3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    3.2291   29.8676    5.8339 O   0  0  0  0  0  0
    2.8106   28.7431    6.1080 C   0  0  0  0  0  0
    3.6530   27.5371    5.8063 C   0  0  0  0  0  0
    4.5313   27.5828    4.7041 C   0  0  0  0  0  0
    5.3474   26.4799    4.3941 C   0  0  0  0  0  0
    3.6239   26.3751    6.6165 C   0  0  0  0  0  0
    4.4477   25.2696    6.3087 C   0  0  0  0  0  0
    5.3055   25.3185    5.1895 C   0  0  0  0  0  0
    6.1897   24.1406    4.8168 C   0  0  0  0  0  0
    5.4385   23.0829    4.1460 N   0  0  0  0  0  0
    5.5382   23.1726    2.6840 C   0  0  0  0  0  0
    4.7118   22.0715    1.9897 C   0  0  0  0  0  0
    5.8583   21.7453    4.5654 C   0  0  0  0  0  0
    5.0104   20.6572    3.8796 C   0  0  0  0  0  0
    5.1239   20.7296    2.4216 N   0  0  0  0  0  0
    4.3471   19.6836    1.7696 C   0  0  0  0  0  0
    1.5931   28.4881    6.6176 N   0  0  0  0  0  0
    0.6867   29.4099    7.2115 C   0  0  0  0  0  0
    0.6838   30.7867    6.8863 C   0  0  0  0  0  0
   -0.2604   31.6508    7.4696 C   0  0  0  0  0  0
   -1.2177   31.1456    8.3646 C   0  0  0  0  0  0
   -1.2442   29.7746    8.6928 C   0  0  0  0  0  0
   -0.2860   28.9110    8.1065 C   0  0  0  0  0  0
   -2.2105   29.3679    9.5426 N   0  0  0  0  0  0
   -2.5159   28.2566   10.2850 C   0  0  0  0  0  0
   -3.6461   28.3742   10.9526 N   0  0  0  0  0  0
   -4.0336   27.3154   11.6793 C   0  0  0  0  0  0
   -3.2760   26.1399   11.7315 C   0  0  0  0  0  0
   -2.0821   26.1331   10.9958 C   0  0  0  0  0  0
   -1.7081   27.2052   10.2746 N   0  0  0  0  0  0
   -1.1557   24.9912   10.9949 C   0  0  0  0  0  0
   -1.1688   24.0467   12.0401 C   0  0  0  0  0  0
   -0.2869   22.9494   11.9982 C   0  0  0  0  0  0
    0.5956   22.8462   10.9112 C   0  0  0  0  0  0
    0.6337   23.7437    9.9089 N   0  0  0  0  0  0
   -0.2224   24.7878    9.9587 C   0  0  0  0  0  0
    1.3020   27.5248    6.5926 H   0  0  0  0  0  0
   -2.9220   30.0620    9.6910 H   0  0  0  0  0  0
    4.5737   28.4694    4.0861 H   0  0  0  0  0  0
    6.0145   26.5267    3.5462 H   0  0  0  0  0  0
    2.9825   26.3286    7.4837 H   0  0  0  0  0  0
    4.4266   24.3901    6.9354 H   0  0  0  0  0  0
    7.0327   24.4642    4.2045 H   0  0  0  0  0  0
    6.6155   23.7587    5.7454 H   0  0  0  0  0  0
    5.1938   24.1490    2.3410 H   0  0  0  0  0  0
    6.5819   23.0849    2.3722 H   0  0  0  0  0  0
    3.6539   22.2287    2.2043 H   0  0  0  0  0  0
    4.8284   22.1711    0.9106 H   0  0  0  0  0  0
    6.9120   21.5890    4.3349 H   0  0  0  0  0  0
    5.7499   21.6434    5.6447 H   0  0  0  0  0  0
    5.3290   19.6755    4.2346 H   0  0  0  0  0  0
    3.9644   20.7726    4.1784 H   0  0  0  0  0  0
    4.6475   18.6954    2.1246 H   0  0  0  0  0  0
    3.2820   19.8001    1.9700 H   0  0  0  0  0  0
    4.4896   19.7075    0.6884 H   0  0  0  0  0  0
    1.3914   31.2014    6.1825 H   0  0  0  0  0  0
   -0.2552   32.7019    7.2236 H   0  0  0  0  0  0
   -1.9425   31.8247    8.7900 H   0  0  0  0  0  0
   -0.2886   27.8574    8.3338 H   0  0  0  0  0  0
   -4.9583   27.4165   12.2293 H   0  0  0  0  0  0
   -3.5925   25.2946   12.3222 H   0  0  0  0  0  0
   -1.8553   24.1647   12.8641 H   0  0  0  0  0  0
   -0.2839   22.2060   12.7797 H   0  0  0  0  0  0
    1.2914   22.0245   10.8484 H   0  0  0  0  0  0
   -0.1641   25.4840    9.1341 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.377070

> <r_i_glide_gscore>
-7.377070

> <r_i_glide_lipo>
-1.997220

> <r_i_glide_hbond>
-0.411676

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-49.175477

> <r_i_glide_ecoul>
-1.810502

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-1.504318

> <r_i_glide_emodel>
-88.597659

> <r_i_glide_energy>
-50.985979

> <r_i_glide_einternal>
4.397789

> <i_i_glide_confnum>
46

> <i_i_glide_posenum>
318

> <s_m_entry_name>
1Y57-dup1.1

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    1.3019   26.2964   11.1183 O   0  0  0  0  0  0
    1.0538   25.1137   10.8853 C   0  0  0  0  0  0
    0.1268   24.3517   11.7881 C   0  0  0  0  0  0
    0.0904   22.9454   11.6908 C   0  0  0  0  0  0
   -0.7542   22.1925   12.5265 C   0  0  0  0  0  0
   -0.6779   24.9961   12.7601 C   0  0  0  0  0  0
   -1.5218   24.2397   13.6035 C   0  0  0  0  0  0
   -1.5667   22.8348   13.4806 C   0  0  0  0  0  0
   -2.4779   21.9917   14.3565 C   0  0  0  0  0  0
   -1.7241   21.0762   15.2091 N   0  0  0  0  0  0
   -0.7858   21.7830   16.0896 C   0  0  0  0  0  0
    0.0274   20.8018   16.9576 C   0  0  0  0  0  0
   -2.5927   20.2304   16.0284 C   0  0  0  0  0  0
   -1.7673   19.2420   16.8739 C   0  0  0  0  0  0
   -0.8453   19.9434   17.7692 N   0  0  0  0  0  0
   -0.0836   19.0132   18.5923 C   0  0  0  0  0  0
    1.6097   24.4019    9.8897 N   0  0  0  0  0  0
    2.4298   24.8795    8.8299 C   0  0  0  0  0  0
    3.4253   24.0790    8.2219 C   0  0  0  0  0  0
    4.1822   24.5829    7.1487 C   0  0  0  0  0  0
    3.9394   25.8784    6.6637 C   0  0  0  0  0  0
    2.9425   26.6896    7.2437 C   0  0  0  0  0  0
    2.1882   26.1781    8.3286 C   0  0  0  0  0  0
    2.7580   27.9123    6.7030 N   0  0  0  0  0  0
    1.9137   28.9810    6.8591 C   0  0  0  0  0  0
    2.2943   30.0452    6.1813 N   0  0  0  0  0  0
    1.5026   31.1256    6.2549 C   0  0  0  0  0  0
    0.3281   31.1285    7.0159 C   0  0  0  0  0  0
    0.0306   29.9469    7.7100 C   0  0  0  0  0  0
    0.8377   28.8740    7.6265 N   0  0  0  0  0  0
   -1.1391   29.8159    8.5914 C   0  0  0  0  0  0
   -1.8536   30.9517    9.0206 C   0  0  0  0  0  0
   -2.9854   30.7924    9.8436 C   0  0  0  0  0  0
   -3.3534   29.4922   10.2246 C   0  0  0  0  0  0
   -2.6775   28.3947    9.8366 N   0  0  0  0  0  0
   -1.5978   28.5618    9.0419 C   0  0  0  0  0  0
    1.3999   23.4173    9.8865 H   0  0  0  0  0  0
    3.4173   28.1243    5.9746 H   0  0  0  0  0  0
    0.7105   22.4401   10.9628 H   0  0  0  0  0  0
   -0.7742   21.1163   12.4408 H   0  0  0  0  0  0
   -0.6438   26.0692   12.8746 H   0  0  0  0  0  0
   -2.1264   24.7367   14.3479 H   0  0  0  0  0  0
   -3.1371   22.6226   14.9544 H   0  0  0  0  0  0
   -3.1240   21.4239   13.6860 H   0  0  0  0  0  0
   -0.1000   22.3925   15.4998 H   0  0  0  0  0  0
   -1.3285   22.4709   16.7427 H   0  0  0  0  0  0
    0.6609   20.1926   16.3115 H   0  0  0  0  0  0
    0.6969   21.3724   17.6011 H   0  0  0  0  0  0
   -3.2124   20.8441   16.6821 H   0  0  0  0  0  0
   -3.2687   19.6631   15.3894 H   0  0  0  0  0  0
   -2.4442   18.6086   17.4502 H   0  0  0  0  0  0
   -1.2083   18.5772   16.2090 H   0  0  0  0  0  0
   -0.7491   18.3645   19.1660 H   0  0  0  0  0  0
    0.5557   18.3771   17.9801 H   0  0  0  0  0  0
    0.5527   19.5475   19.2991 H   0  0  0  0  0  0
    3.6191   23.0697    8.5558 H   0  0  0  0  0  0
    4.9453   23.9712    6.6916 H   0  0  0  0  0  0
    4.5228   26.2402    5.8293 H   0  0  0  0  0  0
    1.4148   26.7739    8.7854 H   0  0  0  0  0  0
    1.8198   31.9982    5.7019 H   0  0  0  0  0  0
   -0.3005   32.0033    7.0734 H   0  0  0  0  0  0
   -1.5348   31.9361    8.7146 H   0  0  0  0  0  0
   -3.5568   31.6441   10.1773 H   0  0  0  0  0  0
   -4.2091   29.3308   10.8608 H   0  0  0  0  0  0
   -1.0846   27.6570    8.7486 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.348653

> <r_i_glide_gscore>
-7.348653

> <r_i_glide_lipo>
-2.116095

> <r_i_glide_hbond>
-0.600575

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-53.544635

> <r_i_glide_ecoul>
-4.561212

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.543523

> <r_i_glide_emodel>
-100.387342

> <r_i_glide_energy>
-58.105847

> <r_i_glide_einternal>
3.976891

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
149

> <s_m_entry_name>
1Y57-dup1.2

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.4938   22.6502    6.4478 O   0  0  0  0  0  0
    5.3333   22.7576    6.8436 C   0  0  0  0  0  0
    4.7390   21.6906    7.7171 C   0  0  0  0  0  0
    3.8658   22.0739    8.7559 C   0  0  0  0  0  0
    3.2772   21.1054    9.5891 C   0  0  0  0  0  0
    4.9938   20.3131    7.5043 C   0  0  0  0  0  0
    4.3982   19.3400    8.3373 C   0  0  0  0  0  0
    3.5445   19.7374    9.3880 C   0  0  0  0  0  0
    2.9036   18.7196   10.3162 C   0  0  0  0  0  0
    3.7323   18.4489   11.4879 N   0  0  0  0  0  0
    3.9435   19.6484   12.3077 C   0  0  0  0  0  0
    4.8489   19.3550   13.5209 C   0  0  0  0  0  0
    3.1778   17.3918   12.3341 C   0  0  0  0  0  0
    4.1030   17.0957   13.5298 C   0  0  0  0  0  0
    4.2990   18.2841   14.3623 N   0  0  0  0  0  0
    5.1495   18.0012   15.5109 C   0  0  0  0  0  0
    4.5014   23.7554    6.4982 N   0  0  0  0  0  0
    4.7918   24.8934    5.6954 C   0  0  0  0  0  0
    5.6661   24.8346    4.5848 C   0  0  0  0  0  0
    5.8884   25.9782    3.7965 C   0  0  0  0  0  0
    5.2276   27.1801    4.0985 C   0  0  0  0  0  0
    4.3402   27.2593    5.1914 C   0  0  0  0  0  0
    4.1258   26.1053    5.9852 C   0  0  0  0  0  0
    3.7292   28.4448    5.3983 N   0  0  0  0  0  0
    2.6444   28.9288    6.0826 C   0  0  0  0  0  0
    2.4186   30.2076    5.8580 N   0  0  0  0  0  0
    1.3534   30.7507    6.4659 C   0  0  0  0  0  0
    0.5193   29.9999    7.3020 C   0  0  0  0  0  0
    0.8651   28.6529    7.4829 C   0  0  0  0  0  0
    1.9387   28.1259    6.8671 N   0  0  0  0  0  0
    0.1164   27.7527    8.3724 C   0  0  0  0  0  0
    0.3602   26.3652    8.3711 C   0  0  0  0  0  0
   -0.3547   25.5317    9.2531 C   0  0  0  0  0  0
   -1.3082   26.1202   10.0989 C   0  0  0  0  0  0
   -1.5660   27.4413   10.1073 N   0  0  0  0  0  0
   -0.8682   28.2298    9.2608 C   0  0  0  0  0  0
    3.5688   23.6960    6.8726 H   0  0  0  0  0  0
    4.1811   29.2083    4.9260 H   0  0  0  0  0  0
    3.6515   23.1213    8.9198 H   0  0  0  0  0  0
    2.6117   21.4120   10.3822 H   0  0  0  0  0  0
    5.6341   19.9936    6.6959 H   0  0  0  0  0  0
    4.5902   18.2913    8.1643 H   0  0  0  0  0  0
    1.9042   19.0394   10.6150 H   0  0  0  0  0  0
    2.7713   17.8042    9.7384 H   0  0  0  0  0  0
    4.3931   20.4413   11.7087 H   0  0  0  0  0  0
    2.9850   20.0343   12.6635 H   0  0  0  0  0  0
    5.8444   19.0836   13.1673 H   0  0  0  0  0  0
    4.9641   20.2688   14.1036 H   0  0  0  0  0  0
    2.1896   17.6751   12.6962 H   0  0  0  0  0  0
    3.0544   16.4780   11.7538 H   0  0  0  0  0  0
    3.6759   16.2854   14.1235 H   0  0  0  0  0  0
    5.0676   16.7363   13.1597 H   0  0  0  0  0  0
    4.7399   17.1835   16.1080 H   0  0  0  0  0  0
    6.1534   17.7146   15.1975 H   0  0  0  0  0  0
    5.2367   18.8755   16.1574 H   0  0  0  0  0  0
    6.1702   23.9186    4.3118 H   0  0  0  0  0  0
    6.5612   25.9307    2.9537 H   0  0  0  0  0  0
    5.4022   28.0424    3.4713 H   0  0  0  0  0  0
    3.4468   26.1360    6.8216 H   0  0  0  0  0  0
    1.1735   31.8006    6.2835 H   0  0  0  0  0  0
   -0.3328   30.4457    7.7907 H   0  0  0  0  0  0
    1.0946   25.9479    7.6997 H   0  0  0  0  0  0
   -0.1797   24.4677    9.2803 H   0  0  0  0  0  0
   -1.8813   25.5135   10.7820 H   0  0  0  0  0  0
   -1.1007   29.2845    9.3002 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.337648

