@<TRIPOS>MOLECULE
BindingDB_18050
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       128.1197    0.3909    4.1673  C     
2    N       127.8566   -0.6372    5.0154  N     
3    N       126.9055    0.8170    6.6044  N     
4    C       127.2635   -0.4393    6.2223  C     
5    N       128.6865    0.1432    2.9762  N     
6    N       127.0620   -1.4866    7.0346  N     
7    C       127.1386    1.8873    5.8004  C     
8    C       127.7733    1.6996    4.5483  C     
9    C       127.0191    4.2271    5.3671  C     
10   C       127.6946    4.0485    4.1373  C     
11   N       128.0282    2.7813    3.7745  N     
12   N       126.7761    3.1466    6.1579  N     
13   C       128.0428    5.1649    3.2288  C     
14   N       128.7507    6.2637    3.8857  N     
15   C       128.2328    7.5995    3.6484  C     
16   C       129.8829    6.0698    4.6704  C     
17   C       131.5725    6.9179    6.2862  C     
18   C       130.4405    7.1067    5.4698  C     
19   C       130.5802    4.8306    4.7305  C     
20   C       131.7037    4.6289    5.5554  C     
21   C       132.2317    5.6674    6.3629  C     
22   C       133.3414    5.4778    7.2110  C     
23   O       133.4185    6.1189    8.2538  O     
24   N       134.2942    4.5848    6.9347  N     
25   C       135.4491    4.2128    7.7214  C     
26   C       135.1193    2.9548    8.6029  C     
27   C       135.3366    3.1605   10.1261  C     
28   C       136.6342    2.6528   10.6165  C     
29   O       137.7912    3.0429   10.0301  O     
30   O       136.7033    2.0410   11.8236  O     
31   C       136.5780    3.9707    6.7954  C     
32   O       136.5638    2.9376    5.9256  O     
33   O       137.6769    4.7574    6.8223  O     
34   H       128.8615    0.8744    2.3600  H     
35   H       128.8691   -0.7674    2.7035  H     
36   H       126.6889   -1.3604    7.9225  H     
37   H       127.3374   -2.3716    6.7512  H     
38   H       126.7432    5.1550    5.6868  H     
39   H       128.6606    4.8026    2.4008  H     
40   H       127.0963    5.4718    2.7785  H     
41   H       127.4638    7.6576    2.8756  H     
42   H       129.0481    8.2459    3.3141  H     
43   H       127.8050    7.9965    4.5727  H     
44   H       131.8944    7.7128    6.8405  H     
45   H       130.0122    8.0357    5.4896  H     
46   H       130.2838    4.0399    4.1619  H     
47   H       132.1319    3.7044    5.5506  H     
48   H       134.1830    4.0916    6.1085  H     
49   H       135.7401    5.0489    8.3672  H     
50   H       134.0700    2.6770    8.4687  H     
51   H       135.6959    2.0786    8.2863  H     
52   H       135.2522    4.2217   10.3665  H     
53   H       134.5497    2.6348   10.6705  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    8 1
     4    2    4 1
     5    3    4 2
     6    3    7 1
     7    4    6 1
     8    7    8 2
     9    7   12 1
    10    8   11 1
    11    9   10 1
    12    9   12 2
    13   10   11 2
    14   10   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 1
    28   25   26 1
    29   25   31 1
    30   26   27 1
    31   27   28 1
    32   28   29 2
    33   28   30 1
    34   31   32 2
    35   31   33 1
    36    5   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40    9   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   17   44 1
    47   18   45 1
    48   19   46 1
    49   20   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7047
  Crash		| -1.9658
  Polar		| 4.9032
  FragIndex	| 1
  FragRMSD	| 0.701

@<TRIPOS>MOLECULE
BindingDB_50004544
 57 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.9019   -0.7807    5.0392  N     
2    N       126.8724    0.5249    6.6998  N     
3    C       127.7973    1.5849    4.7508  C     
4    C       127.1047    1.6509    5.9817  C     
5    C       128.1750    0.3134    4.2788  C     
6    C       127.2730   -0.6866    6.2413  C     
7    N       128.0508    2.7578    4.1083  N     
8    C       133.4602    5.3183    7.6535  C     
9    N       126.6805    2.8681    6.4083  N     
10   N       134.2647    4.2829    7.4288  N     
11   C       136.5175    3.7659    6.9832  C     
12   C       135.4971    3.8603    8.0529  C     
13   C       132.2562    5.4762    6.9486  C     
14   C       127.6511    3.9411    4.5672  C     
15   C       137.0639    2.7261   10.6466  C     
16   C       129.8237    5.9250    5.4701  C     
17   O       133.7653    6.1606    8.4897  O     
18   C       127.9750    5.1466    3.8171  C     
19   C       128.6163    6.3075    4.6550  C     
20   O       137.3461    4.7980    6.6776  O     
21   O       138.1083    1.9105   10.9022  O     
22   N       128.7795    0.1699    3.0897  N     
23   C       131.2007    6.2602    7.4805  C     
24   C       132.0444    4.8891    5.6732  C     
25   N       127.0581   -1.7786    6.9893  N     
26   C       130.0122    6.4739    6.7592  C     
27   C       130.8568    5.1127    4.9468  C     
28   C       126.9060    3.9804    5.7231  C     
29   C       136.0299    4.6323    9.3004  C     
30   C       137.2931    4.0071    9.9596  C     
31   O       136.6910    2.6174    6.2819  O     
32   O       135.8309    2.3266   11.0470  O     
33   C       128.9606    7.5528    3.7786  C     
34   C       127.7472    8.2168    3.0784  C     
35   H       133.9393    3.6741    6.7509  H     
36   H       135.2937    2.8425    8.3956  H     
37   H       128.6378    4.9037    2.9799  H     
38   H       127.0389    5.5026    3.3887  H     
39   H       127.8363    6.6446    5.3466  H     
40   H       128.9832    0.9487    2.5504  H     
41   H       128.9789   -0.7126    2.7478  H     
42   H       131.2880    6.6918    8.4065  H     
43   H       132.7734    4.3224    5.2342  H     
44   H       126.6588   -1.6872    7.8695  H     
45   H       127.3465   -2.6497    6.6748  H     
46   H       129.2944    7.0703    7.1760  H     
47   H       130.7652    4.7056    4.0145  H     
