 17|27 21|28 20|29 24
32   |3 17|4 19|5 21|6 26|7 16|8 28|9 20|10 22|11 25|12 15|13 30|14 29|15 24|16 23|17 31|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
33   |3 15|4 21|5 19|6 22|7 16|8 13|10 25|11 23|12 10|13 11|14 14|15 24|16 26|17 12|20 9|21 8|22 2|23 4|26 1|27 6|28 3|29 7
34   |3 13|4 21|5 23|6 29|7 12|8 14|10 25|11 28|12 11|13 18|15 27|16 26|17 19|20 10|21 9|22 2|23 4|24 5|25 6|26 1|27 7|28 3|29 8
35   |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 5|22 1|23 4|24 6|25 7|26 2|27 8|28 3|29 9
36   |3 17|4 19|5 28|6 22|7 12|8 15|10 26|11 23|12 11|13 13|14 16|15 25|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
37   |3 12|4 8|5 6|6 9|7 13|8 14|10 7|11 4|12 18|13 16|14 15|15 2|17 17|20 19|21 20|22 21|23 24|24 25|25 26|26 22|27 27|28 23|29 28
38   |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 5|22 1|23 4|24 6|25 7|26 2|27 8|28 3|29 9
39   |3 17|4 19|5 22|6 28|7 12|8 15|10 23|11 26|12 11|13 13|14 16|15 25|17 14|20 10|21 9|22 6|23 5|24 1|25 2|26 7|27 3|28 8|29 4
40   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|24 1|25 2|26 6|27 3|28 7|29 4
41   |3 16|4 18|5 20|6 22|7 12|8 15|10 26|11 23|12 11|13 13|15 25|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
42   |3 10|4 9|5 1|6 16|7 19|8 13|10 6|11 7|12 11|13 12|14 28|15 15|17 27|20 2|21 20|22 29|23 23|24 30|25 24|26 21|27 25|28 22|29 26
43   |3 17|5 24|7 12|8 15|9 25|10 22|12 11|13 13|14 16|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
44   |3 17|5 25|7 12|8 15|9 24|10 22|12 11|13 13|14 16|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
45   |2 3|3 9|4 6|5 4|7 14|8 10|9 5|12 13|13 12|14 11|17 15|20 16|21 17|22 18|23 21|24 22|25 23|26 19|27 24|28 20|29 25
46   |3 15|4 10|5 6|6 4|7 26|8 18|10 7|11 2|12 25|13 21|15 1|17 22|20 27|21 28|22 13|23 23|24 14|25 17|26 16|27 20|28 19|29 24
47   |3 12|4 11|5 3|6 6|7 17|8 13|10 2|11 7|12 18|13 15|14 14|15 8|17 16|20 19|21 20|22 21|24 25|25 26|26 22|27 27|28 23|29 28
48   |3 17|4 19|5 21|6 27|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|17 14|20 10|21 9|22 6|23 5|24 2|26 7|27 3|28 8|29 4
49   |3 15|4 17|5 19|6 25|7 14|8 27|10 20|11 23|12 3|13 2|14 28|15 22|17 1|20 4|21 5|22 6|23 9|24 10|26 7|27 11|28 8|29 12
50   |3 4|4 6|5 7|6 13|7 23|8 5|10 10|11 9|12 2|13 1|14 24|15 15|17 16|20 3|21 17|22 26|23 19|24 27|26 18|27 20|28 22|29 21
51   |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|26 15|27 16|28 20|29 21
52   |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
53   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
54   |3 17|4 27|5 25|6 20|7 16|8 28|10 23|11 21|12 15|13 30|14 29|15 22|16 24|17 31|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
55   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