> <r_i_glide_gscore>
-7.337648

> <r_i_glide_lipo>
-1.526520

> <r_i_glide_hbond>
-0.900000

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-43.482051

> <r_i_glide_ecoul>
-8.768108

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-1.206985

> <r_i_glide_emodel>
-89.491137

> <r_i_glide_energy>
-52.250159

> <r_i_glide_einternal>
2.985108

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
201

> <s_m_entry_name>
1Y57-dup1.3

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.6775   22.7171    6.2806 O   0  0  0  0  0  0
    5.5211   22.7822    6.6970 C   0  0  0  0  0  0
    4.9684   21.6745    7.5469 C   0  0  0  0  0  0
    3.8909   21.9571    8.4115 C   0  0  0  0  0  0
    3.3350   20.9454    9.2153 C   0  0  0  0  0  0
    5.4660   20.3497    7.4763 C   0  0  0  0  0  0
    4.9040   19.3324    8.2792 C   0  0  0  0  0  0
    3.8414   19.6326    9.1575 C   0  0  0  0  0  0
    3.2268   18.5683   10.0506 C   0  0  0  0  0  0
    3.9396   18.4394   11.3189 N   0  0  0  0  0  0
    3.9063   19.6801   12.1031 C   0  0  0  0  0  0
    4.6924   19.5396   13.4221 C   0  0  0  0  0  0
    3.4224   17.3470   12.1436 C   0  0  0  0  0  0
    4.2305   17.2057   13.4476 C   0  0  0  0  0  0
    4.1820   18.4339   14.2432 N   0  0  0  0  0  0
    4.9204   18.2950   15.4915 C   0  0  0  0  0  0
    4.6584   23.7677    6.3945 N   0  0  0  0  0  0
    4.8974   24.9201    5.5953 C   0  0  0  0  0  0
    5.7405   24.8935    4.4596 C   0  0  0  0  0  0
    5.9118   26.0495    3.6768 C   0  0  0  0  0  0
    5.2306   27.2317    4.0097 C   0  0  0  0  0  0
    4.3733   27.2786    5.1282 C   0  0  0  0  0  0
    4.2104   26.1122    5.9161 C   0  0  0  0  0  0
    3.7396   28.4465    5.3643 N   0  0  0  0  0  0
    2.6447   28.8919    6.0587 C   0  0  0  0  0  0
    2.3867   30.1682    5.8558 N   0  0  0  0  0  0
    1.3097   30.6745    6.4747 C   0  0  0  0  0  0
    0.4964   29.8894    7.2998 C   0  0  0  0  0  0
    0.8761   28.5487    7.4576 C   0  0  0  0  0  0
    1.9610   28.0588    6.8311 N   0  0  0  0  0  0
    0.1520   27.6155    8.3335 C   0  0  0  0  0  0
   -0.7474   28.0877    9.3096 C   0  0  0  0  0  0
   -1.4456   27.1682   10.1161 C   0  0  0  0  0  0
   -1.2029   25.7985    9.9266 C   0  0  0  0  0  0
   -0.3386   25.3263    9.0090 N   0  0  0  0  0  0
    0.3193   26.2194    8.2378 C   0  0  0  0  0  0
    3.7416   23.6862    6.8023 H   0  0  0  0  0  0
    4.1776   29.2304    4.9128 H   0  0  0  0  0  0
    3.4922   22.9611    8.4642 H   0  0  0  0  0  0
    2.5112   21.1751    9.8747 H   0  0  0  0  0  0
    6.2697   20.1024    6.7990 H   0  0  0  0  0  0
    5.2827   18.3229    8.2143 H   0  0  0  0  0  0
    2.1675   18.7661   10.2208 H   0  0  0  0  0  0
    3.2774   17.6273    9.5017 H   0  0  0  0  0  0
    4.3232   20.5048   11.5237 H   0  0  0  0  0  0
    2.8730   19.9529   12.3315 H   0  0  0  0  0  0
    5.7480   19.3850   13.1950 H   0  0  0  0  0  0
    4.6269   20.4778   13.9728 H   0  0  0  0  0  0
    2.3716   17.5146   12.3794 H   0  0  0  0  0  0
    3.4795   16.4078   11.5943 H   0  0  0  0  0  0
    3.8384   16.3665   14.0250 H   0  0  0  0  0  0
    5.2682   16.9595   13.2045 H   0  0  0  0  0  0
    4.5461   17.4507   16.0745 H   0  0  0  0  0  0
    5.9813   18.1276   15.3059 H   0  0  0  0  0  0
    4.8245   19.1924   16.1042 H   0  0  0  0  0  0
    6.2590   23.9928    4.1631 H   0  0  0  0  0  0
    6.5611   26.0267    2.8146 H   0  0  0  0  0  0
    5.3658   28.1039    3.3864 H   0  0  0  0  0  0
    3.5552   26.1182    6.7719 H   0  0  0  0  0  0
    1.1034   31.7225    6.3103 H   0  0  0  0  0  0
   -0.3653   30.3057    7.7976 H   0  0  0  0  0  0
   -0.9008   29.1487    9.4323 H   0  0  0  0  0  0
   -2.1480   27.5025   10.8632 H   0  0  0  0  0  0
   -1.7123   25.0646   10.5307 H   0  0  0  0  0  0
    1.0009   25.8014    7.5106 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.317569

> <r_i_glide_gscore>
-7.317569

> <r_i_glide_lipo>
-1.536883

> <r_i_glide_hbond>
-0.900000

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-43.629368

> <r_i_glide_ecoul>
-7.849184

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-1.256651

> <r_i_glide_emodel>
-88.304046

> <r_i_glide_energy>
-51.478552

> <r_i_glide_einternal>
2.497525

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
414

> <s_m_entry_name>
1Y57-dup1.4

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.3698   22.4937    6.1175 O   0  0  0  0  0  0
    5.2465   22.6605    6.5919 C   0  0  0  0  0  0
    4.6788   21.6479    7.5446 C   0  0  0  0  0  0
    4.8490   20.2778    7.2577 C   0  0  0  0  0  0
    4.3441   19.2966    8.1300 C   0  0  0  0  0  0
    4.0172   22.0246    8.7395 C   0  0  0  0  0  0
    3.5153   21.0394    9.6186 C   0  0  0  0  0  0
    3.6714   19.6717    9.3090 C   0  0  0  0  0  0
    3.1260   18.5857   10.2207 C   0  0  0  0  0  0
    3.9549   18.4011   11.4090 N   0  0  0  0  0  0
    3.9576   19.5875   12.2738 C   0  0  0  0  0  0
    4.8645   19.3906   13.5052 C   0  0  0  0  0  0
    3.5466   17.2412   12.2021 C   0  0  0  0  0  0
    4.4739   17.0453   13.4166 C   0  0  0  0  0  0
    4.4630   18.2180   14.2932 N   0  0  0  0  0  0
    5.3158   18.0255   15.4587 C   0  0  0  0  0  0
    4.4290   23.6783    6.2715 N   0  0  0  0  0  0
    4.7439   24.8458    5.5220 C   0  0  0  0  0  0
    5.6450   24.8266    4.4316 C   0  0  0  0  0  0
    5.8915   25.9994    3.6951 C   0  0  0  0  0  0
    5.2285   27.1918    4.0286 C   0  0  0  0  0  0
    4.3149   27.2322    5.1018 C   0  0  0  0  0  0
    4.0762   26.0487    5.8435 C   0  0  0  0  0  0
    3.7041   28.4117    5.3408 N   0  0  0  0  0  0
    2.6236   28.8781    6.0439 C   0  0  0  0  0  0
    2.3862   30.1582    5.8398 N   0  0  0  0  0  0
    1.3240   30.6850    6.4672 C   0  0  0  0  0  0
    0.5047   29.9164    7.3019 C   0  0  0  0  0  0
    0.8622   28.5696    7.4599 C   0  0  0  0  0  0
    1.9326   28.0592    6.8249 N   0  0  0  0  0  0
    0.1301   27.6516    8.3450 C   0  0  0  0  0  0
   -0.7672   28.1412    9.3144 C   0  0  0  0  0  0
   -1.4734   27.2359   10.1300 C   0  0  0  0  0  0
   -1.2405   25.8624    9.9561 C   0  0  0  0  0  0
   -0.3785   25.3737    9.0452 N   0  0  0  0  0  0
    0.2872   26.2533    8.2651 C   0  0  0  0  0  0
    3.4887   23.6114    6.6247 H   0  0  0  0  0  0
    4.1518   29.1867    4.8833 H   0  0  0  0  0  0
    5.3649   19.9768    6.3560 H   0  0  0  0  0  0
    4.4794   18.2507    7.8980 H   0  0  0  0  0  0
    3.9024   23.0671    8.9961 H   0  0  0  0  0  0
    3.0193   21.3335   10.5320 H   0  0  0  0  0  0
    2.0918   18.7932   10.4991 H   0  0  0  0  0  0
    3.1063   17.6641    9.6379 H   0  0  0  0  0  0
    4.2962   20.4612   11.7156 H   0  0  0  0  0  0
    2.9421   19.8094   12.6110 H   0  0  0  0  0  0
    5.8990   19.2873   13.1751 H   0  0  0  0  0  0
    4.8226   20.2891   14.1207 H   0  0  0  0  0  0
    2.5173   17.3571   12.5413 H   0  0  0  0  0  0
    3.5803   16.3414   11.5887 H   0  0  0  0  0  0
    4.1603   16.1580   13.9696 H   0  0  0  0  0  0
    5.4917   16.8510   13.0662 H   0  0  0  0  0  0
    5.0206   17.1335   16.0154 H   0  0  0  0  0  0
    6.3597   17.9070   15.1686 H   0  0  0  0  0  0
    5.2505   18.8783   16.1358 H   0  0  0  0  0  0
    6.1517   23.9195    4.1347 H   0  0  0  0  0  0
    6.5846   25.9819    2.8677 H   0  0  0  0  0  0
    5.4222   28.0774    3.4406 H   0  0  0  0  0  0
    3.3769   26.0497    6.6637 H   0  0  0  0  0  0
    1.1345   31.7359    6.3017 H   0  0  0  0  0  0
   -0.3450   30.3491    7.8064 H   0  0  0  0  0  0
   -0.9130   29.2046    9.4251 H   0  0  0  0  0  0
   -2.1744   27.5837   10.8723 H   0  0  0  0  0  0
   -1.7562   25.1391   10.5675 H   0  0  0  0  0  0
    0.9667   25.8223    7.5436 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.266198