48   H       126.5364    4.8327    6.0654  H     
49   H       136.2443    5.6661    9.0290  H     
50   H       135.2468    4.6624   10.0583  H     
51   H       137.6705    4.7128   10.7077  H     
52   H       138.0735    3.8638    9.2074  H     
53   H       129.4211    8.3173    4.4119  H     
54   H       129.7000    7.2756    3.0284  H     
55   H       127.3035    7.5513    2.3371  H     
56   H       128.0639    9.1306    2.5719  H     
57   H       126.9825    8.4824    3.8113  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    2    4 2
     4    2    6 1
     5    3    4 1
     6    3    5 2
     7    3    7 1
     8    4    9 1
     9    5   22 1
    10    6   25 1
    11    7   14 2
    12    8   10 am
    13    8   13 1
    14    8   17 2
    15    9   28 2
    16   10   12 1
    17   11   12 1
    18   11   20 2
    19   11   31 1
    20   12   29 1
    21   13   23 2
    22   13   24 1
    23   14   18 1
    24   14   28 1
    25   15   21 2
    26   15   30 1
    27   15   32 1
    28   16   19 1
    29   16   26 2
    30   16   27 1
    31   18   19 1
    32   19   33 1
    33   23   26 1
    34   24   27 2
    35   29   30 1
    36   33   34 1
    37   10   35 1
    38   12   36 1
    39   18   37 1
    40   18   38 1
    41   19   39 1
    42   22   40 1
    43   22   41 1
    44   23   42 1
    45   24   43 1
    46   25   44 1
    47   25   45 1
    48   26   46 1
    49   27   47 1
    50   28   48 1
    51   29   49 1
    52   29   50 1
    53   30   51 1
    54   30   52 1
    55   33   53 1
    56   33   54 1
    57   34   55 1
    58   34   56 1
    59   34   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.9238
  Crash		| -2.4006
  Polar		| 4.6987
  FragIndex	| 1
  FragRMSD	| 0.323

@<TRIPOS>MOLECULE
BindingDB_50008291
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       126.8696    0.7903    6.4877  N     
2    C       127.7573    1.6776    4.4434  C     
3    N       128.0409   -0.6216    5.0083  N     
4    C       127.0414    1.8505    5.6560  C     
5    C       128.2608    0.4018    4.1408  C     
6    C       127.3605   -0.4386    6.1722  C     
7    N       127.9229    2.7694    3.6500  N     
8    C       132.9193    4.6415    6.9220  C     
9    N       126.5586    3.0915    5.9304  N     
10   N       134.2206    4.7254    6.6908  N     
11   C       127.4480    3.9805    3.9410  C     
12   C       136.4591    3.9423    6.6545  C     
13   N       128.5752    6.1527    3.6601  N     
14   C       127.5538    7.9516    4.7613  C     
15   C       135.2733    4.1908    7.5129  C     
16   C       127.1237    8.3525    5.8050  C     
17   C       131.9888    5.0992    6.0028  C     
18   C       127.7643    5.0916    3.0407  C     
19   C       135.9250    3.7359   10.7768  C     
20   O       128.9666    0.1961    3.0014  O     
21   C       129.7670    5.8738    4.3267  C     
22   O       132.4989    4.1265    7.9496  O     
23   O       136.5254    2.8261    5.8971  O     
24   N       127.1930   -1.4760    7.0058  N     
25   C       126.7460    4.1312    5.1178  C     
26   O       136.0058    2.3872   10.6867  O     
27   C       131.4499    4.2092    5.0521  C     
28   C       131.4951    6.4213    6.0318  C     
29   C       130.4113    6.7973    5.2068  C     
30   C       130.4094    4.6122    4.1984  C     
31   C       135.5353    5.1559    8.7158  C     
32   C       136.5480    4.6042    9.7590  C     
33   C       128.0484    7.5129    3.5611  C     
34   O       137.5324    4.7653    6.6281  O     
35   O       135.3650    4.2724   11.8840  O     
36   H       134.4862    5.1317    5.8486  H     
37   H       134.9984    3.2189    7.9363  H     
38   H       126.8052    8.6624    6.6092  H     
39   H       128.3059    4.7445    2.1553  H     
40   H       126.8010    5.4415    2.6686  H     
41   H       128.5802   -0.6059    2.5907  H     
42   H       127.5388   -2.3489    6.7618  H     
43   H       126.7597   -1.3600    7.8724  H     
44   H       126.3706    5.0115    5.3762  H     
45   H       131.8022    3.2482    4.9753  H     
46   H       131.8688    7.0955    6.7090  H     
47   H       130.0734    7.7530    5.3190  H     
48   H       130.1072    3.9349    3.4911  H     
49   H       135.9078    6.1129    8.3431  H     
50   H       134.5884    5.3652    9.2265  H     
51   H       137.0186    5.4477   10.2752  H     
52   H       137.3471    4.0497    9.2568  H     
53   H       128.8351    8.1887    3.2198  H     
54   H       127.2448    7.6174    2.8340  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    6 1
     3    2    4 1
     4    2    5 2
     5    2    7 1
     6    3    5 1
     7    3    6 2
     8    4    9 1
     9    5   20 1
    10    6   24 1
    11    7   11 2
    12    8   10 am
    13    8   17 1
    14    8   22 2
    15    9   25 2
    16   10   15 1
    17   11   18 1
    18   11   25 1
    19   12   15 1
    20   12   23 2
    21   12   34 1
    22   13   18 1
    23   13   21 1
    24   13   33 1
    25   14   16 3
    26   14   33 1
    27   15   31 1
    28   17   27 2
    29   17   28 1
    30   19   26 2
    31   19   32 1
    32   19   35 1
    33   21   29 1
    34   21   30 2
    35   27   30 1
    36   28   29 2
    37   31   32 1
    38   10   36 1
    39   15   37 1
    40   16   38 1
    41   18   39 1
    42   18   40 1
    43   20   41 1
    44   24   42 1
    45   24   43 1
    46   25   44 1
    47   27   45 1
    48   28   46 1
    49   29   47 1
    50   30   48 1
    51   31   49 1
    52   31   50 1
    53   32   51 1
    54   32   52 1
    55   33   53 1
    56   33   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1692
  Crash		| -1.9401
  Polar		| 4.7481
  FragIndex	| 1
  FragRMSD	| 0.856

@<TRIPOS>MOLECULE
BindingDB_50016460
 57 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.9776   -0.5837    4.9456  N     
2    N       126.8436    0.7493    6.5116  N     