56   |3 17|4 27|5 25|6 20|7 12|8 13|10 23|11 21|12 11|13 15|14 14|15 22|16 24|17 16|20 10|21 6|22 5|23 8|24 28|26 7|27 29|28 9|29 31
57   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
58   |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|26 15|27 16|28 20|29 21
59   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
60   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
61   |3 11|4 9|5 7|6 5|7 12|8 30|10 2|11 4|12 13|13 28|14 31|15 3|16 1|17 29|20 14|21 15|22 16|23 19|24 20|26 17|27 21|28 18|29 22
62   |3 20|4 12|5 10|6 17|7 21|8 27|10 9|11 16|12 22|13 28|14 30|15 8|17 31|20 23|21 24|22 14|23 7|24 3|25 1|26 13|27 2|28 15|29 4
63   |3 21|4 23|5 25|6 30|7 12|8 19|10 26|11 29|12 11|13 13|14 20|15 28|16 27|20 10|21 9|22 5|23 8|24 1|25 2|26 6|27 3|28 7|29 4
64   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
65   |2 4|3 26|4 6|5 3|7 25|8 22|9 2|12 19|13 20|14 24|17 21|20 18|21 17|22 14|23 13|24 10|25 9|26 15|27 11|28 16|29 12
66   |3 7|4 8|5 9|6 15|7 23|8 6|10 12|11 11|12 4|13 5|14 24|15 16|16 17|17 25|20 3|21 22|22 26|23 19|26 20|28 21|29 18
67   |4 9|5 4|6 2|7 14|10 5|11 1|12 13|13 12|14 26|15 6|16 7|20 15|21 16|22 17|23 20|24 21|25 22|26 18|27 23|28 19|29 24
68   |3 13|4 9|5 5|6 3|7 24|8 16|10 6|11 2|12 23|13 20|14 17|15 1|16 7|17 21|20 25|21 26|22 11|23 22|26 14|28 18|29 15
69   |3 18|4 20|5 22|6 28|7 13|8 16|10 23|11 26|12 12|13 14|14 17|15 25|17 15|20 11|21 10|22 6|23 9|25 3|26 7|27 4|28 8|29 5
70   |2 3|3 9|4 6|5 4|7 13|8 10|9 5|12 12|13 11|17 14|20 15|21 16|22 17|23 20|24 21|25 22|26 18|27 23|28 19|29 24
71   |3 16|5 21|7 12|8 15|9 20|10 22|12 11|13 13|16 23|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
72   |3 16|5 23|7 12|8 15|9 24|10 21|12 11|13 13|16 22|17 14|20 10|21 9|22 6|23 5|24 2|25 1|26 7|27 3|28 8|29 4
73   |3 17|4 19|5 21|6 26|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|16 23|17 14|20 10|21 9|22 5|23 8|24 1|26 6|27 2|28 7|29 3
74   |3 5|4 16|5 11|6 9|7 4|8 12|10 7|11 8|12 3|13 14|14 13|15 6|16 18|17 15|20 2|21 1|22 30|23 27|24 31|26 21|27 22|28 24|29 25
75   |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|16 28|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
76   |3 20|4 26|5 24|6 27|7 21|8 18|10 31|11 28|12 15|13 16|14 19|15 30|16 32|17 17|20 14|21 13|22 2|23 4|24 5|26 1|27 6|28 3|29 7
77   |3 7|4 12|5 3|6 1|7 28|8 8|10 5|11 2|12 10|13 9|14 20|15 13|16 14|17 24|20 11|21 29|22 30|23 25|24 31|26 17|27 18|28 21|29 22
78   |3 3|4 2|5 21|6 6|7 19|8 10|9 22|10 12|11 18|12 5|13 8|14 26|15 14|17 25|20 7|21 23|22 30|23 4|24 31|26 1|27 11|28 28|29 13
79   |3 5|4 6|5 7|6 15|7 27|8 4|10 8|11 9|12 2|13 3|14 28|15 14|16 13|17 29|20 1|21 25|22 30|23 18|24 31|26 16|27 19|28 17|29 20
80   |3 15|4 17|5 19|6 24|7 11|8 14|10 20|11 22|12 10|13 12|15 21|17 13|20 9|21 8|22 6|23 5|24 2|25 1|27 3|28 7|29 4