> <r_i_glide_gscore>
-7.266198

> <r_i_glide_lipo>
-1.530103

> <r_i_glide_hbond>
-0.980561

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-43.145626

> <r_i_glide_ecoul>
-8.083011

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-1.146815

> <r_i_glide_emodel>
-87.761604

> <r_i_glide_energy>
-51.228637

> <r_i_glide_einternal>
3.759581

> <i_i_glide_confnum>
46

> <i_i_glide_posenum>
431

> <s_m_entry_name>
1Y57-dup1.5

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    1.4684   26.1366   11.0634 O   0  0  0  0  0  0
    1.2984   24.9408   10.8269 C   0  0  0  0  0  0
    0.3973   24.1245   11.7082 C   0  0  0  0  0  0
   -0.5033   24.7941   12.5620 C   0  0  0  0  0  0
   -1.3738   24.0675   13.3944 C   0  0  0  0  0  0
    0.3941   22.7079   11.6778 C   0  0  0  0  0  0
   -0.4842   21.9782   12.5094 C   0  0  0  0  0  0
   -1.3645   22.6594   13.3764 C   0  0  0  0  0  0
   -2.3077   21.9068   14.2995 C   0  0  0  0  0  0
   -1.5923   20.9953   15.1885 N   0  0  0  0  0  0
   -0.6823   21.7050   16.0961 C   0  0  0  0  0  0
    0.0915   20.7274   17.0033 C   0  0  0  0  0  0
   -2.4964   20.1636   15.9836 C   0  0  0  0  0  0
   -1.7096   19.1786   16.8689 C   0  0  0  0  0  0
   -0.8164   19.8831   17.7907 N   0  0  0  0  0  0
   -0.0920   18.9565   18.6506 C   0  0  0  0  0  0
    1.9211   24.2634    9.8469 N   0  0  0  0  0  0
    2.7467   24.7879    8.8139 C   0  0  0  0  0  0
    3.8017   24.0440    8.2353 C   0  0  0  0  0  0
    4.5632   24.5915    7.1870 C   0  0  0  0  0  0
    4.2664   25.8739    6.6973 C   0  0  0  0  0  0
    3.2103   26.6286    7.2478 C   0  0  0  0  0  0
    2.4514   26.0736    8.3080 C   0  0  0  0  0  0
    2.9773   27.8417    6.7041 N   0  0  0  0  0  0
    2.0912   28.8763    6.8576 C   0  0  0  0  0  0
    2.4325   29.9552    6.1821 N   0  0  0  0  0  0
    1.5988   31.0036    6.2533 C   0  0  0  0  0  0
    0.4220   30.9599    7.0095 C   0  0  0  0  0  0
    0.1683   29.7669    7.7015 C   0  0  0  0  0  0
    1.0171   28.7265    7.6205 N   0  0  0  0  0  0
   -0.9989   29.5894    8.5781 C   0  0  0  0  0  0
   -1.8008   30.6871    8.9481 C   0  0  0  0  0  0
   -2.9273   30.4816    9.7679 C   0  0  0  0  0  0
   -3.2024   29.1763   10.2058 C   0  0  0  0  0  0
   -2.4425   28.1158    9.8749 N   0  0  0  0  0  0
   -1.3687   28.3265    9.0825 C   0  0  0  0  0  0
    1.7637   23.2692    9.8348 H   0  0  0  0  0  0
    3.6278   28.0779    5.9753 H   0  0  0  0  0  0
   -0.5210   25.8753   12.5842 H   0  0  0  0  0  0
   -2.0575   24.5922   14.0451 H   0  0  0  0  0  0
    1.0526   22.1734   11.0097 H   0  0  0  0  0  0
   -0.4873   20.8986   12.4752 H   0  0  0  0  0  0
   -2.9274   22.5986   14.8722 H   0  0  0  0  0  0
   -2.9894   21.3419   13.6627 H   0  0  0  0  0  0
    0.0289   22.3039   15.5259 H   0  0  0  0  0  0
   -1.2440   22.4031   16.7217 H   0  0  0  0  0  0
    0.7442   20.1076   16.3872 H   0  0  0  0  0  0
    0.7407   21.3003   17.6654 H   0  0  0  0  0  0
   -3.1355   20.7880   16.6078 H   0  0  0  0  0  0
   -3.1522   19.5942   15.3258 H   0  0  0  0  0  0
   -2.4116   18.5556   17.4261 H   0  0  0  0  0  0
   -1.1309   18.5034   16.2319 H   0  0  0  0  0  0
   -0.7827   18.3180   19.2058 H   0  0  0  0  0  0
    0.5651   18.3100   18.0690 H   0  0  0  0  0  0
    0.5214   19.4939   19.3750 H   0  0  0  0  0  0
    4.0389   23.0452    8.5730 H   0  0  0  0  0  0
    5.3715   24.0230    6.7524 H   0  0  0  0  0  0
    4.8551   26.2693    5.8820 H   0  0  0  0  0  0
    1.6336   26.6257    8.7418 H   0  0  0  0  0  0
    1.8837   31.8885    5.7022 H   0  0  0  0  0  0
   -0.2406   31.8093    7.0651 H   0  0  0  0  0  0
   -1.5522   31.6775    8.5994 H   0  0  0  0  0  0
   -3.5642   31.3027   10.0569 H   0  0  0  0  0  0
   -4.0513   28.9808   10.8415 H   0  0  0  0  0  0
   -0.7864   27.4501    8.8359 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-7.133648

> <r_i_glide_gscore>
-7.133648

> <r_i_glide_lipo>
-2.081407

> <r_i_glide_hbond>
-0.530166

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-54.544573

> <r_i_glide_ecoul>
-3.960226

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.413719

> <r_i_glide_emodel>
-101.142687

> <r_i_glide_energy>
-58.504800

> <r_i_glide_einternal>
3.213857

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
304

> <s_m_entry_name>
1Y57-dup1.6

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.2571   22.5770    6.6636 O   0  0  0  0  0  0
    5.2179   22.8490    7.2643 C   0  0  0  0  0  0
    4.7048   21.9227    8.3290 C   0  0  0  0  0  0
    5.5516   20.8993    8.8023 C   0  0  0  0  0  0
    5.1150   20.0180    9.8079 C   0  0  0  0  0  0
    3.4168   22.0707    8.9007 C   0  0  0  0  0  0
    2.9804   21.1893    9.9147 C   0  0  0  0  0  0
    3.8283   20.1547   10.3636 C   0  0  0  0  0  0
    3.3841   19.1760   11.4373 C   0  0  0  0  0  0
    2.2706   18.3425   10.9917 N   0  0  0  0  0  0
    2.3920   16.9566   11.4607 C   0  0  0  0  0  0
    1.2285   16.0813   10.9530 C   0  0  0  0  0  0
    0.9724   18.8702   11.4127 C   0  0  0  0  0  0
   -0.1802   17.9973   10.8809 C   0  0  0  0  0  0
   -0.0749   16.6191   11.3639 N   0  0  0  0  0  0
   -1.1794   15.7969   10.8875 C   0  0  0  0  0  0
    4.4414   23.9132    6.9971 N   0  0  0  0  0  0
    4.6897   24.9617    6.0682 C   0  0  0  0  0  0
    5.4968   24.7821    4.9203 C   0  0  0  0  0  0
    5.6781   25.8383    4.0091 C   0  0  0  0  0  0
    5.0422   27.0716    4.2262 C   0  0  0  0  0  0
    4.2211   27.2698    5.3552 C   0  0  0  0  0  0
    4.0481   26.2037    6.2724 C   0  0  0  0  0  0
    3.6294   28.4767    5.4765 N   0  0  0  0  0  0
    2.5610   29.0285    6.1348 C   0  0  0  0  0  0
    2.3974   30.3099    5.8740 N   0  0  0  0  0  0
    1.3521   30.9178    6.4546 C   0  0  0  0  0  0
    0.4750   30.2290    7.3002 C   0  0  0  0  0  0
    0.7558   28.8729    7.5205 C   0  0  0  0  0  0
    1.8103   28.2805    6.9317 N   0  0  0  0  0  0
   -0.0435   28.0325    8.4244 C   0  0  0  0  0  0
    0.2251   26.6562    8.5609 C   0  0  0  0  0  0
   -0.5412   25.8825    9.4541 C   0  0  0  0  0  0
   -1.5685   26.5162   10.1710 C   0  0  0  0  0  0
   -1.8503   27.8265   10.0462 N   0  0  0  0  0  0
   -1.1030   28.5580    9.1908 C   0  0  0  0  0  0
    3.5945   23.9826    7.5369 H   0  0  0  0  0  0
    4.0849   29.1943    4.9402 H   0  0  0  0  0  0
    6.5426   20.7846    8.3845 H   0  0  0  0  0  0
    5.7725   19.2372   10.1604 H   0  0  0  0  0  0
    2.7624   22.8660    8.5767 H   0  0  0  0  0  0
    2.0005   21.3129   10.3520 H   0  0  0  0  0  0
    4.2192   18.5589   11.7721 H   0  0  0  0  0  0
    3.0784   19.7698   12.2995 H   0  0  0  0  0  0
    3.3366   16.5259   11.1265 H   0  0  0  0  0  0
    2.4080   16.9293   12.5530 H   0  0  0  0  0  0
    1.2818   16.0103    9.8658 H   0  0  0  0  0  0
    1.3555   15.0693   11.3373 H   0  0  0  0  0  0
    0.9198   18.9247   12.5000 H   0  0  0  0  0  0
    0.8440   19.8846   11.0365 H   0  0  0  0  0  0
   -1.1329   18.4328   11.1877 H   0  0  0  0  0  0
   -0.1688   18.0111    9.7872 H   0  0  0  0  0  0
   -2.1402   16.2278   11.1774 H   0  0  0  0  0  0
   -1.1671   15.7108    9.8010 H   0  0  0  0  0  0
   -1.1255   14.7904   11.3044 H   0  0  0  0  0  0
    5.9794   23.8378    4.7122 H   0  0  0  0  0  0
    6.2999   25.6991    3.1377 H   0  0  0  0  0  0
    5.1839   27.8646    3.5061 H   0  0  0  0  0  0
    3.4196   26.3257    7.1395 H   0  0  0  0  0  0
    1.2233   31.9696    6.2426 H   0  0  0  0  0  0
   -0.3606   30.7268    7.7668 H   0  0  0  0  0  0
    1.0172   26.2023    7.9858 H   0  0  0  0  0  0
   -0.3494   24.8293    9.5859 H   0  0  0  0  0  0
   -2.1819   25.9551   10.8580 H   0  0  0  0  0  0
   -1.3571   29.6062    9.1217 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.980902

> <r_i_glide_gscore>
-6.980902

> <r_i_glide_lipo>
-1.548746

> <r_i_glide_hbond>
-0.853073

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-44.195679

> <r_i_glide_ecoul>
-7.191237

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.975537

> <r_i_glide_emodel>
-88.020012

> <r_i_glide_energy>
-51.386916

> <r_i_glide_einternal>
3.586380

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
47

> <s_m_entry_name>
1Y57-dup1.7

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    2.4065   25.5779    9.7973 O   0  0  0  0  0  0
    2.4573   24.4153    9.3964 C   0  0  0  0  0  0
    2.0274   23.2937   10.2977 C   0  0  0  0  0  0
    1.8396   23.5609   11.6695 C   0  0  0  0  0  0
    1.4251   22.5420   12.5461 C   0  0  0  0  0  0
    1.7647   21.9906    9.8073 C   0  0  0  0  0  0
    1.3428   20.9687   10.6865 C   0  0  0  0  0  0
    1.1808   21.2426   12.0611 C   0  0  0  0  0  0
    0.7488   20.1629   13.0387 C   0  0  0  0  0  0
   -0.1805   20.6736   14.0430 N   0  0  0  0  0  0
   -1.5108   20.9423   13.4830 C   0  0  0  0  0  0
   -2.4698   21.5140   14.5464 C   0  0  0  0  0  0
   -0.3240   19.7695   15.1846 C   0  0  0  0  0  0
   -1.2682   20.3632   16.2472 C   0  0  0  0  0  0
   -2.6025   20.6127   15.6984 N   0  0  0  0  0  0
   -3.5075   21.1466   16.7078 C   0  0  0  0  0  0
    2.9398   24.0446    8.1978 N   0  0  0  0  0  0
    3.5029   24.8762    7.1902 C   0  0  0  0  0  0
    4.4096   24.3854    6.2215 C   0  0  0  0  0  0
    4.9065   25.2383    5.2195 C   0  0  0  0  0  0
    4.4893   26.5783    5.1657 C   0  0  0  0  0  0
    3.5751   27.0866    6.1112 C   0  0  0  0  0  0
    3.0835   26.2235    7.1218 C   0  0  0  0  0  0
    3.2087   28.3783    5.9744 N   0  0  0  0  0  0
    2.2463   29.2238    6.4624 C   0  0  0  0  0  0
    2.4206   30.4763    6.0911 N   0  0  0  0  0  0
    1.5014   31.3632    6.5007 C   0  0  0  0  0  0
    0.4083   30.9822    7.2872 C   0  0  0  0  0  0
    0.3332   29.6264    7.6375 C   0  0  0  0  0  0
    1.2658   28.7516    7.2198 N   0  0  0  0  0  0
   -0.7266   29.0864    8.5020 C   0  0  0  0  0  0
   -1.9277   29.7945    8.7042 C   0  0  0  0  0  0
   -2.9349   29.2393    9.5172 C   0  0  0  0  0  0
   -2.6940   27.9932   10.1174 C   0  0  0  0  0  0
   -1.5492   27.3060    9.9480 N   0  0  0  0  0  0
   -0.5943   27.8473    9.1603 C   0  0  0  0  0  0
    2.8726   23.0631    7.9844 H   0  0  0  0  0  0
    3.7953   28.8885    5.3374 H   0  0  0  0  0  0
    2.0227   24.5551   12.0541 H   0  0  0  0  0  0
    1.2866   22.7590   13.5948 H   0  0  0  0  0  0
    1.8714   21.7699    8.7558 H   0  0  0  0  0  0
    1.1363   19.9796   10.3046 H   0  0  0  0  0  0
    0.3185   19.3097   12.5121 H   0  0  0  0  0  0
    1.6534   19.7967   13.5254 H   0  0  0  0  0  0
   -1.4362   21.6456   12.6527 H   0  0  0  0  0  0
   -1.9390   20.0239   13.0738 H   0  0  0  0  0  0
   -2.1047   22.4894   14.8704 H   0  0  0  0  0  0
   -3.4439   21.6833   14.0876 H   0  0  0  0  0  0
   -0.7031   18.8017   14.8565 H   0  0  0  0  0  0
    0.6486   19.5919   15.6423 H   0  0  0  0  0  0
   -1.3311   19.6792   17.0955 H   0  0  0  0  0  0
   -0.8417   21.2953   16.6290 H   0  0  0  0  0  0
   -3.5708   20.4773   17.5685 H   0  0  0  0  0  0
   -3.1696   22.1190   17.0659 H   0  0  0  0  0  0
   -4.5139   21.2685   16.3051 H   0  0  0  0  0  0
    4.7305   23.3535    6.2211 H   0  0  0  0  0  0
    5.6031   24.8614    4.4859 H   0  0  0  0  0  0
    4.8727   27.2121    4.3791 H   0  0  0  0  0  0
    2.3777   26.5841    7.8523 H   0  0  0  0  0  0
    1.6495   32.3901    6.1986 H   0  0  0  0  0  0
   -0.3239   31.7028    7.6163 H   0  0  0  0  0  0
   -2.0728   30.7545    8.2334 H   0  0  0  0  0  0
   -3.8681   29.7552    9.6797 H   0  0  0  0  0  0
   -3.4380   27.5400   10.7531 H   0  0  0  0  0  0
    0.3081   27.2638    9.0458 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.882277