3    C       127.6820    1.7527    4.4951  C     
4    C       126.9794    1.8413    5.7188  C     
5    C       128.1508    0.4726    4.1076  C     
6    C       127.3491   -0.4550    6.1441  C     
7    N       127.9057    2.8998    3.7972  N     
8    C       123.0396    7.6759   -0.2895  C     
9    N       126.4814    3.0428    6.0945  N     
10   N       123.0052    8.7687   -1.0455  N     
11   C       122.7500    9.3885   -3.3006  C     
12   C       122.0309    9.1451   -2.0321  C     
13   C       124.0821    7.4542    0.6261  C     
14   C       127.4379    4.1260    4.1750  C     
15   C       119.1246    9.2262   -2.2866  C     
16   C       126.2159    6.9819    2.5042  C     
17   O       122.1093    6.8780   -0.3557  O     
18   C       127.9492    5.3176    3.4379  C     
19   C       127.3345    6.7682    3.4848  C     
20   O       123.6324   10.4059   -3.4262  O     
21   O       119.1516    8.6241   -3.4954  O     
22   N       128.7436    0.2761    2.9198  N     
23   C       123.9711    6.4729    1.6460  C     
24   C       125.2902    8.1950    0.5744  C     
25   N       127.2501   -1.5062    6.9739  N     
26   C       126.3291    7.9664    1.4931  C     
27   C       125.0121    6.2457    2.5677  C     
28   C       126.6681    4.1664    5.3570  C     
29   C       121.2481   10.4018   -1.5499  C     
30   C       119.7912   10.5245   -2.0776  C     
31   O       122.6181    8.5341   -4.3374  O     
32   O       118.5070    8.5968   -1.2631  O     
33   C       126.9769    7.4328    4.8601  C     
34   C       128.0671    7.2982    5.9494  C     
35   H       123.7302    9.3978   -0.9198  H     
36   H       121.3098    8.3381   -2.1927  H     
37   H       128.9893    5.4049    3.7619  H     
38   H       127.9962    5.0375    2.3820  H     
39   H       128.1734    7.3844    3.1349  H     
40   H       128.8646    1.0176    2.3080  H     
41   H       129.0208   -0.6138    2.6573  H     
42   H       123.1183    5.9171    1.7429  H     
43   H       125.4480    8.9006   -0.1487  H     
44   H       126.8628   -1.3991    7.8601  H     
45   H       127.6182   -2.3650    6.7107  H     
46   H       127.1786    8.5318    1.4103  H     
47   H       124.8832    5.5276    3.2786  H     
48   H       126.2753    5.0285    5.6991  H     
49   H       121.2191   10.4025   -0.4579  H     
50   H       121.7923   11.3002   -1.8493  H     
51   H       119.7925   11.0903   -3.0114  H     
52   H       119.2010   11.0907   -1.3537  H     
53   H       126.8324    8.5063    4.6909  H     
54   H       126.0265    7.0652    5.2581  H     
55   H       128.1955    6.2567    6.2449  H     
56   H       127.7771    7.8730    6.8332  H     
57   H       129.0212    7.6814    5.5802  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    2    4 1
     4    2    6 2
     5    3    4 1
     6    3    5 1
     7    3    7 2
     8    4    9 2
     9    5   22 1
    10    6   25 1
    11    7   14 1
    12    8   10 am
    13    8   13 1
    14    8   17 2
    15    9   28 1
    16   10   12 1
    17   12   11 1
    18   11   20 2
    19   11   31 1
    20   12   29 1
    21   13   23 2
    22   13   24 1
    23   14   18 1
    24   14   28 2
    25   15   21 2
    26   15   30 1
    27   15   32 1
    28   16   19 1
    29   16   26 1
    30   16   27 2
    31   18   19 1
    32   19   33 1
    33   23   27 1
    34   24   26 2
    35   29   30 1
    36   33   34 1
    37   10   35 1
    38   12   36 1
    39   18   37 1
    40   18   38 1
    41   19   39 1
    42   22   40 1
    43   22   41 1
    44   23   42 1
    45   24   43 1
    46   25   44 1
    47   25   45 1
    48   26   46 1
    49   27   47 1
    50   28   48 1
    51   29   49 1
    52   29   50 1
    53   30   51 1
    54   30   52 1
    55   33   53 1
    56   33   54 1
    57   34   55 1
    58   34   56 1
    59   34   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6600
  Crash		| -1.8302
  Polar		| 3.1039
  FragIndex	| 1
  FragRMSD	| 0.216

@<TRIPOS>MOLECULE
BindingDB_50016461
 51 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.8659   -0.6802    4.9520  N     
2    N       126.9369    0.7194    6.5937  N     
3    C       127.8536    1.6818    4.5896  C     
4    C       127.1987    1.8132    5.8404  C     
5    C       128.1697    0.3762    4.1529  C     
6    C       127.2643   -0.5228    6.1598  C     
7    N       128.1393    2.8086    3.8829  N     
8    C       133.7786    5.5148    7.4021  C     
9    N       126.8376    3.0538    6.2516  N     
10   N       134.3249    4.3172    7.6002  N     
11   C       136.5473    3.7940    7.0264  C     
12   C       135.6313    4.0239    8.1574  C     
13   C       132.5994    5.6855    6.6554  C     
14   C       136.5619    1.9728   11.3398  C     
15   O       134.3542    6.5055    7.8267  O     
16   O       137.4563    4.7527    6.7150  O     
17   C       127.8234    4.0578    4.3156  C     
18   O       135.7329    2.4663   12.2965  O     
19   N       128.7534    0.1609    2.9591  N     
20   N       127.0117   -1.5859    6.9408  N     
21   C       135.5522    2.8651    9.1977  C     
22   C       131.9978    4.6150    5.9401  C     
23   C       131.9615    6.9502    6.5701  C     
24   C       127.1116    4.1725    5.5280  C     
25   C       136.8133    2.7393   10.1059  C     
26   O       136.6447    2.6053    6.3598  O     
27   C       130.1974    6.0684    5.0993  C     
28   O       137.2969    0.8667   11.6257  O     
29   C       130.8335    4.8018    5.1707  C     
30   C       130.7964    7.1391    5.8080  C     
31   C       128.2408    5.2369    3.5087  C     
32   C       128.9536    6.3592    4.3189  C     
33   H       133.8346    3.5440    7.2807  H     
34   H       136.0073    4.9062    8.6850  H     
35   H       128.9738    0.9114    2.3814  H     
36   H       128.9319   -0.7467    2.6689  H     
37   H       126.6345   -1.4556    7.8306  H     
