@<TRIPOS>MOLECULE
BindingDB_14361
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.0174    1.6339   -9.6713  C     
2    N         4.3986    3.7477   -6.6063  N     
3    C         4.3084    2.8830   -5.6298  C     
4    C         1.5649    1.8579   -7.7990  C     
5    C         1.2389    2.0178   -9.1624  C     
6    C         2.9718    2.0988   -7.3539  C     
7    O        -0.2879    1.6765  -11.0219  O     
8    C         3.2922    1.8955   -5.8519  C     
9    C        -1.0385    1.2769   -8.7701  C     
10   C         3.4932    3.5158   -7.6675  C     
11   O         4.9519    2.9859   -4.5951  O     
12   C         0.5388    1.4641   -6.9105  C     
13   C        -0.7584    1.1819   -7.3891  C     
14   C         0.7800    1.3676  -11.9501  C     
15   O        -2.2994    1.0106   -9.2356  O     
16   C        -3.0834    2.1928   -9.4665  C     
17   C         0.7742   -0.0888  -12.4390  C     
18   C         0.5858    2.1933  -13.2359  C     
19   C         1.2149    1.3688  -14.3802  C     
20   C         1.4486   -0.0579  -13.8236  C     
21   H         4.9979    4.5067   -6.6043  H     
22   H         1.9318    2.3977   -9.8183  H     
23   H         3.6384    1.4082   -7.8871  H     
24   H         3.6677    0.8855   -5.6556  H     
25   H         2.4425    2.0993   -5.1997  H     
26   H         2.6994    4.2745   -7.6591  H     
27   H         4.0241    3.5455   -8.6297  H     
28   H         0.7233    1.3855   -5.9036  H     
29   H        -1.5012    0.9098   -6.7398  H     
30   H         1.7859    1.5692  -11.5449  H     
31   H        -3.2934    2.7151   -8.5340  H     
32   H        -4.0314    1.8932   -9.9065  H     
33   H        -2.5883    2.8788  -10.1593  H     
34   H         1.3347   -0.7160  -11.7479  H     
35   H        -0.2468   -0.4725  -12.5165  H     
36   H        -0.4791    2.3372  -13.4266  H     
37   H         1.0483    3.1833  -13.1385  H     
38   H         0.5384    1.3363  -15.2433  H     
39   H         2.1677    1.8150  -14.6820  H     
40   H         2.5233   -0.2464  -13.7141  H     
41   H         1.0180   -0.8203  -14.4850  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    7 1
     3    1    9 1
     4    2    3 1
     5    2   10 1
     6    3    8 1
     7    3   11 2
     8    4    5 1
     9    4    6 1
    10    4   12 2
    11    6    8 1
    12    6   10 1
    13    7   14 1
    14    9   13 2
    15    9   15 1
    16   12   13 1
    17   14   17 1
    18   14   18 1
    19   15   16 1
    20   17   20 1
    21   18   19 1
    22   19   20 1
    23    2   21 1
    24    5   22 1
    25    6   23 1
    26    8   24 1
    27    8   25 1
    28   10   26 1
    29   10   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   16   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   17   35 1
    38   18   36 1
    39   18   37 1
    40   19   38 1
    41   19   39 1
    42   20   40 1
    43   20   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2333
  Crash		| -1.2638
  Polar		| 1.2339
  FragIndex	| 1
  FragRMSD	| 1.294

@<TRIPOS>MOLECULE
BindingDB_14771
 41 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.9406    1.6884  -11.7234  C     
2    C         0.6205    2.2869  -13.1059  C     
3    C         0.9556    1.1902  -14.1306  C     
4    C         0.8578   -0.1527  -13.3767  C     
5    C         0.6676    0.1809  -11.8814  C     
6    O         0.1020    2.2985  -10.7208  O     
7    C         0.2262    1.8317   -9.4361  C     
8    C         1.4678    1.8837   -8.7751  C     
9    C         1.6019    1.5079   -7.4169  C     
10   C         0.4383    1.0983   -6.7244  C     
11   C        -0.8062    1.0382   -7.3741  C     
12   C        -0.9252    1.4100   -8.7301  C     
13   O        -2.1300    1.2911   -9.3682  O     
14   C        -2.9400    2.4797   -9.3602  C     
15   C         2.8451    1.6039   -6.7987  C     
16   C         2.9401    2.0343   -5.4201  C     
17   N         3.9523    1.4912   -7.4599  N     
18   O         4.2411    0.9868   -8.6035  O     
19   C         4.3127   -0.3401   -8.8849  C     