> <r_i_glide_gscore>
-6.882277

> <r_i_glide_lipo>
-1.916741

> <r_i_glide_hbond>
-0.450000

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-46.911614

> <r_i_glide_ecoul>
-6.188551

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.794984

> <r_i_glide_emodel>
-87.756273

> <r_i_glide_energy>
-53.100165

> <r_i_glide_einternal>
4.166794

> <i_i_glide_confnum>
215

> <i_i_glide_posenum>
178

> <s_m_entry_name>
1Y57-dup1.8

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    2.4041   25.5842    9.7963 O   0  0  0  0  0  0
    2.4587   24.4212    9.3973 C   0  0  0  0  0  0
    2.0258   23.3001   10.2977 C   0  0  0  0  0  0
    1.9116   23.5479   11.6812 C   0  0  0  0  0  0
    1.4970   22.5293   12.5581 C   0  0  0  0  0  0
    1.6890   22.0181    9.7973 C   0  0  0  0  0  0
    1.2670   20.9967   10.6771 C   0  0  0  0  0  0
    1.1790   21.2501   12.0623 C   0  0  0  0  0  0
    0.7490   20.1695   13.0397 C   0  0  0  0  0  0
   -0.1794   20.6789   14.0456 N   0  0  0  0  0  0
   -1.5090   20.9522   13.4863 C   0  0  0  0  0  0
   -2.4670   21.5224   14.5514 C   0  0  0  0  0  0
   -0.3249   19.7715   15.1842 C   0  0  0  0  0  0
   -1.2680   20.3637   16.2487 C   0  0  0  0  0  0
   -2.6017   20.6177   15.7005 N   0  0  0  0  0  0
   -3.5057   21.1503   16.7115 C   0  0  0  0  0  0
    2.9481   24.0497    8.2017 N   0  0  0  0  0  0
    3.5148   24.8809    7.1957 C   0  0  0  0  0  0
    4.4317   24.3917    6.2359 C   0  0  0  0  0  0
    4.9320   25.2439    5.2349 C   0  0  0  0  0  0
    4.5081   26.5814    5.1733 C   0  0  0  0  0  0
    3.5836   27.0880    6.1098 C   0  0  0  0  0  0
    3.0886   26.2257    7.1193 C   0  0  0  0  0  0
    3.2115   28.3772    5.9657 N   0  0  0  0  0  0
    2.2497   29.2231    6.4543 C   0  0  0  0  0  0
    2.4295   30.4770    6.0908 N   0  0  0  0  0  0
    1.5113   31.3645    6.5015 C   0  0  0  0  0  0
    0.4138   30.9826    7.2813 C   0  0  0  0  0  0
    0.3330   29.6251    7.6237 C   0  0  0  0  0  0
    1.2645   28.7497    7.2049 N   0  0  0  0  0  0
   -0.7322   29.0837    8.4807 C   0  0  0  0  0  0
   -0.5429   27.8903    9.2051 C   0  0  0  0  0  0
   -1.5724   27.4104   10.0378 C   0  0  0  0  0  0
   -2.7706   28.1393   10.1019 C   0  0  0  0  0  0
   -2.9772   29.2744    9.4086 N   0  0  0  0  0  0
   -1.9786   29.7267    8.6189 C   0  0  0  0  0  0
    2.8839   23.0677    7.9893 H   0  0  0  0  0  0
    3.7913   28.8846    5.3203 H   0  0  0  0  0  0
    2.1518   24.5265   12.0742 H   0  0  0  0  0  0
    1.4153   22.7313   13.6157 H   0  0  0  0  0  0
    1.7387   21.8137    8.7383 H   0  0  0  0  0  0
    1.0038   20.0241   10.2879 H   0  0  0  0  0  0
    0.3187   19.3163   12.5132 H   0  0  0  0  0  0
    1.6546   19.8037   13.5251 H   0  0  0  0  0  0
   -1.4329   21.6580   12.6582 H   0  0  0  0  0  0
   -1.9391   20.0360   13.0741 H   0  0  0  0  0  0
   -2.0999   22.4961   14.8786 H   0  0  0  0  0  0
   -3.4406   21.6951   14.0931 H   0  0  0  0  0  0
   -0.7059   18.8056   14.8530 H   0  0  0  0  0  0
    0.6473   19.5904   15.6415 H   0  0  0  0  0  0
   -1.3323   19.6772   17.0948 H   0  0  0  0  0  0
   -0.8396   21.2937   16.6335 H   0  0  0  0  0  0
   -3.5704   20.4784   17.5701 H   0  0  0  0  0  0
   -3.1658   22.1209   17.0727 H   0  0  0  0  0  0
   -4.5118   21.2755   16.3091 H   0  0  0  0  0  0
    4.7581   23.3615    6.2416 H   0  0  0  0  0  0
    5.6364   24.8683    4.5082 H   0  0  0  0  0  0
    4.8943   27.2146    4.3876 H   0  0  0  0  0  0
    2.3752   26.5849    7.8430 H   0  0  0  0  0  0
    1.6639   32.3927    6.2058 H   0  0  0  0  0  0
   -0.3176   31.7037    7.6113 H   0  0  0  0  0  0
    0.3888   27.3523    9.1230 H   0  0  0  0  0  0
   -1.4496   26.5055   10.6117 H   0  0  0  0  0  0
   -3.5847   27.7990   10.7220 H   0  0  0  0  0  0
   -2.1811   30.6426    8.0821 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.854100

> <r_i_glide_gscore>
-6.854100

> <r_i_glide_lipo>
-1.883489

> <r_i_glide_hbond>
-0.450000

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-47.231028

> <r_i_glide_ecoul>
-6.574413

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.735919

> <r_i_glide_emodel>
-89.112521

> <r_i_glide_energy>
-53.805441

> <r_i_glide_einternal>
4.311986

> <i_i_glide_confnum>
40

> <i_i_glide_posenum>
162

> <s_m_entry_name>
1Y57-dup1.9

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.4295   22.5715    6.7056 O   0  0  0  0  0  0
    5.4046   22.8447    7.3299 C   0  0  0  0  0  0
    4.9470   21.9496    8.4454 C   0  0  0  0  0  0
    3.6361   22.1020    8.9420 C   0  0  0  0  0  0
    3.1632   21.2757    9.9774 C   0  0  0  0  0  0
    5.7737   20.9323    8.9834 C   0  0  0  0  0  0
    5.2969   20.0985   10.0192 C   0  0  0  0  0  0
    3.9912   20.2761   10.5237 C   0  0  0  0  0  0
    3.4531   19.4116   11.6512 C   0  0  0  0  0  0
    2.3286   18.5858   11.2190 N   0  0  0  0  0  0
    2.2602   17.3144   11.9500 C   0  0  0  0  0  0
    1.0900   16.4389   11.4584 C   0  0  0  0  0  0
    1.0444   19.2746   11.3511 C   0  0  0  0  0  0
   -0.1119   18.3960   10.8371 C   0  0  0  0  0  0
   -0.1971   17.1359   11.5780 N   0  0  0  0  0  0
   -1.3079   16.3145   11.1151 C   0  0  0  0  0  0
    4.5964   23.8813    7.0486 N   0  0  0  0  0  0
    4.8008   24.9095    6.0869 C   0  0  0  0  0  0
    5.5897   24.7180    4.9283 C   0  0  0  0  0  0
    5.7272   25.7528    3.9855 C   0  0  0  0  0  0
    5.0657   26.9759    4.1820 C   0  0  0  0  0  0
    4.2621   27.1854    5.3215 C   0  0  0  0  0  0
    4.1331   26.1410    6.2704 C   0  0  0  0  0  0
    3.6434   28.3805    5.4221 N   0  0  0  0  0  0
    2.5850   28.9287    6.0995 C   0  0  0  0  0  0
    2.4104   30.2087    5.8392 N   0  0  0  0  0  0
    1.3734   30.8129    6.4383 C   0  0  0  0  0  0
    0.5158   30.1218    7.3017 C   0  0  0  0  0  0
    0.8072   28.7674    7.5194 C   0  0  0  0  0  0
    1.8531   28.1788    6.9120 N   0  0  0  0  0  0
    0.0292   27.9251    8.4400 C   0  0  0  0  0  0
    0.2999   26.5483    8.5663 C   0  0  0  0  0  0
   -0.4453   25.7727    9.4755 C   0  0  0  0  0  0
   -1.4546   26.4052   10.2186 C   0  0  0  0  0  0
   -1.7383   27.7160   10.1042 N   0  0  0  0  0  0
   -1.0112   28.4493    9.2330 C   0  0  0  0  0  0
    3.7580   23.9444    7.6023 H   0  0  0  0  0  0
    4.0603   29.0896    4.8446 H   0  0  0  0  0  0
    2.9899   22.8652    8.5300 H   0  0  0  0  0  0
    2.1579   21.4038   10.3502 H   0  0  0  0  0  0
    6.7700   20.7760    8.5980 H   0  0  0  0  0  0
    5.9294   19.3196   10.4191 H   0  0  0  0  0  0
    4.2435   18.7944   12.0807 H   0  0  0  0  0  0
    3.1305   20.0890   12.4427 H   0  0  0  0  0  0
    3.1937   16.7620   11.8355 H   0  0  0  0  0  0
    2.1401   17.5018   13.0199 H   0  0  0  0  0  0
    1.2688   16.1517   10.4214 H   0  0  0  0  0  0
    1.0729   15.5161   12.0381 H   0  0  0  0  0  0
    0.8648   19.5457   12.3914 H   0  0  0  0  0  0
    1.0594   20.2014   10.7786 H   0  0  0  0  0  0
   -1.0495   18.9483   10.9230 H   0  0  0  0  0  0
    0.0343   18.1933    9.7722 H   0  0  0  0  0  0
   -2.2518   16.8595   11.1843 H   0  0  0  0  0  0
   -1.1711   16.0154   10.0759 H   0  0  0  0  0  0
   -1.4007   15.4085   11.7155 H   0  0  0  0  0  0
    6.0911   23.7802    4.7361 H   0  0  0  0  0  0
    6.3352   25.6047    3.1058 H   0  0  0  0  0  0
    5.1739   27.7521    3.4381 H   0  0  0  0  0  0
    3.5187   26.2716    7.1464 H   0  0  0  0  0  0
    1.2355   31.8636    6.2267 H   0  0  0  0  0  0
   -0.3132   30.6165    7.7831 H   0  0  0  0  0  0
    1.0776   26.0954    7.9711 H   0  0  0  0  0  0
   -0.2512   24.7190    9.5999 H   0  0  0  0  0  0
   -2.0518   25.8427   10.9186 H   0  0  0  0  0  0
   -1.2661   29.4978    9.1728 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.839794