38   H       127.2464   -2.4763    6.6357  H     
39   H       134.6919    3.0450    9.8405  H     
40   H       135.3792    1.9210    8.6781  H     
41   H       132.4210    3.6787    5.9545  H     
42   H       132.3400    7.7611    7.0594  H     
43   H       126.8098    5.0772    5.8896  H     
44   H       137.1468    3.7423   10.3974  H     
45   H       137.6284    2.2681    9.5520  H     
46   H       130.4619    4.0004    4.6575  H     
47   H       130.3748    8.0771    5.7806  H     
48   H       128.8904    4.9202    2.6931  H     
49   H       127.3477    5.6582    3.0540  H     
50   H       128.2220    6.7816    5.0145  H     
51   H       129.1889    7.1548    3.6111  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    2    4 1
     4    2    6 2
     5    3    4 1
     6    3    5 1
     7    3    7 2
     8    4    9 2
     9    5   19 1
    10    6   20 1
    11    7   17 1
    12    8   10 am
    13    8   13 1
    14    8   15 2
    15    9   24 1
    16   10   12 1
    17   12   11 1
    18   11   16 2
    19   11   26 1
    20   12   21 1
    21   13   22 1
    22   13   23 2
    23   14   18 2
    24   14   25 1
    25   14   28 1
    26   17   24 2
    27   17   31 1
    28   21   25 1
    29   22   29 2
    30   23   30 1
    31   27   29 1
    32   27   30 2
    33   27   32 1
    34   31   32 1
    35   10   33 1
    36   12   34 1
    37   19   35 1
    38   19   36 1
    39   20   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   23   42 1
    45   24   43 1
    46   25   44 1
    47   25   45 1
    48   29   46 1
    49   30   47 1
    50   31   48 1
    51   31   49 1
    52   32   50 1
    53   32   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6752
  Crash		| -1.4348
  Polar		| 4.5939
  FragIndex	| 1
  FragRMSD	| 0.198

@<TRIPOS>MOLECULE
BindingDB_50028603
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.8605   -0.6940    5.0076  N     
2    N       126.8663    0.6868    6.6417  N     
3    C       127.7165    1.6533    4.6198  C     
4    C       127.0670    1.7880    5.8714  C     
5    C       128.1010    0.3699    4.1980  C     
6    C       127.2598   -0.5466    6.2194  C     
7    N       127.9366    2.7745    3.8937  N     
8    C       133.6432    5.3998    6.7091  C     
9    N       126.6712    3.0389    6.2347  N     
10   N       133.9987    4.2045    7.2164  N     
11   C       127.5689    3.9867    4.2869  C     
12   C       136.3110    3.7515    6.7940  C     
13   N       128.6775    6.1765    3.9601  N     
14   C       127.4675    8.0588    4.6218  C     
15   C       135.2474    3.7937    7.8267  C     
16   C       126.7900    8.5169    5.4999  C     
17   C       132.3946    5.5970    6.0736  C     
18   C       127.8675    5.0950    3.3924  C     
19   C       136.6570    3.0605   10.9928  C     
20   C       129.8626    5.9761    4.6639  C     
21   O       134.4416    6.3315    6.8638  O     
22   O       136.5159    2.6204    6.0740  O     
23   C       126.8921    4.1086    5.4765  C     
24   O       136.5492    1.8886   11.6181  O     
25   N       128.7036    0.2026    3.0072  N     
26   C       131.7876    4.5594    5.3283  C     
27   C       131.6792    6.8161    6.1361  C     
28   C       130.5752    4.7490    4.6332  C     
29   C       130.4544    6.9914    5.4681  C     
30   N       127.0720   -1.6254    6.9925  N     
31   C       135.5880    4.5567    9.1527  C     
32   C       135.4921    3.8195   10.5283  C     
33   C       128.2164    7.5172    3.6164  C     
34   O       137.2775    4.7068    6.7130  O     
35   O       137.8885    3.5074   10.5953  O     
36   H       133.3137    3.5107    7.1556  H     
37   H       135.1401    2.7528    8.0932  H     
38   H       126.2749    8.8577    6.1747  H     
39   H       128.3719    4.7396    2.4860  H     
40   H       126.8790    5.4341    3.0577  H     
41   H       126.5584    4.9903    5.7816  H     
42   H       128.8780    0.9737    2.4407  H     
43   H       128.9339   -0.6832    2.6931  H     
44   H       132.2520    3.6564    5.2325  H     
45   H       132.0478    7.5893    6.6870  H     
46   H       130.2368    3.9789    4.0534  H     
47   H       129.9873    7.8959    5.5915  H     
48   H       126.6958   -1.5309    7.8805  H     
49   H       127.3537   -2.4987    6.6809  H     
50   H       136.5992    5.0033    9.0852  H     
51   H       134.9040    5.4293    9.2171  H     
52   H       134.6840    3.0801   10.5046  H     
53   H       135.2558    4.5614   11.3085  H     
54   H       129.0650    8.1728    3.3950  H     
55   H       127.5881    7.5343    2.7134  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    2    4 2
     4    2    6 1
     5    3    4 1
     6    3    5 2
     7    3    7 1
     8    4    9 1
     9    5   25 1
    10    6   30 1
    11    7   11 2
    12    8   10 am
    13    8   17 1
    14    8   21 2
    15    9   23 2
    16   10   15 1
    17   11   18 1
    18   11   23 1
    19   12   15 1
    20   12   22 2
    21   12   34 1
    22   13   18 1
    23   13   20 1
    24   13   33 1
    25   14   16 3
    26   14   33 1
    27   15   31 1
    28   17   26 1
    29   17   27 2
    30   19   24 2
    31   19   32 1
    32   19   35 1
    33   20   28 1
    34   20   29 2
    35   26   28 2
    36   27   29 1
    37   31   32 1
    38   10   36 1
    39   15   37 1
    40   16   38 1
    41   18   39 1
    42   18   40 1
    43   23   41 1
    44   25   42 1
    45   25   43 1
    46   26   44 1
    47   27   45 1
    48   28   46 1
    49   29   47 1
    50   30   48 1
    51   30   49 1
    52   31   50 1
    53   31   51 1
    54   32   52 1
    55   32   53 1
    56   33   54 1
    57   33   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3628
  Crash		| -2.1252
  Polar		| 4.6059
  FragIndex	| 1
  FragRMSD	| 0.605

@<TRIPOS>MOLECULE
BindingDB_50028604
 74 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.8707   -0.6782    5.0358  N     