81   |3 20|4 22|5 24|6 29|7 16|8 18|10 25|11 28|12 15|13 17|14 19|15 27|16 26|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
82   |3 21|4 23|5 25|6 27|7 16|8 19|10 32|11 28|12 15|13 17|14 20|15 31|16 33|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
83   |3 7|4 5|5 4|6 16|7 19|8 11|10 1|11 2|12 12|13 10|14 24|15 15|16 14|17 23|18 8|20 13|21 20|22 25|26 21|28 22
84   |2 20|3 16|4 25|5 21|7 12|8 15|9 23|12 11|13 13|17 14|20 10|21 9|22 1|23 4|24 5|25 6|26 2|27 7|28 3|29 8
85   |3 20|4 22|5 24|6 29|7 16|8 19|10 25|11 28|12 15|13 17|15 27|16 26|17 18|20 14|21 13|22 9|23 12|24 5|26 10|27 6|28 11|29 7
86   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 9|24 5|26 10|27 6|28 11|29 7
87   |3 12|4 30|5 26|6 21|7 7|8 10|10 27|11 17|12 6|13 8|14 11|15 13|16 28|17 9|20 4|21 5|22 1|23 22|24 2|27 15|28 18|29 19
88   |3 14|4 9|5 5|6 3|7 29|8 18|10 6|11 2|12 28|13 23|14 19|15 1|16 7|17 24|20 30|21 31|22 11|23 25|24 12|27 16|28 20|29 21
89   |3 21|4 23|5 25|6 30|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|16 27|17 18|20 14|21 13|22 1|24 2|26 4|27 5|28 7|29 8
90   |3 19|5 5|7 16|8 18|9 21|10 1|12 15|13 17|16 22|20 14|21 13|22 3|23 10|24 2|25 7|26 11|27 8|28 12|29 9
91   |1 14|3 13|5 19|6 21|7 8|8 11|10 17|11 22|12 7|13 9|14 12|15 23|16 18|17 10|20 6|21 5|22 1|26 3|28 4
92   |3 11|4 9|5 5|6 3|7 16|8 12|10 6|11 2|12 17|13 14|14 13|15 1|16 7|17 15|20 18|21 19|22 20|23 23|24 24|26 21|27 25|28 22|29 26
93   |3 24|4 26|5 28|6 30|7 19|8 22|10 33|11 31|12 18|13 20|14 23|15 32|16 34|17 21|20 17|21 16|22 13|23 12|24 9|26 14|27 10|28 15|29 11
94   |2 2|3 8|4 12|5 3|7 13|8 6|9 4|12 16|13 14|17 15|20 17|21 18|22 19|23 22|24 23|25 24|26 20|27 25|28 21|29 26
95   |3 3|4 5|5 6|6 29|7 26|8 14|10 7|11 8|12 1|13 11|15 12|17 16|20 2|21 17|22 18|23 21|24 22|25 23|27 24|28 19|29 25
96   |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
97   |3 5|4 4|5 3|6 7|7 8|8 29|10 30|11 1|12 6|13 28|14 19|15 32|17 18|20 23|21 24|22 12|23 10|24 16|26 9|27 11|28 25|29 13
98   |3 17|4 19|5 21|6 27|7 12|8 15|10 22|11 25|12 11|13 13|14 16|15 24|20 10|21 9|22 5|23 6|24 1|25 2|26 7|27 3|28 8|29 4
99   |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
100  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 9|23 12|24 6|26 10|27 7|28 11|29 8
101  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
102  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 9|23 12|24 6|26 10|27 7|28 11|29 8
103  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
104  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
105  |3 7|4 8|6 17|7 28|8 6|9 9|10 10|11 11|12 4|13 5|14 27|15 15|17 29|20 3|21 1|22 30|23 20|24 31|26 18|27 21|28 19|29 22