> <r_i_glide_gscore>
-6.839794

> <r_i_glide_lipo>
-1.559650

> <r_i_glide_hbond>
-0.789507

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-45.823098

> <r_i_glide_ecoul>
-6.044140

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.871607

> <r_i_glide_emodel>
-87.175151

> <r_i_glide_energy>
-51.867238

> <r_i_glide_einternal>
3.835461

> <i_i_glide_confnum>
98

> <i_i_glide_posenum>
108

> <s_m_entry_name>
1Y57-dup1.10

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.5817   22.6206    6.7405 O   0  0  0  0  0  0
    5.5688   22.8801    7.3896 C   0  0  0  0  0  0
    5.1764   22.0057    8.5457 C   0  0  0  0  0  0
    6.1913   21.3616    9.2829 C   0  0  0  0  0  0
    5.8682   20.5441   10.3810 C   0  0  0  0  0  0
    3.8264   21.8421    8.9434 C   0  0  0  0  0  0
    3.5021   21.0258   10.0497 C   0  0  0  0  0  0
    4.5249   20.3680   10.7653 C   0  0  0  0  0  0
    4.2111   19.4661   11.9469 C   0  0  0  0  0  0
    3.1009   18.5600   11.6645 N   0  0  0  0  0  0
    1.7962   19.2147   11.8211 C   0  0  0  0  0  0
    0.6344   18.2367   11.5544 C   0  0  0  0  0  0
    3.1787   17.9797   10.3235 C   0  0  0  0  0  0
    2.0239   16.9897   10.0795 C   0  0  0  0  0  0
    0.7208   17.6437   10.2135 N   0  0  0  0  0  0
   -0.3742   16.7181    9.9544 C   0  0  0  0  0  0
    4.7184   23.8812    7.1041 N   0  0  0  0  0  0
    4.8573   24.8840    6.1045 C   0  0  0  0  0  0
    5.5691   24.6624    4.9022 C   0  0  0  0  0  0
    5.6424   25.6722    3.9257 C   0  0  0  0  0  0
    4.9925   26.8998    4.1330 C   0  0  0  0  0  0
    4.2646   27.1387    5.3167 C   0  0  0  0  0  0
    4.2002   26.1195    6.2991 C   0  0  0  0  0  0
    3.6512   28.3358    5.4264 N   0  0  0  0  0  0
    2.5909   28.8817    6.1023 C   0  0  0  0  0  0
    2.4118   30.1606    5.8392 N   0  0  0  0  0  0
    1.3726   30.7625    6.4368 C   0  0  0  0  0  0
    0.5173   30.0703    7.3016 C   0  0  0  0  0  0
    0.8134   28.7175    7.5223 C   0  0  0  0  0  0
    1.8614   28.1311    6.9163 N   0  0  0  0  0  0
    0.0382   27.8745    8.4446 C   0  0  0  0  0  0
    0.2639   26.4859    8.5204 C   0  0  0  0  0  0
   -0.4765   25.7088    9.4322 C   0  0  0  0  0  0
   -1.4365   26.3525   10.2291 C   0  0  0  0  0  0
   -1.6772   27.6752   10.1637 N   0  0  0  0  0  0
   -0.9550   28.4095    9.2893 C   0  0  0  0  0  0
    3.8973   23.9358    7.6840 H   0  0  0  0  0  0
    4.0758   29.0491    4.8597 H   0  0  0  0  0  0
    7.2270   21.4898    8.9986 H   0  0  0  0  0  0
    6.6546   20.0549   10.9364 H   0  0  0  0  0  0
    3.0345   22.3500    8.4136 H   0  0  0  0  0  0
    2.4716   20.9121   10.3526 H   0  0  0  0  0  0
    5.0959   18.9085   12.2577 H   0  0  0  0  0  0
    3.9520   20.1178   12.7821 H   0  0  0  0  0  0
    1.6968   19.6232   12.8275 H   0  0  0  0  0  0
    1.7150   20.0604   11.1338 H   0  0  0  0  0  0
    0.6435   17.4542   12.3144 H   0  0  0  0  0  0
   -0.3088   18.7706   11.6691 H   0  0  0  0  0  0
    3.1543   18.7653    9.5684 H   0  0  0  0  0  0
    4.1233   17.4506   10.2020 H   0  0  0  0  0  0
    2.1270   16.5546    9.0838 H   0  0  0  0  0  0
    2.1009   16.1625   10.7910 H   0  0  0  0  0  0
   -0.2771   16.2657    8.9651 H   0  0  0  0  0  0
   -0.3922   15.9128   10.6887 H   0  0  0  0  0  0
   -1.3365   17.2302    9.9943 H   0  0  0  0  0  0
    6.0589   23.7201    4.7022 H   0  0  0  0  0  0
    6.1919   25.5013    3.0123 H   0  0  0  0  0  0
    5.0501   27.6562    3.3635 H   0  0  0  0  0  0
    3.6442   26.2727    7.2096 H   0  0  0  0  0  0
    1.2312   31.8122    6.2228 H   0  0  0  0  0  0
   -0.3135   30.5632    7.7817 H   0  0  0  0  0  0
    1.0041   26.0250    7.8848 H   0  0  0  0  0  0
   -0.3158   24.6457    9.5183 H   0  0  0  0  0  0
   -2.0288   25.7896   10.9329 H   0  0  0  0  0  0
   -1.1744   29.4676    9.2693 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.839487

> <r_i_glide_gscore>
-6.839487

> <r_i_glide_lipo>
-1.581224

> <r_i_glide_hbond>
-0.769445

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-45.087180

> <r_i_glide_ecoul>
-7.374694

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.795608

> <r_i_glide_emodel>
-87.794948

> <r_i_glide_energy>
-52.461874

> <r_i_glide_einternal>
7.254554

> <i_i_glide_confnum>
6

> <i_i_glide_posenum>
365

> <s_m_entry_name>
1Y57-dup1.11

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    2.3429   25.6579    9.8196 O   0  0  0  0  0  0
    2.4297   24.4819    9.4672 C   0  0  0  0  0  0
    2.0566   23.3850   10.4226 C   0  0  0  0  0  0
    2.1644   22.0464    9.9927 C   0  0  0  0  0  0
    1.8374   20.9884   10.8600 C   0  0  0  0  0  0
    1.6419   23.6508   11.7511 C   0  0  0  0  0  0
    1.3190   22.5882   12.6241 C   0  0  0  0  0  0
    1.4086   21.2536   12.1749 C   0  0  0  0  0  0
    1.0493   20.0873   13.0797 C   0  0  0  0  0  0
    0.0206   20.4458   14.0527 N   0  0  0  0  0  0
   -1.2861   20.6698   13.4221 C   0  0  0  0  0  0
   -2.3528   21.0817   14.4565 C   0  0  0  0  0  0
   -0.1303   19.4399   15.1046 C   0  0  0  0  0  0
   -1.1837   19.8749   16.1411 C   0  0  0  0  0  0
   -2.4938   20.0785   15.5199 N   0  0  0  0  0  0
   -3.5003   20.4612   16.5014 C   0  0  0  0  0  0
    2.9053   24.0779    8.2766 N   0  0  0  0  0  0
    3.4490   24.8827    7.2371 C   0  0  0  0  0  0
    4.3206   24.3618    6.2521 C   0  0  0  0  0  0
    4.7986   25.1889    5.2197 C   0  0  0  0  0  0
    4.3968   26.5329    5.1520 C   0  0  0  0  0  0
    3.5171   27.0711    6.1136 C   0  0  0  0  0  0
    3.0446   26.2339    7.1547 C   0  0  0  0  0  0
    3.1631   28.3646    5.9625 N   0  0  0  0  0  0
    2.2182   29.2286    6.4525 C   0  0  0  0  0  0
    2.4216   30.4790    6.0892 N   0  0  0  0  0  0
    1.5211   31.3838    6.5011 C   0  0  0  0  0  0
    0.4172   31.0227    7.2819 C   0  0  0  0  0  0
    0.3106   29.6668    7.6238 C   0  0  0  0  0  0
    1.2248   28.7739    7.2038 N   0  0  0  0  0  0
   -0.7639   29.1456    8.4816 C   0  0  0  0  0  0
   -0.5809   27.9725    9.2400 C   0  0  0  0  0  0
   -1.6196   27.5123   10.0723 C   0  0  0  0  0  0
   -2.8202   28.2394   10.1020 C   0  0  0  0  0  0
   -3.0208   29.3549    9.3761 N   0  0  0  0  0  0
   -2.0135   29.7887    8.5870 C   0  0  0  0  0  0
    2.8478   23.0893    8.0958 H   0  0  0  0  0  0
    3.7450   28.8582    5.3084 H   0  0  0  0  0  0
    2.4937   21.8294    8.9856 H   0  0  0  0  0  0
    1.9224   19.9676   10.5181 H   0  0  0  0  0  0
    1.5817   24.6663   12.1127 H   0  0  0  0  0  0
    1.0115   22.7976   13.6382 H   0  0  0  0  0  0
    0.7419   19.2197   12.4940 H   0  0  0  0  0  0
    1.9632   19.7969   13.5991 H   0  0  0  0  0  0
   -1.2094   21.4448   12.6585 H   0  0  0  0  0  0
   -1.6173   19.7625   12.9108 H   0  0  0  0  0  0
   -2.0829   22.0487   14.8833 H   0  0  0  0  0  0
   -3.3044   21.2226   13.9442 H   0  0  0  0  0  0
   -0.4143   18.4800   14.6734 H   0  0  0  0  0  0
    0.8206   19.2908   15.6151 H   0  0  0  0  0  0
   -1.2514   19.1183   16.9249 H   0  0  0  0  0  0
   -0.8534   20.7980   16.6262 H   0  0  0  0  0  0
   -3.5703   19.7182   17.2988 H   0  0  0  0  0  0
   -3.2596   21.4204   16.9598 H   0  0  0  0  0  0
   -4.4843   20.5480   16.0387 H   0  0  0  0  0  0
    4.6285   23.3259    6.2624 H   0  0  0  0  0  0
    5.4686   24.7891    4.4736 H   0  0  0  0  0  0
    4.7649   27.1466    4.3424 H   0  0  0  0  0  0
    2.3651   26.6175    7.8983 H   0  0  0  0  0  0
    1.6931   32.4089    6.2057 H   0  0  0  0  0  0
   -0.2999   31.7575    7.6129 H   0  0  0  0  0  0
    0.3531   27.4351    9.1840 H   0  0  0  0  0  0
   -1.5018   26.6233   10.6717 H   0  0  0  0  0  0
   -3.6412   27.9135   10.7207 H   0  0  0  0  0  0
   -2.2114   30.6893    8.0234 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.797445

> <r_i_glide_gscore>
-6.797445

> <r_i_glide_lipo>
-1.867519

> <r_i_glide_hbond>
-0.450000

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-47.355017

> <r_i_glide_ecoul>
-6.241288

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.718629

> <r_i_glide_emodel>
-87.366142

> <r_i_glide_energy>
-53.596305

> <r_i_glide_einternal>
5.389007

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
211

> <s_m_entry_name>
1Y57-dup1.12

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    6.5540   22.5340    6.5732 O   0  0  0  0  0  0
    5.6110   22.8438    7.3009 C   0  0  0  0  0  0
    5.2855   22.0036    8.5022 C   0  0  0  0  0  0
    3.9800   22.0567    9.0326 C   0  0  0  0  0  0
    3.6296   21.2762   10.1491 C   0  0  0  0  0  0
    6.2335   21.1306    9.0912 C   0  0  0  0  0  0
    5.8800   20.3423   10.2088 C   0  0  0  0  0  0
    4.5772   20.4216   10.7448 C   0  0  0  0  0  0
    4.1687   19.6042   11.9585 C   0  0  0  0  0  0
    3.0927   18.6660   11.6498 N   0  0  0  0  0  0
    1.7762   19.3157   11.6369 C   0  0  0  0  0  0
    0.6476   18.3065   11.3448 C   0  0  0  0  0  0
    3.2939   17.9840   10.3710 C   0  0  0  0  0  0
    2.1703   16.9647   10.1031 C   0  0  0  0  0  0
    0.8574   17.6119   10.0679 N   0  0  0  0  0  0
   -0.2054   16.6563    9.7853 C   0  0  0  0  0  0
    4.7786   23.8737    7.0699 N   0  0  0  0  0  0
    4.8932   24.8793    6.0701 C   0  0  0  0  0  0
    5.5694   24.6589    4.8472 C   0  0  0  0  0  0
    5.6192   25.6717    3.8724 C   0  0  0  0  0  0
    4.9809   26.9014    4.1024 C   0  0  0  0  0  0
    4.2883   27.1393    5.3073 C   0  0  0  0  0  0
    4.2475   26.1169    6.2876 C   0  0  0  0  0  0
    3.6836   28.3386    5.4385 N   0  0  0  0  0  0
    2.6146   28.8754    6.1081 C   0  0  0  0  0  0
    2.4296   30.1541    5.8483 N   0  0  0  0  0  0
    1.3820   30.7473    6.4400 C   0  0  0  0  0  0
    0.5244   30.0465    7.2955 C   0  0  0  0  0  0
    0.8273   28.6948    7.5137 C   0  0  0  0  0  0
    1.8836   28.1172    6.9137 N   0  0  0  0  0  0
    0.0502   27.8436    8.4268 C   0  0  0  0  0  0
    0.3063   26.4616    8.5233 C   0  0  0  0  0  0
   -0.4372   25.6769    9.4260 C   0  0  0  0  0  0
   -1.4305   26.3062   10.1930 C   0  0  0  0  0  0
   -1.7003   27.6221   10.1073 N   0  0  0  0  0  0
   -0.9748   28.3640    9.2421 C   0  0  0  0  0  0
    3.9935   23.9497    7.6954 H   0  0  0  0  0  0
    4.1261   29.0635    4.9010 H   0  0  0  0  0  0
    3.2428   22.7082    8.5833 H   0  0  0  0  0  0
    2.6270   21.3273   10.5469 H   0  0  0  0  0  0
    7.2299   21.0495    8.6835 H   0  0  0  0  0  0
    6.6051   19.6728   10.6478 H   0  0  0  0  0  0
    5.0270   19.0819   12.3837 H   0  0  0  0  0  0
    3.8346   20.3117   12.7182 H   0  0  0  0  0  0
    1.5845   19.8003   12.5950 H   0  0  0  0  0  0
    1.7535   20.1043   10.8806 H   0  0  0  0  0  0
    0.5916   17.5858   12.1617 H   0  0  0  0  0  0
   -0.3045   18.8368   11.3321 H   0  0  0  0  0  0
    3.3341   18.7080    9.5573 H   0  0  0  0  0  0
    4.2480   17.4580   10.3766 H   0  0  0  0  0  0
    2.3648   16.4545    9.1580 H   0  0  0  0  0  0
    2.1865   16.1963   10.8815 H   0  0  0  0  0  0
   -0.0174   16.1294    8.8473 H   0  0  0  0  0  0
   -0.2860   15.9105   10.5761 H   0  0  0  0  0  0
   -1.1698   17.1587    9.6983 H   0  0  0  0  0  0
    6.0491   23.7152    4.6301 H   0  0  0  0  0  0
    6.1416   25.5017    2.9431 H   0  0  0  0  0  0
    5.0199   27.6602    3.3341 H   0  0  0  0  0  0
    3.7184   26.2694    7.2142 H   0  0  0  0  0  0
    1.2356   31.7969    6.2287 H   0  0  0  0  0  0
   -0.3132   30.5325    7.7710 H   0  0  0  0  0  0
    1.0718   26.0116    7.9103 H   0  0  0  0  0  0
   -0.2539   24.6188    9.5276 H   0  0  0  0  0  0
   -2.0261   25.7370   10.8890 H   0  0  0  0  0  0
   -1.2183   29.4163    9.2052 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.795996