20   O         4.2132   -1.2844   -7.9219  O     
21   N         4.6079   -0.7298  -10.1355  N     
22   H         2.0041    1.8428  -11.5132  H     
23   H        -0.4372    2.5375  -13.1710  H     
24   H         1.2096    3.1902  -13.2849  H     
25   H         0.2614    1.2250  -14.9760  H     
26   H         1.9723    1.3355  -14.5094  H     
27   H         0.0111   -0.7442  -13.7458  H     
28   H         1.7771   -0.7309  -13.5285  H     
29   H         1.3551   -0.4047  -11.2579  H     
30   H        -0.3591   -0.0487  -11.5836  H     
31   H         2.2871    2.2135   -9.2951  H     
32   H         0.4961    0.8311   -5.7389  H     
33   H        -1.6422    0.7203   -6.8663  H     
34   H        -3.2271    2.7696   -8.3451  H     
35   H        -3.8485    2.2533   -9.9216  H     
36   H        -2.4321    3.3178   -9.8471  H     
37   H         2.5457    3.0516   -5.3315  H     
38   H         3.9725    2.0332   -5.0475  H     
39   H         2.3564    1.3686   -4.7785  H     
40   H         4.7679   -1.6706  -10.3240  H     
41   H         4.7122   -0.0637  -10.8368  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    6 1
     4    2    3 1
     5    3    4 1
     6    4    5 1
     7    6    7 1
     8    7    8 1
     9    7   12 2
    10    8    9 2
    11    9   10 1
    12    9   15 1
    13   10   11 2
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   15   16 1
    18   15   17 2
    19   17   18 1
    20   18   19 1
    21   19   20 2
    22   19   21 am
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    3   26 1
    28    4   27 1
    29    4   28 1
    30    5   29 1
    31    5   30 1
    32    8   31 1
    33   10   32 1
    34   11   33 1
    35   14   34 1
    36   14   35 1
    37   14   36 1
    38   16   37 1
    39   16   38 1
    40   16   39 1
    41   21   40 1
    42   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2616
  Crash		| -1.0481
  Polar		| 0.0011
  FragIndex	| 1
  FragRMSD	| 0.537

@<TRIPOS>MOLECULE
BindingDB_14772
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.0003    1.4109   -9.8949  C     
2    C         1.3215    1.6635   -9.4711  C     
3    C         1.6806    1.6970   -8.1032  C     
4    C         0.6548    1.4673   -7.1535  C     
5    C        -0.6835    1.3075   -7.5594  C     
6    C        -1.0257    1.3121   -8.9256  C     
7    O        -2.3273    1.1267   -9.3086  O     
8    C        -3.0895    2.3457   -9.3860  C     
9    O        -0.3238    1.3216  -11.2292  O     
10   C         0.3668    0.3133  -12.0098  C     
11   C         0.8610    0.9041  -13.3523  C     
12   C         1.6586    2.2197  -13.2077  C     
13   C         3.1222    1.8755   -7.7001  C     
14   C         3.3570    2.7682   -6.4289  C     
15   C         4.4892    3.6764   -8.1753  C     
16   C         3.8076    0.4842   -7.6107  C     
17   O         3.8663    2.6069   -8.6896  O     
18   O         5.2346    4.5495   -8.8936  O     
19   N         4.2371    3.7820   -6.8733  N     
20   H         2.0403    1.7898  -10.1813  H     
21   H         0.8757    1.4137   -6.1536  H     
22   H        -1.4133    1.1850   -6.8519  H     
23   H        -3.1378    2.8555   -8.4210  H     
24   H        -4.1093    2.0928   -9.6807  H     
25   H        -2.6837    3.0311  -10.1346  H     
26   H         1.2076   -0.1433  -11.4812  H     
27   H        -0.3335   -0.4869  -12.2366  H     
28   H         1.4884    0.1678  -13.8644  H     
29   H        -0.0041    1.1029  -13.9905  H     
30   H         1.0336    2.9956  -12.7627  H     
31   H         1.9797    2.5612  -14.1943  H     
32   H         2.5423    2.0654  -12.5864  H     
33   H         2.4412    3.2450   -6.0723  H     
34   H         3.8130    2.2124   -5.6009  H     
35   H         3.3418   -0.1218   -6.8350  H     
36   H         4.8704    0.5939   -7.3772  H     
37   H         3.7178   -0.0425   -8.5651  H     
38   H         4.5425    4.5230   -6.3250  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    3   13 1
     7    4    5 2
     8    5    6 1
     9    6    7 1
    10    7    8 1