2    N       126.8549    0.7211    6.6336  N     
3    C       127.7051    1.6620    4.5940  C     
4    C       127.0560    1.8037    5.8428  C     
5    C       128.1067    0.3718    4.2055  C     
6    C       127.2606   -0.5138    6.2413  C     
7    N       127.8990    2.7824    3.8481  N     
8    C       133.4807    5.6921    6.7337  C     
9    N       126.6601    3.0491    6.2124  N     
10   N       134.0464    4.5044    6.9425  N     
11   C       127.5143    3.9939    4.2358  C     
12   C       136.3358    3.8658    6.6870  C     
13   N       128.4691    6.2481    4.0400  N     
14   C       135.2441    4.1354    7.6543  C     
15   C       132.2424    5.8163    6.0811  C     
16   C       127.7985    5.1328    3.3721  C     
17   C       136.3943    3.5431   10.7956  C     
18   C       129.6807    6.1006    4.7088  C     
19   O       134.0475    6.7047    7.1317  O     
20   O       137.2031    4.8203    6.2943  O     
21   C       126.8627    4.1160    5.4463  C     
22   O       135.2017    2.9092   10.7607  O     
23   N       128.7103    0.1635    3.0221  N     
24   C       131.6874    4.7647    5.3141  C     
25   C       131.4800    7.0067    6.1624  C     
26   C       130.4540    4.9079    4.6472  C     
27   C       130.2402    7.1374    5.5064  C     
28   N       127.0741   -1.5675    7.0490  N     
29   C       135.6657    5.0559    8.8476  C     
30   C       136.8034    4.5261    9.7701  C     
31   O       136.5609    2.6151    6.2257  O     
32   O       137.2028    3.3092   11.8550  O     
33   C       127.8465    7.5619    3.8457  C     
34   C       126.7732    7.9215    4.9225  C     
35   C       123.2994    8.0887   -0.3377  C     
36   C       124.5980    8.1393    0.5071  C     
37   C       124.5049    7.5607    1.9590  C     
38   C       125.2865    7.8479    4.4622  C     
39   C       124.9828    8.5326    3.0895  C     
40   C       122.5805    6.7217   -0.3133  C     
41   H       133.5565    3.7484    6.5892  H     
42   H       134.9984    3.1672    8.1100  H     
43   H       128.4206    4.8205    2.5278  H     
44   H       126.8391    5.4197    2.9375  H     
45   H       126.5604    5.0050    5.7762  H     
46   H       128.8811    0.9096    2.4252  H     
47   H       128.9362   -0.7356    2.7418  H     
48   H       132.1889    3.8847    5.1985  H     
49   H       131.8128    7.7964    6.7187  H     
50   H       130.1491    4.1188    4.0819  H     
51   H       129.7369    8.0138    5.6435  H     
52   H       126.6822   -1.4458    7.9284  H     
53   H       127.3712   -2.4486    6.7726  H     
54   H       135.9910    6.0222    8.4471  H     
55   H       134.7908    5.2497    9.4690  H     
56   H       137.2224    5.3848   10.3024  H     
57   H       137.6069    4.0890    9.1709  H     
58   H       128.6222    8.3351    3.8436  H     
59   H       127.4005    7.6551    2.8475  H     
60   H       126.8943    7.2631    5.7884  H     
61   H       126.9531    8.9429    5.2750  H     
62   H       122.6158    8.8653    0.0085  H     
63   H       123.5559    8.3151   -1.3759  H     
64   H       125.3779    7.5975   -0.0349  H     
65   H       124.9106    9.1843    0.5323  H     
66   H       123.4748    7.2708    2.1836  H     
67   H       125.0916    6.6380    1.9790  H     
68   H       124.9780    6.8005    4.4526  H     
69   H       124.6754    8.3386    5.2271  H     
70   H       125.8802    9.0696    2.7650  H     
71   H       124.2004    9.2902    3.2366  H     
72   H       123.2501    5.9308   -0.6623  H     
73   H       121.6993    6.7561   -0.9613  H     
74   H       122.2519    6.4928    0.7005  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    2    4 2
     4    2    6 1
     5    3    4 1
     6    3    5 2
     7    3    7 1
     8    4    9 1
     9    5   23 1
    10    6   28 1
    11    7   11 2
    12    8   10 am
    13    8   15 1
    14    8   19 2
    15    9   21 2
    16   10   14 1
    17   11   16 1
    18   11   21 1
    19   12   14 1
    20   12   20 2
    21   12   31 1
    22   13   16 1
    23   13   18 1
    24   13   33 1
    25   14   29 1
    26   15   24 1
    27   15   25 2
    28   17   22 2
    29   17   30 1
    30   17   32 1
    31   18   26 1
    32   18   27 2
    33   24   26 2
    34   25   27 1
    35   29   30 1
    36   33   34 1
    37   34   38 1
    38   35   36 1
    39   35   40 1
    40   36   37 1
    41   37   39 1
    42   38   39 1
    43   10   41 1
    44   14   42 1
    45   16   43 1
    46   16   44 1
    47   21   45 1
    48   23   46 1
    49   23   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   27   51 1
    54   28   52 1
    55   28   53 1
    56   29   54 1
    57   29   55 1
    58   30   56 1
    59   30   57 1
    60   33   58 1
    61   33   59 1
    62   34   60 1
    63   34   61 1
    64   35   62 1
    65   35   63 1
    66   36   64 1
    67   36   65 1
    68   37   66 1
    69   37   67 1
    70   38   68 1
    71   38   69 1
    72   39   70 1
    73   39   71 1
    74   40   72 1
    75   40   73 1
    76   40   74 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7970
  Crash		| -2.8788
  Polar		| 4.7026
  FragIndex	| 1
  FragRMSD	| 0.736

@<TRIPOS>MOLECULE
BindingDB_50326674
 38 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O       132.4191    6.9346    8.6921  O     
2    S       132.9980    6.1490    7.4452  S     
3    O       133.7093    4.8490    8.0442  O     
4    N       127.9111   -0.5471    4.9242  N     
5    C       127.3291   -0.4352    6.1523  C     
6    N       126.8886    0.7757    6.5798  N     
7    C       128.0696    0.5246    4.1035  C     
8    C       127.5818    1.7770    4.5115  C     
9    C       126.9932    1.8772    5.7883  C     
10   N       126.5325    3.0843    6.1967  N     
11   C       126.6213    4.1688    5.4352  C     
12   C       127.2204    4.1045    4.1849  C     
13   N       127.6604    2.9175    3.7733  N     