> <r_i_glide_gscore>
-6.795996

> <r_i_glide_lipo>
-1.579962

> <r_i_glide_hbond>
-0.808835

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-44.579234

> <r_i_glide_ecoul>
-7.225925

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.769501

> <r_i_glide_emodel>
-87.192068

> <r_i_glide_energy>
-51.805160

> <r_i_glide_einternal>
7.320705

> <i_i_glide_confnum>
99

> <i_i_glide_posenum>
669

> <s_m_entry_name>
1Y57-dup1.13

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    2.8289   29.7357    5.3298 O   0  0  0  0  0  0
    2.7757   28.7130    6.0125 C   0  0  0  0  0  0
    3.6680   27.5496    5.6881 C   0  0  0  0  0  0
    3.5579   26.3752    6.4609 C   0  0  0  0  0  0
    4.3656   25.2578    6.1824 C   0  0  0  0  0  0
    4.5836   27.5798    4.6072 C   0  0  0  0  0  0
    5.3907   26.4556    4.3238 C   0  0  0  0  0  0
    5.2878   25.2945    5.1188 C   0  0  0  0  0  0
    6.1548   24.0749    4.8559 C   0  0  0  0  0  0
    5.4056   22.9990    4.2122 N   0  0  0  0  0  0
    5.5247   23.0375    2.7494 C   0  0  0  0  0  0
    4.7003   21.9179    2.0828 C   0  0  0  0  0  0
    5.8114   21.6743    4.6830 C   0  0  0  0  0  0
    4.9654   20.5682    4.0241 C   0  0  0  0  0  0
    5.0982   20.5894    2.5662 N   0  0  0  0  0  0
    4.3232   19.5261    1.9405 C   0  0  0  0  0  0
    1.9121   28.5181    7.0240 N   0  0  0  0  0  0
    0.8286   29.3517    7.4174 C   0  0  0  0  0  0
    0.6591   30.6628    6.9138 C   0  0  0  0  0  0
   -0.4524   31.4328    7.3014 C   0  0  0  0  0  0
   -1.4097   30.8950    8.1772 C   0  0  0  0  0  0
   -1.2702   29.5854    8.6808 C   0  0  0  0  0  0
   -0.1448   28.8177    8.2912 C   0  0  0  0  0  0
   -2.2462   29.1375    9.4982 N   0  0  0  0  0  0
   -2.4647   28.0812   10.3442 C   0  0  0  0  0  0
   -3.6664   28.0907   10.8852 N   0  0  0  0  0  0
   -3.9715   27.0711   11.7016 C   0  0  0  0  0  0
   -3.0597   26.0443   11.9714 C   0  0  0  0  0  0
   -1.8042   26.1460   11.3550 C   0  0  0  0  0  0
   -1.5149   27.1772   10.5411 N   0  0  0  0  0  0
   -0.7255   25.1731   11.5835 C   0  0  0  0  0  0
    0.4894   25.2588   10.8755 C   0  0  0  0  0  0
    1.5138   24.3277   11.1350 C   0  0  0  0  0  0
    1.2762   23.3257   12.0893 C   0  0  0  0  0  0
    0.1186   23.2179   12.7676 N   0  0  0  0  0  0
   -0.8529   24.1218   12.5134 C   0  0  0  0  0  0
    2.0686   27.6930    7.5792 H   0  0  0  0  0  0
   -3.0560   29.7326    9.5075 H   0  0  0  0  0  0
    2.8525   26.3340    7.2797 H   0  0  0  0  0  0
    4.2730   24.3650    6.7828 H   0  0  0  0  0  0
    4.6634   28.4564    3.9820 H   0  0  0  0  0  0
    6.0806   26.4825    3.4932 H   0  0  0  0  0  0
    7.0334   24.3408    4.2662 H   0  0  0  0  0  0
    6.5273   23.7373    5.8236 H   0  0  0  0  0  0
    5.1910   24.0035    2.3683 H   0  0  0  0  0  0
    6.5717   22.9329    2.4545 H   0  0  0  0  0  0
    3.6408   22.0888    2.2780 H   0  0  0  0  0  0
    4.8314   21.9795    1.0025 H   0  0  0  0  0  0
    6.8670   21.5038    4.4719 H   0  0  0  0  0  0
    5.6885   21.6105    5.7637 H   0  0  0  0  0  0
    5.2731   19.5975    4.4170 H   0  0  0  0  0  0
    3.9165   20.7001    4.3050 H   0  0  0  0  0  0
    4.6127   18.5490    2.3334 H   0  0  0  0  0  0
    3.2564   19.6558    2.1228 H   0  0  0  0  0  0
    4.4797   19.5116    0.8611 H   0  0  0  0  0  0
    1.3648   31.0958    6.2192 H   0  0  0  0  0  0
   -0.5747   32.4351    6.9197 H   0  0  0  0  0  0
   -2.2630   31.4989    8.4506 H   0  0  0  0  0  0
   -0.0177   27.8111    8.6550 H   0  0  0  0  0  0
   -4.9559   27.0842   12.1474 H   0  0  0  0  0  0
   -3.3115   25.2303   12.6330 H   0  0  0  0  0  0
    0.6319   26.0376   10.1424 H   0  0  0  0  0  0
    2.4576   24.3773   10.6152 H   0  0  0  0  0  0
    2.0334   22.5900   12.3091 H   0  0  0  0  0  0
   -1.7652   24.0044   13.0807 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.795785

> <r_i_glide_gscore>
-6.795785

> <r_i_glide_lipo>
-1.977303

> <r_i_glide_hbond>
-0.341094

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-48.112806

> <r_i_glide_ecoul>
-2.305764

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-1.049019

> <r_i_glide_emodel>
-88.072029

> <r_i_glide_energy>
-50.418570

> <r_i_glide_einternal>
3.576517

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
353

> <s_m_entry_name>
1Y57-dup1.14

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    5.0065   21.8956    6.7836 O   0  0  0  0  0  0
    4.4294   22.4920    7.6925 C   0  0  0  0  0  0
    3.8660   21.7228    8.8527 C   0  0  0  0  0  0
    2.9372   22.3600    9.7010 C   0  0  0  0  0  0
    2.3755   21.6716   10.7915 C   0  0  0  0  0  0
    4.2051   20.3687    9.0957 C   0  0  0  0  0  0
    3.6366   19.6755   10.1874 C   0  0  0  0  0  0
    2.7261   20.3310   11.0428 C   0  0  0  0  0  0
    2.1116   19.6228   12.2382 C   0  0  0  0  0  0
    0.8552   20.2406   12.6543 N   0  0  0  0  0  0
    0.0271   19.3301   13.4547 C   0  0  0  0  0  0
   -1.3104   19.9839   13.8563 C   0  0  0  0  0  0
    1.0620   21.4764   13.4101 C   0  0  0  0  0  0
   -0.2822   22.1283   13.7860 C   0  0  0  0  0  0
   -1.1024   21.2316   14.6026 N   0  0  0  0  0  0
   -2.3623   21.8552   14.9854 C   0  0  0  0  0  0
    4.1981   23.8161    7.7066 N   0  0  0  0  0  0
    4.5134   24.7664    6.6959 C   0  0  0  0  0  0
    5.3671   24.4627    5.6095 C   0  0  0  0  0  0
    5.6149   25.4236    4.6127 C   0  0  0  0  0  0
    4.9998   26.6843    4.6824 C   0  0  0  0  0  0
    4.1334   27.0051    5.7476 C   0  0  0  0  0  0
    3.8933   26.0346    6.7518 C   0  0  0  0  0  0
    3.5660   28.2294    5.7268 N   0  0  0  0  0  0
    2.5014   28.8714    6.3044 C   0  0  0  0  0  0
    2.3852   30.1277    5.9236 N   0  0  0  0  0  0
    1.3472   30.8177    6.4193 C   0  0  0  0  0  0
    0.4294   30.2365    7.3016 C   0  0  0  0  0  0
    0.6612   28.8986    7.6520 C   0  0  0  0  0  0
    1.7090   28.2229    7.1469 N   0  0  0  0  0  0
   -0.1852   28.1694    8.6081 C   0  0  0  0  0  0
    0.0563   26.8128    8.9016 C   0  0  0  0  0  0
   -0.7555   26.1484    9.8413 C   0  0  0  0  0  0
   -1.7994   26.8673   10.4450 C   0  0  0  0  0  0
   -2.0557   28.1597   10.1696 N   0  0  0  0  0  0
   -1.2649   28.7864    9.2712 C   0  0  0  0  0  0
    3.7697   24.1759    8.5435 H   0  0  0  0  0  0
    4.0435   28.8744    5.1216 H   0  0  0  0  0  0
    2.6588   23.3890    9.5179 H   0  0  0  0  0  0
    1.6667   22.1714   11.4348 H   0  0  0  0  0  0
    4.8900   19.8503    8.4416 H   0  0  0  0  0  0
    3.8932   18.6408   10.3619 H   0  0  0  0  0  0
    1.9706   18.5608   12.0321 H   0  0  0  0  0  0
    2.8384   19.6826   13.0491 H   0  0  0  0  0  0
   -0.1747   18.4145   12.8976 H   0  0  0  0  0  0
    0.5632   19.0311   14.3589 H   0  0  0  0  0  0
   -1.8993   20.1749   12.9582 H   0  0  0  0  0  0
   -1.8813   19.2769   14.4580 H   0  0  0  0  0  0
    1.6382   21.2764   14.3134 H   0  0  0  0  0  0
    1.6385   22.1837   12.8149 H   0  0  0  0  0  0
   -0.0930   23.0598   14.3225 H   0  0  0  0  0  0
   -0.8206   22.3981   12.8728 H   0  0  0  0  0  0
   -2.1880   22.7953   15.5133 H   0  0  0  0  0  0
   -2.9765   22.0725   14.1116 H   0  0  0  0  0  0
   -2.9364   21.2033   15.6453 H   0  0  0  0  0  0
    5.8357   23.4935    5.5143 H   0  0  0  0  0  0
    6.2720   25.1900    3.7886 H   0  0  0  0  0  0
    5.1930   27.4023    3.8984 H   0  0  0  0  0  0
    3.2293   26.2508    7.5728 H   0  0  0  0  0  0
    1.2573   31.8489    6.1089 H   0  0  0  0  0  0
   -0.4000   30.8000    7.6993 H   0  0  0  0  0  0
    0.8627   26.2907    8.4102 H   0  0  0  0  0  0
   -0.5854   25.1133   10.0925 H   0  0  0  0  0  0
   -2.4474   26.3903   11.1631 H   0  0  0  0  0  0
   -1.4998   29.8239    9.0803 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.755158