106  |3 11|4 9|5 5|6 3|7 16|8 12|10 6|11 2|12 17|13 14|14 13|15 1|16 7|17 15|20 18|21 19|22 20|23 23|24 24|26 21|27 25|28 22|29 26
107  |3 18|4 16|5 12|6 10|7 29|8 20|10 13|11 6|12 28|13 24|14 21|15 3|16 14|17 25|20 32|21 33|22 1|23 9|24 2|26 4|27 5|28 7|29 8
108  |3 13|4 9|5 5|6 3|7 29|8 17|10 6|11 2|12 28|13 23|14 18|15 1|16 7|17 24|20 32|21 33|22 11|23 25|24 12|26 14|27 15|28 19|29 20
109  |3 6|4 24|5 26|6 30|7 23|8 32|10 27|11 29|12 22|13 34|14 33|15 28|16 8|17 35|20 4|21 21|22 18|23 5|24 15|26 19|27 16|28 20|29 17
110  |3 19|5 22|7 18|8 16|9 21|10 23|12 13|13 14|14 17|16 24|17 15|20 12|21 11|22 8|23 7|24 2|26 9|27 1|28 10|29 3
111  |3 9|5 6|7 10|8 11|9 7|10 4|12 15|13 13|14 12|16 5|17 14|20 16|21 17|22 18|23 21|24 22|26 19|27 23|28 20|29 24
112  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
113  |3 11|4 17|5 4|6 19|7 9|8 12|10 5|11 1|12 15|13 13|14 7|15 18|17 8|20 16|21 10|22 31|23 28|24 32|26 22|27 23|28 25|29 26
114  |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
115  |3 21|4 23|5 26|6 32|7 16|8 19|10 27|11 30|12 15|13 17|14 20|15 29|17 18|20 14|21 5|22 1|23 4|24 6|26 2|27 7|28 3|29 8
116  |3 21|4 23|5 28|7 16|8 19|10 29|11 32|12 15|13 17|14 20|15 31|16 30|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
117  |3 1|4 10|5 33|6 28|7 12|8 5|10 31|11 7|12 2|13 4|14 27|15 30|17 26|20 3|21 13|22 14|23 17|24 18|26 15|27 19|28 16|29 20
118  |3 12|4 14|5 16|6 21|7 7|8 10|10 17|11 20|12 6|13 8|14 11|15 19|16 18|17 9|20 5|21 4|22 1|23 36|24 33|26 2|27 34|28 3|29 35
119  |3 8|5 14|6 19|7 7|8 21|9 11|10 15|11 18|12 6|13 23|14 22|15 17|16 16|17 24|20 5|21 4|22 1|26 3|28 38
120  |1 19|3 15|5 9|6 16|7 14|8 22|9 17|10 7|11 4|12 13|13 23|15 6|16 8|17 24|20 12|21 11|22 1|26 10|28 25
121  |3 20|4 22|5 24|6 30|7 16|8 19|10 25|11 28|12 15|13 17|15 27|17 18|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
122  |3 22|4 28|5 3|6 24|7 21|8 29|10 4|11 1|12 20|13 30|15 26|17 31|20 19|21 11|22 5|23 10|24 6|26 8|27 12|28 9|29 13
123  |3 20|4 22|5 24|6 30|7 16|8 18|10 25|11 28|12 15|13 17|14 19|15 27|20 14|21 13|22 10|23 9|24 6|26 11|27 7|28 12|29 8
124  |3 18|4 15|5 12|6 10|7 32|8 21|10 2|11 6|12 25|13 23|14 8|15 1|17 11|20 27|21 14|22 4|23 17|24 5|26 28|27 24|28 30|29 26
125  |3 6|4 4|5 2|7 18|8 7|10 12|11 1|12 10|13 8|14 16|15 13|16 14|17 17|20 11|21 19|22 22|26 21|28 37
126  |3 8|4 19|5 17|6 11|7 7|8 22|9 18|10 15|11 12|12 6|13 24|14 23|15 14|17 25|20 5|21 4|22 1|26 3|28 26
127  |3 19|4 21|5 23|6 32|7 15|8 17|10 24|11 30|12 27|13 29|14 18|15 28|16 26|17 16|20 14|21 13|22 9|23 12|26 10|28 11|29 1
128  |3 21|4 23|5 25|6 31|7 16|8 19|10 26|11 29|12 15|13 17|14 20|15 28|17 18|20 14|21 13|22 10|24 6|26 11|27 7|28 12|29 8
129  |3 12|4 10|5 3|6 5|7 17|8 13|10 2|11 6|12 18|13 15|14 14|15 8|17 16|20 19|21 20|22 21|23 24|24 25|27 26|28 23|29 27