14   N       128.6801    0.3685    2.9169  N     
15   N       127.2204   -1.4997    6.9653  N     
16   C       127.6058    5.3184    3.4461  C     
17   N       128.9994    5.3191    3.2098  N     
18   C       129.8857    5.5016    4.1904  C     
19   C       130.7846    4.4537    4.5337  C     
20   C       131.7128    4.6441    5.5708  C     
21   C       131.8044    5.9045    6.2199  C     
22   C       130.9530    6.9667    5.8143  C     
23   C       129.9784    6.7532    4.8474  C     
24   N       134.2129    7.1166    6.8097  N     
25   H       126.2493    5.0212    5.7681  H     
26   H       128.9368   -0.5068    2.6074  H     
27   H       128.8099    1.1324    2.3315  H     
28   H       126.9469   -1.3654    7.8930  H     
29   H       127.5342   -2.3679    6.6705  H     
30   H       127.0260    5.3814    2.5395  H     
31   H       127.3429    6.2042    4.0291  H     
32   H       129.3758    4.8663    2.3792  H     
33   H       130.7158    3.5467    4.0434  H     
34   H       132.3342    3.8750    5.8204  H     
35   H       131.0590    7.9037    6.2115  H     
36   H       129.3868    7.5335    4.5284  H     
37   H       134.1828    8.0792    6.9715  H     
38   H       135.0306    6.7099    6.4663  H     
@<TRIPOS>BOND
     1   12   13 2
     2   13    8 1
     3    8    7 2
     4    7   14 1
     5    7    4 1
     6    5   15 1
     7    2    1 2
     8   12   16 1
     9    4    5 2
    10   16   17 1
    11    8    9 1
    12   17   18 1
    13    3    2 2
    14   18   19 2
    15    9   10 1
    16   19   20 1
    17    5    6 1
    18   20   21 2
    19   10   11 2
    20   21   22 1
    21    6    9 2
    22   22   23 2
    23   23   18 1
    24   21    2 1
    25   11   12 1
    26    2   24 am
    27   11   25 1
    28   14   26 1
    29   14   27 1
    30   15   28 1
    31   15   29 1
    32   16   30 1
    33   16   31 1
    34   17   32 1
    35   19   33 1
    36   20   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
    40   24   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8453
  Crash		| -0.8042
  Polar		| 1.3365
  FragIndex	| 1
  FragRMSD	| 0.468

@<TRIPOS>MOLECULE
BindingDB_50326675
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O       132.3678    6.7384    8.9596  O     
2    S       132.3746    7.7312    7.5891  S     
3    O       131.8568    9.2794    8.0200  O     
4    N       127.9084   -0.5843    4.9775  N     
5    C       127.2938   -0.4500    6.1812  C     
6    N       126.8683    0.7767    6.5876  N     
7    C       128.1309    0.4835    4.1565  C     
8    C       127.6977    1.7618    4.5580  C     
9    C       127.0431    1.8699    5.8058  C     
10   N       126.5943    3.0947    6.1819  N     
11   C       126.7585    4.1781    5.4300  C     
12   C       127.4180    4.0956    4.2171  C     
13   N       127.8530    2.9004    3.8285  N     
14   N       128.7409    0.2887    2.9767  N     
15   N       127.1256   -1.5163    6.9818  N     
16   C       127.6800    5.2648    3.3742  C     
17   N       129.0675    5.5135    3.2383  N     
18   C       129.7559    5.9891    4.2866  C     
19   C       129.9614    7.3729    4.3598  C     
20   C       130.7827    7.9079    5.3543  C     
21   C       131.3420    7.0741    6.3476  C     
22   C       131.1035    5.6772    6.3015  C     
23   C       130.3355    5.1297    5.2549  C     
24   O       133.9586    7.8161    7.0032  O     
25   H       126.3876    5.0380    5.7533  H     
26   H       128.9496   -0.6125    2.6802  H     
27   H       128.9176    1.0373    2.3933  H     
28   H       127.4363   -2.3922    6.6899  H     
29   H       126.7741   -1.4064    7.8777  H     
30   H       127.2274    5.1002    2.4066  H     
31   H       127.2041    6.1683    3.7895  H     
32   H       129.5843    4.8796    2.6557  H     
33   H       129.5865    7.9806    3.6200  H     
34   H       130.9988    8.9063    5.3284  H     
35   H       131.5093    5.0539    6.9915  H     
36   H       130.1835    4.1198    5.1935  H     
@<TRIPOS>BOND
     1   12   13 2
     2   13    8 1
     3    8    7 2
     4    7   14 1
     5    7    4 1
     6    5   15 1
     7    2    1 2
     8   12   16 1
     9    4    5 2
    10   16   17 1
    11    8    9 1
    12   17   18 1
    13    3    2 2
    14   18   19 2
    15    9   10 1
    16   19   20 1
    17    5    6 1
    18   20   21 2
    19   10   11 2
    20   21   22 1
    21    6    9 2
    22   22   23 2
    23   23   18 1
    24   21    2 1
    25   11   12 1
    26    2   24 1
    27   11   25 1
    28   14   26 1
    29   14   27 1
    30   15   28 1
    31   15   29 1
    32   16   30 1
    33   16   31 1
    34   17   32 1
    35   19   33 1
    36   20   34 1
    37   22   35 1
    38   23   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9551
  Crash		| -0.9453
  Polar		| 1.2369
  FragIndex	| 1
  FragRMSD	| 0.678

@<TRIPOS>MOLECULE
BindingDB_50326678
 58 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       126.7685    0.6733    6.5886  N     
2    C       127.2702   -0.5303    6.2114  C     
3    N       127.9606   -0.6357    5.0453  N     
4    C       128.2090    0.4452    4.2579  C     
5    C       127.7519    1.7156    4.6575  C     
6    N       127.9774    2.8763    3.9817  N     
7    C       127.4858    4.0527    4.3703  C     
8    C       126.6452    4.0777    5.4603  C     
9    N       126.4366    2.9780    6.1778  N     
10   C       126.9774    1.7815    5.8388  C     
11   C       127.7423    5.2436    3.5655  C     
12   C       130.8748    9.0016    8.0026  C     
13   C       130.4882    8.1770    6.9286  C     
14   C       130.6765    8.5569    5.5714  C     
15   C       130.2300    7.7449    4.5098  C     
16   C       129.5307    6.5412    4.7514  C     
17   C       129.3773    6.1403    6.0976  C     
18   C       129.8655    6.9250    7.1570  C     
19   O       130.5751    8.6753    9.1492  O     