    11    9   10 1
    12   10   11 1
    13   11   12 1
    14   13   14 1
    15   13   16 1
    16   13   17 1
    17   14   19 1
    18   15   17 1
    19   15   18 2
    20   15   19 1
    21    2   20 1
    22    4   21 1
    23    5   22 1
    24    8   23 1
    25    8   24 1
    26    8   25 1
    27   10   26 1
    28   10   27 1
    29   11   28 1
    30   11   29 1
    31   12   30 1
    32   12   31 1
    33   12   32 1
    34   14   33 1
    35   14   34 1
    36   16   35 1
    37   16   36 1
    38   16   37 1
    39   19   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5925
  Crash		| -1.0465
  Polar		| 1.6165
  FragIndex	| 1
  FragRMSD	| 1.290

@<TRIPOS>MOLECULE
BindingDB_14773
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.3229    2.1417   -9.4130  C     
2    C         1.5888    2.2828   -8.8140  C     
3    C         1.8970    1.6907   -7.5636  C     
4    C         0.7771    1.2366   -6.8036  C     
5    C        -0.5254    1.2082   -7.3407  C     
6    C        -0.7548    1.6355   -8.6606  C     
7    O        -1.9781    1.4521   -9.2436  O     
8    C        -2.7757    2.6448   -9.3176  C     
9    O         0.1458    2.4921  -10.7295  O     
10   C         0.9428    1.7513  -11.6922  C     
11   C         0.5954    0.2555  -11.7668  C     
12   C         0.7698   -0.1560  -13.2470  C     
13   C         1.0517    1.1392  -14.0362  C     
14   C         0.6190    2.2806  -13.1024  C     
15   C         4.4919    2.2519   -7.7846  C     
16   C         4.7898    3.6163   -7.1026  C     
17   C         5.0203    3.4368   -5.5777  C     
18   C         3.7557    2.7807   -4.9486  C     
19   C         3.4808    1.3809   -5.5627  C     
20   C         3.3279    1.3892   -7.1313  C     
21   C         3.6037    0.1119   -7.6125  C     
22   N         3.8705   -0.9243   -8.0358  N     
23   C         5.3960    4.7220   -4.9416  C     
24   O         4.8060    5.1125   -3.7867  O     
25   O         6.3824    5.4949   -5.4449  O     
26   H         2.2958    2.7210   -9.4055  H     
27   H         0.9210    0.8300   -5.8802  H     
28   H        -1.2953    0.8164   -6.7863  H     
29   H        -3.0038    3.0301   -8.3214  H     
30   H        -3.7151    2.3969   -9.8128  H     
31   H        -2.2807    3.4217   -9.9038  H     
32   H         2.0373    1.8312  -11.5243  H     
33   H         1.2654   -0.3099  -11.1147  H     
34   H        -0.4339    0.0854  -11.4434  H     
35   H         1.5996   -0.8599  -13.3613  H     
36   H        -0.1446   -0.6325  -13.6101  H     
37   H         2.1220    1.2248  -14.2453  H     
38   H         0.5022    1.1662  -14.9802  H     
39   H        -0.4584    2.4510  -13.1986  H     
40   H         1.1551    3.2106  -13.3151  H     
41   H         4.2899    2.4275   -8.8479  H     
42   H         5.4534    1.7125   -7.7428  H     
43   H         5.6933    4.0389   -7.5591  H     
44   H         3.9717    4.3150   -7.2782  H     
45   H         5.8628    2.7487   -5.4376  H     
46   H         3.9184    2.6433   -3.8746  H     
47   H         2.8741    3.4202   -5.0827  H     
48   H         4.3195    0.7361   -5.2667  H     
49   H         2.5857    0.9634   -5.0801  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    3   20 1
     7    4    5 2
     8    5    6 1
     9    6    7 1
    10    7    8 1
    11    9   10 1
    12   10   11 1
    13   10   14 1
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   17   23 1
    22   18   19 1
    23   19   20 1
    24   20   21 1
    25   21   22 3
    26   23   24 2
    27   23   25 1
    28    2   26 1
    29    4   27 1
    30    5   28 1
    31    8   29 1
    32    8   30 1
    33    8   31 1
    34   10   32 1
    35   11   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   13   37 1
    40   13   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   16   44 1
    47   17   45 1
    48   18   46 1
    49   18   47 1
    50   19   48 1
    51   19   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0771
  Crash		| -3.2980
  Polar		| 2.3825
  FragIndex	| 1
  FragRMSD	| 0.708