> <r_i_glide_gscore>
-6.755158

> <r_i_glide_lipo>
-1.621987

> <r_i_glide_hbond>
-0.486272

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-46.766139

> <r_i_glide_ecoul>
-6.476385

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.909202

> <r_i_glide_emodel>
-87.228748

> <r_i_glide_energy>
-53.242524

> <r_i_glide_einternal>
6.803188

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
286

> <s_m_entry_name>
1Y57-dup1.15

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    0.8379   25.0793    7.9508 O   0  0  0  0  0  0
    1.6304   24.5225    8.7102 C   0  0  0  0  0  0
    2.9690   24.0747    8.1975 C   0  0  0  0  0  0
    3.4549   22.8095    8.5869 C   0  0  0  0  0  0
    4.6981   22.3463    8.1193 C   0  0  0  0  0  0
    3.7366   24.8626    7.3045 C   0  0  0  0  0  0
    4.9823   24.3950    6.8302 C   0  0  0  0  0  0
    5.4686   23.1373    7.2454 C   0  0  0  0  0  0
    6.8132   22.6121    6.7719 C   0  0  0  0  0  0
    6.8291   22.3667    5.3322 N   0  0  0  0  0  0
    6.1342   21.1243    4.9730 C   0  0  0  0  0  0
    6.1901   20.8609    3.4548 C   0  0  0  0  0  0
    6.2451   23.4704    4.5694 C   0  0  0  0  0  0
    6.3269   23.2022    3.0546 C   0  0  0  0  0  0
    5.6167   21.9752    2.6890 N   0  0  0  0  0  0
    5.6661   21.7333    1.2531 C   0  0  0  0  0  0
    1.3670   24.2146    9.9919 N   0  0  0  0  0  0
    0.2382   24.6015   10.7666 C   0  0  0  0  0  0
   -0.2385   23.8277   11.8507 C   0  0  0  0  0  0
   -1.3331   24.2742   12.6129 C   0  0  0  0  0  0
   -1.9464   25.5012   12.3116 C   0  0  0  0  0  0
   -1.4798   26.2970   11.2452 C   0  0  0  0  0  0
   -0.3808   25.8381   10.4775 C   0  0  0  0  0  0
   -2.1104   27.4720   11.0377 N   0  0  0  0  0  0
   -1.9627   28.5852   10.2515 C   0  0  0  0  0  0
   -2.8771   29.5062   10.4804 N   0  0  0  0  0  0
   -2.7830   30.6424    9.7736 C   0  0  0  0  0  0
   -1.7652   30.8444    8.8346 C   0  0  0  0  0  0
   -0.8576   29.7897    8.6605 C   0  0  0  0  0  0
   -0.9690   28.6562    9.3764 N   0  0  0  0  0  0
    0.2320   29.8334    7.6741 C   0  0  0  0  0  0
    0.9458   28.6683    7.3308 C   0  0  0  0  0  0
    1.9670   28.7370    6.3634 C   0  0  0  0  0  0
    2.2510   29.9833    5.7830 C   0  0  0  0  0  0
    1.5905   31.1109    6.1057 N   0  0  0  0  0  0
    0.6088   31.0291    7.0303 C   0  0  0  0  0  0
    2.0655   23.6618   10.4609 H   0  0  0  0  0  0
   -2.9268   27.5875   11.6124 H   0  0  0  0  0  0
    2.8721   22.1920    9.2568 H   0  0  0  0  0  0
    5.0599   21.3763    8.4264 H   0  0  0  0  0  0
    3.3709   25.8210    6.9676 H   0  0  0  0  0  0
    5.5584   24.9972    6.1431 H   0  0  0  0  0  0
    7.6191   23.2898    7.0575 H   0  0  0  0  0  0
    6.9946   21.6793    7.3071 H   0  0  0  0  0  0
    6.5765   20.2780    5.5000 H   0  0  0  0  0  0
    5.0889   21.1736    5.2879 H   0  0  0  0  0  0
    7.2264   20.6930    3.1585 H   0  0  0  0  0  0
    5.6512   19.9388    3.2373 H   0  0  0  0  0  0
    5.2057   23.6235    4.8593 H   0  0  0  0  0  0
    6.7765   24.3958    4.7891 H   0  0  0  0  0  0
    5.9099   24.0546    2.5150 H   0  0  0  0  0  0
    7.3769   23.1281    2.7571 H   0  0  0  0  0  0
    5.2626   22.5840    0.6997 H   0  0  0  0  0  0
    6.6897   21.5713    0.9153 H   0  0  0  0  0  0
    5.0810   20.8527    0.9848 H   0  0  0  0  0  0
    0.2274   22.8914   12.1232 H   0  0  0  0  0  0
   -1.6978   23.6776   13.4355 H   0  0  0  0  0  0
   -2.7767   25.8315   12.9189 H   0  0  0  0  0  0
    0.0010   26.4303    9.6618 H   0  0  0  0  0  0
   -3.5370   31.3938    9.9601 H   0  0  0  0  0  0
   -1.6995   31.7595    8.2670 H   0  0  0  0  0  0
    0.7051   27.7297    7.8055 H   0  0  0  0  0  0
    2.5214   27.8581    6.0741 H   0  0  0  0  0  0
    3.0316   30.0771    5.0447 H   0  0  0  0  0  0
    0.0994   31.9544    7.2591 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.557367

> <r_i_glide_gscore>
-6.557367

> <r_i_glide_lipo>
-1.856591

> <r_i_glide_hbond>
-0.351159

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-47.464945

> <r_i_glide_ecoul>
-4.525891

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.751065

> <r_i_glide_emodel>
-87.642943

> <r_i_glide_energy>
-51.990837

> <r_i_glide_einternal>
9.834132

> <i_i_glide_confnum>
162

> <i_i_glide_posenum>
36

> <s_m_entry_name>
1Y57-dup1.16

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    1.0574   25.3172    7.9340 O   0  0  0  0  0  0
    1.8481   24.6981    8.6455 C   0  0  0  0  0  0
    3.1937   24.3079    8.1049 C   0  0  0  0  0  0
    3.8569   25.1958    7.2329 C   0  0  0  0  0  0
    5.1243   24.8749    6.7140 C   0  0  0  0  0  0
    3.8339   23.0995    8.4756 C   0  0  0  0  0  0
    5.1093   22.7799    7.9592 C   0  0  0  0  0  0
    5.7527   23.6657    7.0692 C   0  0  0  0  0  0
    7.1149   23.3446    6.4782 C   0  0  0  0  0  0
    7.0714   23.2503    5.0214 N   0  0  0  0  0  0
    6.4787   21.9873    4.5642 C   0  0  0  0  0  0
    6.4721   21.8872    3.0255 C   0  0  0  0  0  0
    6.3418   24.3614    4.4097 C   0  0  0  0  0  0
    6.3616   24.2589    2.8727 C   0  0  0  0  0  0
    5.7519   23.0102    2.4115 N   0  0  0  0  0  0
    5.7416   22.9223    0.9572 C   0  0  0  0  0  0
    1.5773   24.2721    9.8914 N   0  0  0  0  0  0
    0.4405   24.5798   10.6894 C   0  0  0  0  0  0
    0.0022   23.7402   11.7403 C   0  0  0  0  0  0
   -1.1029   24.1093   12.5284 C   0  0  0  0  0  0
   -1.7651   25.3240   12.2865 C   0  0  0  0  0  0
   -1.3376   26.1844   11.2545 C   0  0  0  0  0  0
   -0.2277   25.8034   10.4603 C   0  0  0  0  0  0
   -2.0144   27.3423   11.1041 N   0  0  0  0  0  0
   -1.9589   28.4625   10.3158 C   0  0  0  0  0  0
   -2.9319   29.3169   10.5606 N   0  0  0  0  0  0
   -2.9302   30.4563    9.8527 C   0  0  0  0  0  0
   -1.9454   30.7286    8.8964 C   0  0  0  0  0  0
   -0.9689   29.7402    8.7064 C   0  0  0  0  0  0
   -0.9879   28.6025    9.4238 N   0  0  0  0  0  0
    0.0979   29.8597    7.7015 C   0  0  0  0  0  0
    0.8319   28.7312    7.2864 C   0  0  0  0  0  0
    1.8302   28.8729    6.3030 C   0  0  0  0  0  0
    2.0714   30.1530    5.7794 C   0  0  0  0  0  0
    1.3910   31.2464    6.1709 N   0  0  0  0  0  0
    0.4316   31.0947    7.1101 C   0  0  0  0  0  0
    2.2758   23.6825   10.3130 H   0  0  0  0  0  0
   -2.7863   27.4327   11.7414 H   0  0  0  0  0  0
    3.3854   26.1282    6.9535 H   0  0  0  0  0  0
    5.6209   25.5626    6.0457 H   0  0  0  0  0  0
    3.3596   22.4185    9.1662 H   0  0  0  0  0  0
    5.5952   21.8608    8.2524 H   0  0  0  0  0  0
    7.8601   24.0753    6.7963 H   0  0  0  0  0  0
    7.4253   22.3882    6.9007 H   0  0  0  0  0  0
    7.0294   21.1406    4.9759 H   0  0  0  0  0  0
    5.4533   21.8984    4.9315 H   0  0  0  0  0  0
    7.5009   21.8559    2.6644 H   0  0  0  0  0  0
    6.0120   20.9425    2.7360 H   0  0  0  0  0  0
    5.3109   24.3784    4.7630 H   0  0  0  0  0  0
    6.7942   25.3085    4.7020 H   0  0  0  0  0  0
    5.8349   25.1154    2.4479 H   0  0  0  0  0  0
    7.3951   24.3219    2.5198 H   0  0  0  0  0  0
    5.2275   23.7800    0.5179 H   0  0  0  0  0  0
    6.7548   22.8998    0.5561 H   0  0  0  0  0  0
    5.2287   22.0192    0.6239 H   0  0  0  0  0  0
    0.5057   22.8113   11.9673 H   0  0  0  0  0  0
   -1.4381   23.4627   13.3252 H   0  0  0  0  0  0
   -2.6028   25.5943   12.9131 H   0  0  0  0  0  0
    0.1248   26.4459    9.6700 H   0  0  0  0  0  0
   -3.7320   31.1528   10.0523 H   0  0  0  0  0  0
   -1.9542   31.6455    8.3280 H   0  0  0  0  0  0
    0.6243   27.7646    7.7188 H   0  0  0  0  0  0
    2.3992   28.0236    5.9593 H   0  0  0  0  0  0
    2.8334   30.3025    5.0310 H   0  0  0  0  0  0
   -0.0948   31.9945    7.3949 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.507159

> <r_i_glide_gscore>
-6.507159

> <r_i_glide_lipo>
-1.928521

> <r_i_glide_hbond>
-0.169290

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-49.139041

> <r_i_glide_ecoul>
-3.849598

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.744497

> <r_i_glide_emodel>
-88.617453

> <r_i_glide_energy>
-52.988639

> <r_i_glide_einternal>
10.278543

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
703

> <s_m_entry_name>
1Y57-dup1.17

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    0.8081   25.1034    7.7624 O   0  0  0  0  0  0
    1.6559   24.5818    8.4863 C   0  0  0  0  0  0
    3.0125   24.2527    7.9326 C   0  0  0  0  0  0
    3.4901   24.9881    6.8282 C   0  0  0  0  0  0
    4.7605   24.7208    6.2868 C   0  0  0  0  0  0
    3.8417   23.2592    8.5094 C   0  0  0  0  0  0
    5.1199   22.9946    7.9694 C   0  0  0  0  0  0
    5.5773   23.7212    6.8497 C   0  0  0  0  0  0
    6.9375   23.4489    6.2302 C   0  0  0  0  0  0
    6.8287   22.7200    4.9692 N   0  0  0  0  0  0
    6.5263   21.2981    5.1740 C   0  0  0  0  0  0
    6.4498   20.5352    3.8362 C   0  0  0  0  0  0
    5.8202   23.2921    4.0766 C   0  0  0  0  0  0
    5.7700   22.5329    2.7371 C   0  0  0  0  0  0
    5.4473   21.1185    2.9352 N   0  0  0  0  0  0
    5.3695   20.4026    1.6686 C   0  0  0  0  0  0
    1.4439   24.2120    9.7611 N   0  0  0  0  0  0
    0.3363   24.5412   10.5910 C   0  0  0  0  0  0
   -0.0961   23.7036   11.6459 C   0  0  0  0  0  0
   -1.1707   24.0934   12.4655 C   0  0  0  0  0  0
   -1.8076   25.3266   12.2511 C   0  0  0  0  0  0
   -1.3850   26.1852   11.2155 C   0  0  0  0  0  0
   -0.3061   25.7833   10.3895 C   0  0  0  0  0  0
   -2.0357   27.3611   11.0924 N   0  0  0  0  0  0
   -1.9674   28.4896   10.3171 C   0  0  0  0  0  0
   -2.9223   29.3585   10.5816 N   0  0  0  0  0  0
   -2.9066   30.5062    9.8874 C   0  0  0  0  0  0
   -1.9262   30.7723    8.9249 C   0  0  0  0  0  0
   -0.9697   29.7688    8.7136 C   0  0  0  0  0  0
   -1.0025   28.6229    9.4174 N   0  0  0  0  0  0
    0.0895   29.8812    7.6998 C   0  0  0  0  0  0
    0.8041   28.7459    7.2696 C   0  0  0  0  0  0
    1.7952   28.8813    6.2782 C   0  0  0  0  0  0
    2.0494   30.1619    5.7620 C   0  0  0  0  0  0
    1.3877   31.2615    6.1679 N   0  0  0  0  0  0
    0.4350   31.1159    7.1147 C   0  0  0  0  0  0
    2.1687   23.6532   10.1803 H   0  0  0  0  0  0
   -2.7930   27.4623   11.7454 H   0  0  0  0  0  0
    2.8728   25.7592    6.3876 H   0  0  0  0  0  0
    5.1140   25.2898    5.4398 H   0  0  0  0  0  0
    3.5105   22.7047    9.3746 H   0  0  0  0  0  0
    5.7503   22.2415    8.4191 H   0  0  0  0  0  0
    7.4966   24.3758    6.0940 H   0  0  0  0  0  0
    7.5005   22.8558    6.9517 H   0  0  0  0  0  0
    7.2864   20.8373    5.8062 H   0  0  0  0  0  0
    5.5757   21.1881    5.7018 H   0  0  0  0  0  0
    7.4326   20.5429    3.3630 H   0  0  0  0  0  0
    6.2105   19.4914    4.0392 H   0  0  0  0  0  0
    4.8383   23.2681    4.5491 H   0  0  0  0  0  0
    6.0516   24.3378    3.8764 H   0  0  0  0  0  0
    5.0300   23.0010    2.0855 H   0  0  0  0  0  0
    6.7354   22.6280    2.2317 H   0  0  0  0  0  0
    4.6406   20.8678    1.0014 H   0  0  0  0  0  0
    6.3327   20.3976    1.1584 H   0  0  0  0  0  0
    5.0665   19.3663    1.8234 H   0  0  0  0  0  0
    0.3892   22.7603   11.8520 H   0  0  0  0  0  0
   -1.5016   23.4484   13.2654 H   0  0  0  0  0  0
   -2.6217   25.6125   12.9015 H   0  0  0  0  0  0
    0.0422   26.4238    9.5957 H   0  0  0  0  0  0
   -3.6936   31.2147   10.1032 H   0  0  0  0  0  0
   -1.9236   31.6960    8.3677 H   0  0  0  0  0  0
    0.5870   27.7790    7.6967 H   0  0  0  0  0  0
    2.3494   28.0268    5.9230 H   0  0  0  0  0  0
    2.8065   30.3066    5.0077 H   0  0  0  0  0  0
   -0.0764   32.0208    7.4109 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.419537