130  |3 10|4 6|5 8|6 1|7 21|8 11|9 4|10 5|11 7|12 13|13 12|14 19|15 9|17 20|20 14|21 22|22 26|26 25|28 43
131  |3 13|4 15|5 17|6 19|7 8|8 11|9 16|10 22|11 20|12 7|13 9|14 12|15 21|17 10|20 6|21 5|22 2|26 3|28 4
132  |3 22|5 25|7 21|8 8|9 24|10 26|12 11|13 9|16 27|17 10|19 6|20 12|21 13|22 1|23 14|24 15|26 2|27 5|28 3|29 16
133  |3 13|4 15|5 17|6 22|7 8|8 11|10 18|11 21|12 7|13 9|14 12|15 20|16 19|17 10|20 6|21 5|22 1|23 4|26 2|28 3|29 25
134  |3 14|4 1|5 19|6 20|7 13|8 15|10 4|11 3|12 12|13 11|14 16|15 21|20 5|21 24|22 6|23 27|24 7|26 25|27 28|28 26|29 29
135  |3 15|4 10|5 6|6 4|7 29|8 19|10 7|11 2|12 28|13 23|15 1|17 24|20 30|21 31|22 12|24 13|26 16|27 17|28 20|29 21
136  |3 13|4 11|5 7|6 5|7 22|8 17|9 10|10 8|11 3|12 21|13 19|15 2|17 20|20 23|21 24|22 1|26 18|28 40
137  |3 10|4 21|5 19|7 11|8 9|10 17|11 15|12 6|13 7|15 16|16 18|17 8|20 5|21 4|22 2|26 3|28 22
138  |3 25|4 29|5 31|6 28|7 24|8 22|10 32|11 1|12 19|13 20|14 23|15 33|16 34|17 21|20 18|21 17|22 14|23 13|26 15|28 16|29 2
139  |3 24|4 26|5 28|6 33|7 19|8 22|10 29|11 32|12 18|13 20|14 23|15 31|16 30|17 21|20 17|21 16|22 12|23 15|26 13|28 14|29 2
140  |3 6|4 5|5 3|6 15|7 13|8 7|10 4|11 1|12 9|13 8|15 11|20 10|21 28|22 29|23 25|24 30|26 19|27 20|28 22|29 23
141  |3 21|4 27|5 29|6 35|7 20|8 22|10 31|11 34|12 19|13 24|14 23|15 33|16 32|17 25|20 18|21 17|22 2|23 4|26 1|28 3|29 16
142  |3 12|4 15|5 16|6 25|7 32|8 13|10 17|11 18|12 11|13 14|14 33|15 24|16 23|17 34|20 10|21 31|22 35|23 28|26 29|28 30|29 27
143  |3 20|4 13|5 9|6 7|7 29|8 22|10 10|11 6|12 28|13 25|14 23|15 5|16 11|17 26|20 30|21 31|22 4|23 27|26 21|28 24|29 3
144  |3 12|4 10|5 6|7 20|8 14|10 7|11 3|12 19|13 16|15 2|16 8|17 17|20 21|21 22|22 1|26 15|28 23
145  |3 20|5 13|6 7|7 19|8 16|9 15|10 11|11 8|12 18|13 21|15 10|17 22|20 17|21 4|22 1|26 3|28 23
146  |3 23|4 25|5 27|6 32|7 18|8 21|10 28|11 31|12 17|13 19|14 22|15 30|16 29|17 20|20 16|21 15|22 11|23 14|26 12|28 13
147  |1 6|3 5|4 10|6 11|7 25|8 4|12 2|13 3|14 26|17 27|20 1|21 23|22 28|23 16|24 29|26 14|27 17|28 15|29 18
148  |3 12|4 14|5 16|6 21|7 7|8 10|10 17|11 20|12 6|13 8|14 11|15 19|16 18|17 9|20 5|21 4|22 1|23 23|24 24|26 2|27 25|28 3|29 26
149  |3 8|4 18|5 16|6 11|7 7|8 19|10 14|11 12|12 6|13 21|14 20|15 13|16 15|17 22|20 5|21 4|22 1|23 37|26 2|28 3|29 36
150  |3 24|4 7|5 11|6 13|7 23|8 20|10 17|11 14|12 22|13 25|15 16|17 26|20 21|21 5|22 1|26 3|28 4
[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  +3.00111 -0.000000 -0.000000 +1.000000 -0.158663  -1.10383  +0.31669  +0.00000
2     25  +0.72324 +0.999921 +0.012563 +0.000000 +3.141593  -0.08015  +0.24428  +0.00000
3     24  +0.78507 +0.000000 +0.000000 +1.000000 +0.009095  +1.27601  -0.10867  +0.00000
