@<TRIPOS>MOLECULE
BindingDB_12013
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.6171    8.3284   13.2997  C     
2    C         0.3432    8.9763   14.0946  C     
3    C        -0.0174    9.5189   15.3413  C     
4    C        -1.3441    9.4200   15.7873  C     
5    C        -2.3091    8.7684   14.9955  C     
6    C        -1.9619    8.2085   13.7422  C     
7    C        -2.9977    7.5545   12.9051  C     
8    N        -3.4325    6.3405   13.5338  N     
9    C        -4.6737    6.0124   13.9000  C     
10   O        -5.5675    6.8051   13.6372  O     
11   C        -4.9780    4.8360   14.5922  C     
12   C        -6.3264    4.5283   14.9330  C     
13   C        -3.9785    3.9201   15.0171  C     
14   C        -4.3092    2.7368   15.7092  C     
15   C        -5.6550    2.4511   16.0224  C     
16   C        -6.6550    3.3608   15.6406  C     
17   S        -6.0597    1.0010   16.9064  S     
18   O        -5.8140   -0.2398   15.9512  O     
19   O        -5.1485    0.8693   18.2026  O     
20   N        -7.6714    0.8712   17.3733  N     
21   H        -0.3360    7.9414   12.3981  H     
22   H         1.3068    9.0538   13.7660  H     
23   H         0.6852    9.9894   15.9184  H     
24   H        -1.6100    9.8202   16.6924  H     
25   H        -3.2723    8.7089   15.3405  H     
26   H        -3.8030    8.2772   12.7525  H     
27   H        -2.6135    7.2857   11.9169  H     
28   H        -2.7379    5.6919   13.7216  H     
29   H        -7.0925    5.1490   14.6622  H     
30   H        -2.9886    4.0920   14.8307  H     
31   H        -3.5671    2.0913   15.9896  H     
32   H        -7.6395    3.1845   15.8670  H     
33   H        -8.0160    0.0069   17.6603  H     
34   H        -8.2697    1.6351   17.2922  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    4    5 1
     6    5    6 2
     7    6    7 1
     8    7    8 1
     9    8    9 am
    10    9   10 2
    11    9   11 1
    12   11   12 1
    13   11   13 2
    14   12   16 2
    15   13   14 1
    16   14   15 2
    17   15   16 1
    18   15   17 1
    19   17   18 2
    20   17   19 2
    21   17   20 am
    22    1   21 1
    23    2   22 1
    24    3   23 1
    25    4   24 1
    26    5   25 1
    27    7   26 1
    28    7   27 1
    29    8   28 1
    30   12   29 1
    31   13   30 1
    32   14   31 1
    33   16   32 1
    34   20   33 1
    35   20   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8316
  Crash		| -1.2858
  Polar		| 2.3178
  FragIndex	| 1
  FragRMSD	| 1.016

@<TRIPOS>MOLECULE
BindingDB_12417
 54 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -6.3810    4.5297   14.9507  C     
2    C        -6.6611    3.3722   15.6911  C     
3    C        -5.6326    2.4771   16.0345  C     
4    C        -4.3139    2.7711   15.6332  C     
5    C        -4.0335    3.9472   14.9057  C     
6    N        -7.5941    0.9036   17.4879  N     
7    S        -6.0231    1.0279   16.9142  S     
8    O        -5.7917   -0.2663   16.0254  O     
9    O        -5.0713    0.8320   18.1722  O     
10   C        -5.0605    4.8615   14.5450  C     
11   C        -4.8146    6.0469   13.8175  C     
12   O        -5.7682    6.7322   13.4603  O     
13   N        -3.5930    6.4754   13.5007  N     
14   C        -3.2444    7.6913   12.8093  C     
15   C        -2.2312    8.5055   13.6396  C     
16   O        -2.7051    8.5560   15.0020  O     
17   C        -1.7217    8.6771   16.0436  C     
18   C        -0.9182   10.0108   16.0080  C     
19   O         0.4819    9.7213   15.8138  O     
20   C         1.4112   10.8000   16.0676  C     
21   C         2.0548   11.2815   14.7378  C     
22   N         2.2822   10.1956   13.7252  N     
23   C         2.1818   10.6719   12.3019  C     
24   C         3.4702    9.3066   13.9629  C     
25   O         3.0137   12.9515   11.9679  O     
26   C         3.2224    7.9163   13.5330  C     
27   O         2.2772    7.6089   12.6109  O     
28   O         3.8528    6.8932   14.1533  O     
29   C         3.2332   11.6231   11.8767  C     
30   O         4.2236   11.2039   11.0578  O     
31   H        -7.1673    5.1396   14.7129  H     
32   H        -7.6249    3.1887   15.9708  H     
33   H        -3.5552    2.1279   15.8646  H     
34   H        -3.0601    4.1144   14.6357  H     
35   H        -7.7803    1.0448   18.4285  H     
36   H        -8.2968    0.5966   16.8952  H     
37   H        -2.8394    5.9380   13.7946  H     
38   H        -2.7923    7.4215   11.8502  H     