> <r_i_glide_gscore>
-6.419537

> <r_i_glide_lipo>
-1.881331

> <r_i_glide_hbond>
-0.170475

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-48.748529

> <r_i_glide_ecoul>
-2.782861

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.840796

> <r_i_glide_emodel>
-86.237952

> <r_i_glide_energy>
-51.531390

> <r_i_glide_einternal>
8.682607

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
56

> <s_m_entry_name>
1Y57-dup1.18

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    1.2899   26.1392   11.0459 O   0  0  0  0  0  0
    1.1894   24.9332   10.8216 C   0  0  0  0  0  0
    0.3414   24.0741   11.7148 C   0  0  0  0  0  0
   -0.6083   24.6965   12.5509 C   0  0  0  0  0  0
   -1.4318   23.9281   13.3935 C   0  0  0  0  0  0
    0.4359   22.6603   11.7127 C   0  0  0  0  0  0
   -0.3950   21.8881   12.5546 C   0  0  0  0  0  0
   -1.3254   22.5239   13.4037 C   0  0  0  0  0  0
   -2.2201   21.7262   14.3372 C   0  0  0  0  0  0
   -1.4555   21.0432   15.3774 N   0  0  0  0  0  0
   -2.2798   20.7144   16.5470 C   0  0  0  0  0  0
   -1.4514   20.0261   17.6503 C   0  0  0  0  0  0
   -0.8179   19.8191   14.8916 C   0  0  0  0  0  0
    0.0224   19.1542   15.9984 C   0  0  0  0  0  0
   -0.8002   18.8051   17.1583 N   0  0  0  0  0  0
   -0.0152   18.1491   18.1958 C   0  0  0  0  0  0
    1.8468   24.2840    9.8452 N   0  0  0  0  0  0
    2.6780   24.8419    8.8344 C   0  0  0  0  0  0
    3.7802   24.1432    8.2881 C   0  0  0  0  0  0
    4.5468   24.7213    7.2601 C   0  0  0  0  0  0
    4.2089   25.9888    6.7585 C   0  0  0  0  0  0
    3.1060   26.6981    7.2767 C   0  0  0  0  0  0
    2.3420   26.1127    8.3165 C   0  0  0  0  0  0
    2.8364   27.8990    6.7230 N   0  0  0  0  0  0
    1.9359   28.9196    6.8861 C   0  0  0  0  0  0
    2.2415   29.9963    6.1904 N   0  0  0  0  0  0
    1.3912   31.0307    6.2698 C   0  0  0  0  0  0
    0.2339   30.9752    7.0548 C   0  0  0  0  0  0
    0.0182   29.7861    7.7663 C   0  0  0  0  0  0
    0.8833   28.7599    7.6765 N   0  0  0  0  0  0
   -1.1242   29.5984    8.6728 C   0  0  0  0  0  0
   -1.9352   30.6865    9.0514 C   0  0  0  0  0  0
   -3.0379   30.4708    9.9005 C   0  0  0  0  0  0
   -3.2803   29.1658   10.3578 C   0  0  0  0  0  0
   -2.5110   28.1146   10.0191 N   0  0  0  0  0  0
   -1.4605   28.3348    9.1986 C   0  0  0  0  0  0
    1.7145   23.2864    9.8180 H   0  0  0  0  0  0
    3.4628   28.1366    5.9737 H   0  0  0  0  0  0
   -0.7006   25.7742   12.5514 H   0  0  0  0  0  0
   -2.1539   24.4170   14.0304 H   0  0  0  0  0  0
    1.1337   22.1596   11.0585 H   0  0  0  0  0  0
   -0.3235   20.8104   12.5419 H   0  0  0  0  0  0
   -2.9897   22.3620   14.7774 H   0  0  0  0  0  0
   -2.7441   20.9931   13.7230 H   0  0  0  0  0  0
   -2.7370   21.6176   16.9531 H   0  0  0  0  0  0
   -3.1013   20.0556   16.2548 H   0  0  0  0  0  0
   -0.7048   20.7265   18.0270 H   0  0  0  0  0  0
   -2.1075   19.7905   18.4881 H   0  0  0  0  0  0
   -1.5698   19.1176   14.5303 H   0  0  0  0  0  0
   -0.1662   20.0489   14.0493 H   0  0  0  0  0  0
    0.5059   18.2620   15.5965 H   0  0  0  0  0  0
    0.8241   19.8342   16.3008 H   0  0  0  0  0  0
    0.4844   17.2604   17.8040 H   0  0  0  0  0  0
    0.7515   18.8154   18.5911 H   0  0  0  0  0  0
   -0.6491   17.8367   19.0267 H   0  0  0  0  0  0
    4.0505   23.1562    8.6354 H   0  0  0  0  0  0
    5.3909   24.1875    6.8504 H   0  0  0  0  0  0
    4.8029   26.4078    5.9590 H   0  0  0  0  0  0
    1.4892   26.6296    8.7254 H   0  0  0  0  0  0
    1.6469   31.9139    5.7020 H   0  0  0  0  0  0
   -0.4423   31.8134    7.1168 H   0  0  0  0  0  0
   -1.7118   31.6772    8.6869 H   0  0  0  0  0  0
   -3.6813   31.2842   10.1968 H   0  0  0  0  0  0
   -4.1102   28.9628   11.0160 H   0  0  0  0  0  0
   -0.8697   27.4656    8.9466 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.298705

> <r_i_glide_gscore>
-6.298705

> <r_i_glide_lipo>
-2.050915

> <r_i_glide_hbond>
-0.096579

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-53.896735

> <r_i_glide_ecoul>
-1.138171

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.376888

> <r_i_glide_emodel>
-90.846062

> <r_i_glide_energy>
-55.034907

> <r_i_glide_einternal>
5.515213

> <i_i_glide_confnum>
239

> <i_i_glide_posenum>
374

> <s_m_entry_name>
1Y57-dup1.19

$$$$

                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    2.7385   21.8835    9.3376 O   0  0  0  0  0  0
    2.0699   22.7572    9.8893 C   0  0  0  0  0  0
    1.0902   22.3829   10.9640 C   0  0  0  0  0  0
    0.6448   23.3828   11.8529 C   0  0  0  0  0  0
   -0.2824   23.0777   12.8658 C   0  0  0  0  0  0
    0.5690   21.0710   11.0857 C   0  0  0  0  0  0
   -0.3666   20.7657   12.0991 C   0  0  0  0  0  0
   -0.7870   21.7695   12.9971 C   0  0  0  0  0  0
   -1.7755   21.4720   14.1117 C   0  0  0  0  0  0
   -1.1985   20.6097   15.1397 N   0  0  0  0  0  0
   -0.3636   21.3579   16.0875 C   0  0  0  0  0  0
    0.2667   20.4294   17.1449 C   0  0  0  0  0  0
   -2.2167   19.8727   15.8889 C   0  0  0  0  0  0
   -1.5714   18.9346   16.9265 C   0  0  0  0  0  0
   -0.7549   19.6794   17.8870 N   0  0  0  0  0  0
   -0.1665   18.7995   18.8882 C   0  0  0  0  0  0
    2.0986   24.0596    9.5578 N   0  0  0  0  0  0
    2.9085   24.6903    8.5729 C   0  0  0  0  0  0
    4.0070   24.0391    7.9642 C   0  0  0  0  0  0
    4.7520   24.6905    6.9645 C   0  0  0  0  0  0
    4.3959   25.9852    6.5531 C   0  0  0  0  0  0
    3.2961   26.6489    7.1344 C   0  0  0  0  0  0
    2.5540   25.9894    8.1455 C   0  0  0  0  0  0
    3.0080   27.8812    6.6656 N   0  0  0  0  0  0
    2.0603   28.8522    6.8610 C   0  0  0  0  0  0
    2.3237   29.9706    6.2154 N   0  0  0  0  0  0
    1.4263   30.9612    6.3283 C   0  0  0  0  0  0
    0.2648   30.8199    7.0961 C   0  0  0  0  0  0
    0.0962   29.5928    7.7537 C   0  0  0  0  0  0
    1.0080   28.6115    7.6310 N   0  0  0  0  0  0
   -1.0457   29.3150    8.6375 C   0  0  0  0  0  0
   -2.1719   30.1613    8.6538 C   0  0  0  0  0  0
   -3.2613   29.8547    9.4922 C   0  0  0  0  0  0
   -3.1755   28.7122   10.3036 C   0  0  0  0  0  0
   -2.1041   27.8975   10.3132 N   0  0  0  0  0  0
   -1.0691   28.2000    9.4991 C   0  0  0  0  0  0
    1.4872   24.6588   10.0875 H   0  0  0  0  0  0
    3.6624   28.2021    5.9735 H   0  0  0  0  0  0
    1.0238   24.3917   11.7617 H   0  0  0  0  0  0
   -0.6142   23.8520   13.5413 H   0  0  0  0  0  0
    0.8713   20.2961   10.3973 H   0  0  0  0  0  0
   -0.7661   19.7655   12.1810 H   0  0  0  0  0  0
   -2.1574   22.3948   14.5509 H   0  0  0  0  0  0
   -2.6309   20.9760   13.6516 H   0  0  0  0  0  0
    0.4292   21.8868   15.5571 H   0  0  0  0  0  0
   -0.9605   22.1207   16.5936 H   0  0  0  0  0  0
    0.9562   19.7423   16.6526 H   0  0  0  0  0  0
    0.8635   21.0306   17.8307 H   0  0  0  0  0  0
   -2.8933   20.5645   16.3904 H   0  0  0  0  0  0
   -2.8204   19.2754   15.2064 H   0  0  0  0  0  0
   -2.3546   18.3803   17.4470 H   0  0  0  0  0  0
   -0.9555   18.1931   16.4094 H   0  0  0  0  0  0
   -0.9388   18.2293   19.4090 H   0  0  0  0  0  0
    0.5225   18.0884   18.4325 H   0  0  0  0  0  0
    0.3865   19.3714   19.6345 H   0  0  0  0  0  0
    4.2908   23.0338    8.2412 H   0  0  0  0  0  0
    5.5934   24.1924    6.5070 H   0  0  0  0  0  0
    4.9733   26.4613    5.7736 H   0  0  0  0  0  0
    1.7040   26.4707    8.6011 H   0  0  0  0  0  0
    1.6473   31.8786    5.8017 H   0  0  0  0  0  0
   -0.4495   31.6233    7.1853 H   0  0  0  0  0  0
   -2.1976   31.0360    8.0226 H   0  0  0  0  0  0
   -4.1401   30.4795    9.5159 H   0  0  0  0  0  0
   -3.9860   28.4496   10.9648 H   0  0  0  0  0  0
   -0.2298   27.5200    9.5323 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  8  2  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 23  2  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
M  END
> <i_i_glide_lignum>
0

> <r_i_docking_score>
-6.010368

> <r_i_glide_gscore>
-6.010368

> <r_i_glide_lipo>
-1.998895

> <r_i_glide_hbond>
-0.276277

> <r_i_glide_metal>
0.000000

> <r_i_glide_eburp>
-0.154624

> <r_i_glide_evdw>
-48.899933

> <r_i_glide_ecoul>
-2.799436

> <r_i_glide_erotb>
0.805856

> <r_i_glide_esite>
-0.194490

> <r_i_glide_emodel>
-90.161319

> <r_i_glide_energy>
-51.699368

> <r_i_glide_einternal>
2.061764

> <i_i_glide_confnum>
137

> <i_i_glide_posenum>
943

> <s_m_entry_name>
1Y57-dup1.20

$$$$