4     25  +1.99637 +0.999713 -0.023939 +0.000000 +3.141593  -0.03696  -0.07726  +0.00000
5     24  +0.73074 +0.999943 +0.010722 +0.000000 +3.141593  -0.09846  +0.23226  +0.00000
6     24  +0.73074 +0.999943 +0.010721 +0.000000 +3.141593  -0.09847  +0.23226  +0.00000
7     24  +0.73073 +0.999992 +0.003898 +0.000000 +3.141593  -0.00407  +0.11011  +0.00000
8     24  +0.73074 +0.999992 +0.003899 +0.000000 +3.141593  -0.00406  +0.11011  +0.00000
9     24  +2.15237 +0.000000 +0.000000 +1.000000 +0.058893  +0.06641  +0.46545  +0.00000
10    24  +2.30254 +0.999908 +0.013570 +0.000000 +3.141593  -0.03173  +0.48957  +0.00000
11    23  +1.91109 +0.999632 +0.027109 +0.000000 +3.141593  -0.12996  +0.17720  +0.00000
12    23  +0.70404 +0.999951 +0.009896 +0.000000 +3.141593  -0.19676  +0.19257  +0.00000
13    24  +0.73073 +0.999160 +0.040969 +0.000000 +3.141593  +0.27242  +0.51686  +0.00000
14    23  +0.73044 +0.999936 +0.011322 +0.000000 +3.141593  -0.11972  +0.25588  +0.00000
15    23  +0.70404 +0.999995 +0.003038 +0.000000 +3.141593  -0.09515  +0.06984  +0.00000
16    23  +0.74173 +0.999925 +0.012273 +0.000000 +3.141593  -0.10815  +0.21962  +0.00000
17    23  +0.73735 +0.999905 +0.013787 +0.000000 +3.141593  -0.10171  +0.21112  +0.00000
18    23  +0.74173 +0.999925 +0.012273 +0.000000 +3.141593  -0.10815  +0.21962  +0.00000
19    23  +1.69932 +0.998774 +0.049508 +0.000000 +3.141593  -0.07552  +0.12712  +0.00000
20    23  +0.72581 +0.999864 +0.016499 +0.000000 +3.141593  -0.10222  +0.20089  +0.00000
21    23  +1.89772 +0.999326 +0.036696 +0.000000 +3.141593  -0.14396  +0.15130  +0.00000
22    23  +0.69267 +0.999999 +0.001034 +0.000000 +3.141593  -0.09768  +0.16189  +0.00000
23    23  +1.10183 +0.999939 +0.011018 +0.000000 +3.141593  -0.05864  +0.25880  +0.00000
24    22  +0.69968 +0.999919 +0.012766 +0.000000 +3.141593  -0.17533  +0.12266  +0.00000
25    23  +5.97879 -0.000000 -0.000000 +1.000000 -0.305055  +0.32312  +0.19538  +0.00000
26    23  +0.74173 +0.999994 +0.003336 +0.000000 +3.141593  -0.33486  +0.28457  +0.00000
27    23  +2.27573 +0.999323 +0.036796 +0.000000 +3.141593  -0.08820  +0.63619  +0.00000
28    23  +0.69266 +0.999859 +0.016764 +0.000000 +3.141593  +0.11850  +0.28929  +0.00000
29    23  +2.19226 +0.000000 +0.000000 +1.000000 +0.066943  +0.06373  +0.43578  +0.00000
30    23  +2.19226 +0.000000 +0.000000 +1.000000 +0.066943  +0.06373  +0.43578  +0.00000
31    23  +2.27573 +0.999323 +0.036796 +0.000000 +3.141593  -0.08820  +0.63619  +0.00000
32    24  +0.71726 +0.998879 +0.047333 +0.000000 +3.141593  -1.36766  -0.05296  +0.00000
33    22  +1.71006 +0.999045 +0.043701 +0.000000 +3.141593  +0.20153  +0.17787  +0.00000
34    23  +0.70404 +0.999627 +0.027299 +0.000000 +3.141593  +0.01228  +0.58010  +0.00000