39   H        -4.1194    8.3217   12.5938  H     
40   H        -1.2426    8.0315   13.5473  H     
41   H        -2.1641    9.5269   13.2447  H     
42   H        -2.2859    8.6368   16.9788  H     
43   H        -1.0434    7.8157   16.0485  H     
44   H        -1.2772   10.6353   15.1787  H     
45   H        -1.1074   10.5552   16.9446  H     
46   H         0.9548   11.6720   16.5676  H     
47   H         2.1864   10.4232   16.7356  H     
48   H         1.3571   12.0151   14.3144  H     
49   H         2.9911   11.8057   14.9566  H     
50   H         1.4691    9.5863   13.8415  H     
51   H         2.1911    9.8088   11.6310  H     
52   H         1.2080   11.1504   12.1586  H     
53   H         4.3578    9.6762   13.4383  H     
54   H         3.7326    9.2630   15.0206  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1   10 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5   10 2
     8    6    7 am
     9    7    8 2
    10    7    9 2
    11   10   11 1
    12   11   12 2
    13   11   13 am
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 1
    21   20   21 1
    22   21   22 1
    23   22   23 1
    24   22   24 1
    25   23   29 1
    26   24   26 1
    27   25   29 2
    28   26   27 2
    29   26   28 1
    30   29   30 1
    31    1   31 1
    32    2   32 1
    33    4   33 1
    34    5   34 1
    35    6   35 1
    36    6   36 1
    37   13   37 1
    38   14   38 1
    39   14   39 1
    40   15   40 1
    41   15   41 1
    42   17   42 1
    43   17   43 1
    44   18   44 1
    45   18   45 1
    46   20   46 1
    47   20   47 1
    48   21   48 1
    49   21   49 1
    50   22   50 1
    51   23   51 1
    52   23   52 1
    53   24   53 1
    54   24   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5844
  Crash		| -1.8637
  Polar		| 2.4226
  FragIndex	| 1
  FragRMSD	| 0.873

@<TRIPOS>MOLECULE
BindingDB_12916
 26 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.6137    2.4236   16.0634  C     
2    C        -6.5541    3.3860   15.6422  C     
3    C        -6.1465    4.4938   14.8787  C     
4    C        -3.8504    3.7215   14.9977  C     
5    C        -4.2558    2.6043   15.7490  C     
6    S        -6.1145    1.0366   16.9899  S     
7    O        -5.9127   -0.2215   16.0401  O     
8    O        -5.2309    0.8299   18.2945  O     
9    N        -7.7526    0.9743   17.3530  N     
10   C        -4.7780    4.6971   14.5469  C     
11   C        -4.3484    5.7899   13.7858  C     
12   O        -3.1494    5.9299   13.5464  O     
13   N        -5.1872    6.7084   13.3074  N     
14   C        -4.8352    7.8207   12.4760  C     
15   C        -4.4854    7.4239   11.2083  C     
16   C        -4.1937    7.0915   10.0968  C     
17   H        -7.5473    3.2836   15.8797  H     
18   H        -6.8668    5.1563   14.5812  H     
19   H        -2.8457    3.8062   14.7911  H     
20   H        -3.5553    1.9216   16.0585  H     
21   H        -8.1851    0.1054   17.4575  H     
22   H        -8.2579    1.7959   17.4920  H     
23   H        -6.1227    6.6497   13.5690  H     
24   H        -5.7068    8.4734   12.3923  H     
25   H        -4.0142    8.3911   12.9200  H     
26   H        -3.9600    6.8258    9.2444  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    6 1
     4    2    3 1
     5    3   10 2
     6    4    5 2
     7    4   10 1
     8    6    7 2
     9    6    8 2
    10    6    9 am
    11   10   11 1
    12   11   12 2
    13   11   13 am
    14   13   14 1
    15   14   15 1
    16   15   16 3
    17    2   17 1
    18    3   18 1
    19    4   19 1
    20    5   20 1
    21    9   21 1
    22    9   22 1
    23   13   23 1
    24   14   24 1
    25   14   25 1
    26   16   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9036
  Crash		| -1.0283
  Polar		| 2.5715
  FragIndex	| 1
  FragRMSD	| 1.407

@<TRIPOS>MOLECULE
BindingDB_50031452
 63 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0593    1.0806   16.8514  S     
2    C         3.9662    8.5699   13.0516  C     
3    C         3.6346    7.3539   12.2865  C     
4    C         2.8519    9.1927   13.7914  C     
5    C        -4.5142    5.9062   13.6160  C     
6    C        -5.5943    2.4911   15.9485  C     
7    N         4.6430    9.5779   12.1859  N     
8    O        -5.8648   -0.2567   16.0163  O     
9    O        -5.0993    0.9438   18.1106  O     
10   C         3.9967    5.9820   12.6717  C     
11   C        -4.8534    4.7861   14.3977  C     
12   O         3.1492    7.4924   11.1656  O     