20   C       131.9577   11.0582    8.8667  C     
21   C       130.8442   12.0628    9.2638  C     
22   C       130.4058   12.9078    8.1170  C     
23   C       131.0081   14.1684    7.8841  C     
24   C       130.6121   14.9614    6.7925  C     
25   C       129.6085   14.5125    5.9121  C     
26   C       129.0199   13.2481    6.1229  C     
27   C       129.4096   12.4584    7.2206  C     
28   S       129.1058   15.5249    4.5882  S     
29   O       127.6332   15.1666    4.1038  O     
30   O       129.0242   17.0520    5.0300  O     
31   N       129.0227    5.8859    3.6753  N     
32   N       131.5458   10.1397    7.8446  N     
33   N       130.1176   15.4449    3.2462  N     
34   N       128.8396    0.2763    3.0851  N     
35   N       127.0998   -1.6015    7.0022  N     
36   H       126.1926    4.9135    5.7418  H     
37   H       127.6082    4.9794    2.5180  H     
38   H       126.9902    6.0059    3.7724  H     
39   H       131.1253    9.4409    5.3282  H     
40   H       130.3518    8.0810    3.5516  H     
41   H       128.9474    5.2426    6.3258  H     
42   H       129.7514    6.5587    8.1057  H     
43   H       132.2980   10.5146    9.7483  H     
44   H       132.8126   11.6191    8.4817  H     
45   H       129.9877   11.5259    9.6815  H     
46   H       131.2293   12.6976   10.0674  H     
47   H       131.7394   14.5148    8.5092  H     
48   H       131.0618   15.8687    6.6498  H     
49   H       128.3009   12.8963    5.4879  H     
50   H       128.9617   11.5496    7.3598  H     
51   H       129.4251    6.1219    2.8233  H     
52   H       131.7890   10.3928    6.9442  H     
53   H       129.8880   14.8730    2.4967  H     
54   H       130.9630   15.9213    3.2502  H     
55   H       128.9877    1.0352    2.4986  H     
56   H       129.0673   -0.6144    2.7800  H     
57   H       127.4766   -2.4570    6.7438  H     
58   H       126.6652   -1.5066    7.8671  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    3    4 1
     4    4    5 2
     5    5    6 1
     6    6    7 2
     7    7    8 1
     8    8    9 2
     9    9   10 1
    10    1   10 2
    11    5   10 1
    12    7   11 1
    13   12   13 1
    14   13   14 1
    15   14   15 2
    16   15   16 1
    17   16   17 2
    18   17   18 1
    19   13   18 2
    20   12   19 2
    21   20   21 1
    22   21   22 1
    23   22   23 1
    24   23   24 2
    25   24   25 1
    26   25   26 2
    27   26   27 1
    28   22   27 2
    29   28   29 2
    30   28   30 2
    31   25   28 1
    32   11   31 1
    33   16   31 1
    34   12   32 am
    35   20   32 1
    36   28   33 am
    37    4   34 1
    38    2   35 1
    39    8   36 1
    40   11   37 1
    41   11   38 1
    42   14   39 1
    43   15   40 1
    44   17   41 1
    45   18   42 1
    46   20   43 1
    47   20   44 1
    48   21   45 1
    49   21   46 1
    50   23   47 1
    51   24   48 1
    52   26   49 1
    53   27   50 1
    54   31   51 1
    55   32   52 1
    56   33   53 1
    57   33   54 1
    58   34   55 1
    59   34   56 1
    60   35   57 1
    61   35   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1776
  Crash		| -2.1866
  Polar		| 1.5770
  FragIndex	| 1
  FragRMSD	| 0.854

@<TRIPOS>MOLECULE
BindingDB_50326679
 56 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       126.8359    0.8167    6.6120  N     
2    C       127.2893   -0.3916    6.1776  C     
3    N       127.9194   -0.4860    4.9759  N     
4    C       128.0911    0.5968    4.1673  C     
5    C       127.5897    1.8474    4.5770  C     
6    N       127.7120    3.0044    3.8651  N     
7    C       127.2782    4.1869    4.2958  C     
8    C       126.6212    4.2393    5.5125  C     
9    N       126.4961    3.1431    6.2354  N     
10   C       126.9676    1.9283    5.8438  C     
11   C       127.6570    5.4016    3.5377  C     
12   C       133.0032    5.6221    7.2146  C     
13   C       132.0047    5.5697    6.2287  C     
14   C       131.7497    4.3842    5.4758  C     
15   C       130.8132    4.3378    4.4531  C     
16   C       129.9793    5.4561    4.2114  C     
17   C       130.1636    6.6269    4.9771  C     
18   C       131.1782    6.6969    5.9306  C     
19   O       132.8896    6.4227    8.1519  O     
20   C       135.1255    4.7452    8.1559  C     
21   C       135.5765    3.2558    8.1798  C     
22   C       136.4000    2.8955    9.3701  C     
23   C       137.8111    2.7817    9.3155  C     
24   C       138.5387    2.4423   10.4738  C     
25   C       137.8783    2.1901   11.6947  C     
26   C       136.4702    2.2932   11.7471  C     
27   C       135.7415    2.6383   10.5972  C     
28   S       138.8205    1.7952   13.1007  S     
29   O       140.1410    2.8506   13.1633  O     
30   O       137.9359    1.8778   14.5512  O     
31   N       129.0474    5.3599    3.2596  N     
32   N       134.1251    4.9054    7.1455  N     
33   N       128.7486    0.4326    3.0011  N     
34   N       127.1596   -1.4714    6.9627  N     
35   O       139.4302    0.2308   12.9110  O     
36   H       126.2506    5.0852    5.8427  H     
37   H       127.4186    6.3314    4.0695  H     
38   H       127.0983    5.4041    2.6080  H     
39   H       132.2829    3.5427    5.6548  H     
40   H       130.7078    3.5011    3.8762  H     
41   H       129.6516    7.4818    4.7218  H     
42   H       131.3632    7.6007    6.3856  H     
43   H       134.7691    5.0615    9.1324  H     
44   H       135.9973    5.3671    7.8955  H     
45   H       134.7011    2.5981    8.1880  H     
46   H       136.1184    3.0582    7.2474  H     
47   H       138.3179    2.9707    8.4519  H     
48   H       139.5610    2.3991   10.4193  H     
49   H       135.9594    2.1276   12.6097  H     
50   H       134.7277    2.7038   10.6517  H     
51   H       129.3161    4.8339    2.4364  H     
52   H       134.2872    4.4379    6.3200  H     