35    23  +0.69266 +0.999999 +0.001625 +0.000000 +3.141593  +0.31237  +0.16265  +0.00000
36    23  +0.69267 +0.999943 +0.010680 +0.000000 +3.141593  +0.19988  +0.16521  +0.00000
37    23  +2.18287 +0.000000 +0.000000 +1.000000 +0.052593  +0.29891  +0.47279  +0.00000
38    23  +0.69266 +0.999999 +0.001625 +0.000000 +3.141593  +0.31237  +0.16265  +0.00000
39    23  +0.69266 +0.999999 +0.001625 +0.000000 +3.141593  +0.31237  +0.16265  +0.00000
40    23  +0.74173 +0.999096 +0.042520 +0.000000 +3.141593  +0.26185  +0.50537  +0.00000
41    22  +0.67046 +0.999854 +0.017067 +0.000000 +3.141593  +0.03031  +0.26103  +0.00000
42    23  +1.88138 -0.000000 -0.000000 +1.000000 -0.136995  +0.52649  -0.38932  +0.00000
43    21  +1.06414 +0.998667 -0.051607 +0.000000 +3.141593  -0.54940  -0.24695  +0.00000
44    21  +1.06414 +0.998667 -0.051607 +0.000000 +3.141593  -0.54940  -0.24695  +0.00000
45    21  +1.95521 +0.996622 -0.082123 +0.000000 +3.141593  -0.91253  -0.47059  +0.00000
46    22  +0.67046 +0.999941 +0.010905 +0.000000 +3.141593  +0.11800  +0.13602  +0.00000
47    22  +2.31464 +0.999493 +0.031827 +0.000000 +3.141593  -0.04966  +0.66304  +0.00000
48    22  +0.69080 +0.999753 +0.022244 +0.000000 +3.141593  +0.11335  +0.26732  +0.00000
49    22  +1.67202 -0.000000 -0.000000 +1.000000 -3.048518  +0.13255  +0.12984  +0.00000
50    22  +2.40048 +0.999890 +0.014850 +0.000000 +3.141593  +0.03332  +0.71328  +0.00000
51    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
52    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
53    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
54    23  +2.18677 +0.998637 -0.052188 +0.000000 +3.141593  -1.26345  +0.71280  +0.00000
55    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
56    23  +2.18677 +0.998637 -0.052188 +0.000000 +3.141593  -1.26345  +0.71280  +0.00000
57    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
58    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
59    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
60    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
61    23  +2.18677 +0.998637 -0.052188 +0.000000 +3.141593  -1.26345  +0.71280  +0.00000
62    23  +1.88136 +0.999225 +0.039365 +0.000000 +3.141593  +0.63810  +0.29870  +0.00000
63    23  +0.73044 +0.999967 +0.008152 +0.000000 +3.141593  -0.15109  +0.75496  +0.00000
64    23  +0.72581 +0.998964 +0.045504 +0.000000 +3.141593  -1.38688  -0.05830  +0.00000
65    21  +1.92026 +0.999542 -0.030247 +0.000000 +3.141593  -0.59303  -0.04770  +0.00000
66    21  +1.71632 +0.998689 +0.051185 +0.000000 +3.141593  +0.15629  +0.12254  +0.00000
67    21  +1.63703 +0.999938 +0.011100 +0.000000 +3.141593  -0.11103  +0.26982  +0.00000
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