53   H       129.0665   -0.4455    2.7411  H     
54   H       128.8990    1.1895    2.4138  H     
55   H       127.4991   -2.3288    6.6697  H     
56   H       126.7944   -1.3813    7.8631  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    3    4 1
     4    4    5 2
     5    5    6 1
     6    6    7 2
     7    7    8 1
     8    8    9 2
     9    9   10 1
    10    1   10 2
    11    5   10 1
    12    7   11 1
    13   12   13 1
    14   13   14 1
    15   14   15 2
    16   15   16 1
    17   16   17 2
    18   17   18 1
    19   13   18 2
    20   12   19 2
    21   20   21 1
    22   21   22 1
    23   22   23 1
    24   23   24 2
    25   24   25 1
    26   25   26 2
    27   26   27 1
    28   22   27 2
    29   28   29 2
    30   28   30 2
    31   25   28 1
    32   11   31 1
    33   16   31 1
    34   12   32 am
    35   20   32 1
    36   28   35 1
    37    4   33 1
    38    2   34 1
    39    8   36 1
    40   11   37 1
    41   11   38 1
    42   14   39 1
    43   15   40 1
    44   17   41 1
    45   18   42 1
    46   20   43 1
    47   20   44 1
    48   21   45 1
    49   21   46 1
    50   23   47 1
    51   24   48 1
    52   26   49 1
    53   27   50 1
    54   31   51 1
    55   32   52 1
    56   33   53 1
    57   33   54 1
    58   34   55 1
    59   34   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.3674
  Crash		| -1.6658
  Polar		| 2.6157
  FragIndex	| 1
  FragRMSD	| 0.597

@<TRIPOS>MOLECULE
BindingDB_50326680
 61 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       126.9453    0.7859    6.5976  N     
2    C       127.2939   -0.4719    6.2128  C     
3    N       127.8703   -0.6694    4.9975  N     
4    C       128.1427    0.3592    4.1535  C     
5    C       127.8005    1.6651    4.5382  C     
6    N       128.0419    2.7624    3.7753  N     
7    C       127.7039    3.9958    4.1306  C     
8    C       127.0464    4.1681    5.3303  C     
9    N       126.8136    3.1266    6.1224  N     
10   C       127.1733    1.8558    5.7896  C     
11   C       128.0522    5.0869    3.2257  C     
12   C       133.3482    6.0444    7.0565  C     
13   C       132.2033    6.1054    6.2415  C     
14   C       131.7384    4.9883    5.5070  C     
15   C       130.5806    5.0574    4.7140  C     
16   C       129.7905    6.2370    4.6045  C     
17   C       130.2939    7.3623    5.3136  C     
18   C       131.4507    7.2991    6.1138  C     
19   O       133.7447    7.0581    7.6237  O     
20   C       135.1177    4.7147    8.1508  C     
21   C       135.5711    3.2303    8.1361  C     
22   C       136.3406    2.8354    9.3472  C     
23   C       137.7494    2.7339    9.3359  C     
24   C       138.4456    2.3226   10.4878  C     
25   C       137.7445    1.9994   11.6686  C     
26   C       136.3374    2.0817   11.6808  C     
27   C       135.6454    2.5037   10.5327  C     
28   S       138.6116    1.5121   13.0959  S     
29   O       139.7211    2.6148   13.3882  O     
30   O       139.4301    0.1674   12.8762  O     
31   N       128.6116    6.2746    3.8677  N     
32   N       134.0292    4.9152    7.2432  N     
33   N       137.6879    1.3990   14.4951  N     
34   N       128.7226    0.1272    2.9658  N     
35   N       127.0836   -1.5245    7.0202  N     
36   C       127.8827    7.5202    3.6881  C     
37   H       126.7481    5.0670    5.6222  H     
38   H       128.7786    4.7492    2.4783  H     
39   H       127.1445    5.2907    2.6534  H     
40   H       132.2376    4.0983    5.5274  H     
41   H       130.3346    4.2113    4.2030  H     
42   H       129.8087    8.2569    5.2867  H     
43   H       131.7353    8.1483    6.6091  H     
44   H       134.7932    5.0082    9.1524  H     
45   H       135.9601    5.3502    7.8626  H     
46   H       134.6993    2.5726    8.0724  H     
47   H       136.1588    3.0571    7.2281  H     
48   H       138.2794    2.9623    8.4914  H     
49   H       139.4658    2.2591   10.4602  H     
50   H       135.8046    1.8313   12.5172  H     
51   H       134.6238    2.5506   10.5611  H     
52   H       133.7290    4.1294    6.7627  H     
53   H       136.9834    0.7363   14.5491  H     
54   H       137.7235    2.1122   15.1504  H     
55   H       128.9181    0.8678    2.3698  H     
56   H       128.9139   -0.7766    2.6862  H     
57   H       126.7334   -1.3979    7.9187  H     
58   H       127.3387   -2.4156    6.7288  H     
59   H       127.0009    7.4437    3.0492  H     
60   H       128.5356    8.2637    3.2282  H     
61   H       127.5396    7.8895    4.6544  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    3    4 1
     4    4    5 2
     5    5    6 1
     6    6    7 2
     7    7    8 1
     8    8    9 2
     9    9   10 1
    10    1   10 2
    11    5   10 1
    12    7   11 1
    13   12   13 1
    14   13   14 1
    15   14   15 2
    16   15   16 1
    17   16   17 2
    18   17   18 1
    19   13   18 2
    20   12   19 2
    21   20   21 1
    22   21   22 1
    23   22   23 1
    24   23   24 2
    25   24   25 1
    26   25   26 2
    27   26   27 1
    28   22   27 2
    29   28   29 2
    30   28   30 2
    31   25   28 1
    32   11   31 1
    33   16   31 1
    34   12   32 am
    35   20   32 1
    36   28   33 am
    37    4   34 1
    38    2   35 1
    39   31   36 1
    40    8   37 1
    41   11   38 1
    42   11   39 1
    43   14   40 1
    44   15   41 1
    45   17   42 1
    46   18   43 1
    47   20   44 1
    48   20   45 1
    49   21   46 1
    50   21   47 1
    51   23   48 1
    52   24   49 1
    53   26   50 1
    54   27   51 1
    55   32   52 1
    56   33   53 1
    57   33   54 1
    58   34   55 1
    59   34   56 1
    60   35   57 1
    61   35   58 1
    62   36   59 1
    63   36   60 1
    64   36   61 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1916
  Crash		| -2.5463
  Polar		| 3.6186
  FragIndex	| 1
  FragRMSD	| 0.340