13   N        -7.6170    1.0846   17.4731  N     
14   O         1.6951    8.9985   13.4290  O     
15   O        -5.3574    6.7715   13.3976  O     
16   C        -4.2817    2.6313   15.4627  C     
17   C        -6.5302    3.5024   15.6741  C     
18   C        -3.9158    3.7611   14.7081  C     
19   C        -6.1659    4.6265   14.9116  C     
20   N         3.1239   10.0150   14.8062  N     
21   N        -3.2915    6.0827   13.1170  N     
22   N         4.4264    5.8361   14.0729  N     
23   O         2.9861    4.3868   11.0881  O     
24   C         2.8777    4.9355   12.4019  C     
25   O        -1.4657    7.7791   14.3652  O     
26   O        -0.0034   10.2522   14.6526  O     
27   C        -2.8004    7.2390   12.4274  C     
28   C         2.2563   10.8413   15.6280  C     
29   C         0.9444   11.3199   14.9611  C     
30   C        -2.4110    8.3464   13.4347  C     
31   C        -0.6187    9.6699   15.8170  C     
32   C        -1.4230    8.3477   15.6801  C     
33   H         4.7109    8.2725   13.7899  H     
34   H         5.4686    9.1742   11.7375  H     
35   H         4.9407   10.3892   12.7328  H     
36   H         4.0091    9.8952   11.4480  H     
37   H         4.8594    5.6764   12.0706  H     
38   H        -7.7586    0.9392   18.4229  H     
39   H        -8.3714    1.0709   16.8631  H     
40   H        -3.5845    1.9055   15.6470  H     
41   H        -7.4886    3.4278   16.0159  H     
42   H        -2.9526    3.8152   14.3772  H     
43   H        -6.8887    5.3281   14.7247  H     
44   H         4.0588   10.1232   14.9993  H     
45   H        -2.6231    5.4138   13.3341  H     
46   H         5.2759    6.3795   14.2268  H     
47   H         4.6264    4.8480   14.2561  H     
48   H         3.6931    6.1629   14.7040  H     
49   H         2.6579    5.0831   10.4796  H     
50   H         2.9595    4.0857   13.0888  H     
51   H         1.8961    5.3920   12.5405  H     
52   H        -1.9008    6.9442   11.8889  H     
53   H        -3.5296    7.5779   11.6835  H     
54   H         1.9679   10.3840   16.6082  H     
55   H         2.8464   11.7312   15.8875  H     
56   H         1.1818   11.8697   14.0506  H     
57   H         0.4658   12.0244   15.6530  H     
58   H        -3.3112    8.7324   13.9203  H     
59   H        -1.9394    9.1726   12.9094  H     
60   H         0.2135    9.4211   16.4902  H     
61   H        -1.2814   10.4191   16.2582  H     
62   H        -2.4281    8.4611   16.0975  H     
63   H        -0.9479    7.6012   16.3305  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1    8 2
     3    1    9 2
     4    1   13 am
     5    2    3 1
     6    2    4 1
     7    2    7 1
     8    3   10 1
     9    3   12 2
    10    4   14 2
    11    4   20 am
    12    5   11 1
    13    5   15 2
    14    5   21 am
    15    6   16 2
    16    6   17 1
    17   10   22 1
    18   10   24 1
    19   11   18 2
    20   11   19 1
    21   16   18 1
    22   17   19 2
    23   20   28 1
    24   21   27 1
    25   23   24 1
    26   25   30 1
    27   25   32 1
    28   26   29 1
    29   26   31 1
    30   27   30 1
    31   28   29 1
    32   31   32 1
    33    2   33 1
    34    7   34 1
    35    7   35 1
    36    7   36 1
    37   10   37 1
    38   13   38 1
    39   13   39 1
    40   16   40 1
    41   17   41 1
    42   18   42 1
    43   19   43 1
    44   20   44 1
    45   21   45 1
    46   22   46 1
    47   22   47 1
    48   22   48 1
    49   23   49 1
    50   24   50 1
    51   24   51 1
    52   27   52 1
    53   27   53 1
    54   28   54 1
    55   28   55 1
    56   29   56 1
    57   29   57 1
    58   30   58 1
    59   30   59 1
    60   31   60 1
    61   31   61 1
    62   32   62 1
    63   32   63 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0859
  Crash		| -2.4308
  Polar		| 3.5580
  FragIndex	| 1
  FragRMSD	| 1.072

@<TRIPOS>MOLECULE
BindingDB_50031453
 59 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0640    1.2297   16.8710  S     
2    C         3.6774    7.9713   13.5818  C     
3    C         2.6655    9.0266   13.5941  C     
4    C         3.3338    6.7380   12.8793  C     
5    C        -4.9098    5.8597   13.2370  C     
6    C        -5.7171    2.5768   15.8241  C     
7    N         4.9333    8.5032   13.0207  N     
8    O        -6.0197   -0.1285   16.0497  O     
9    O        -4.9263    1.1748   17.9822  O     
10   C        -5.1770    4.7539   14.0556  C     
11   N        -7.5157    1.3087   17.7104  N     
12   O         1.6791    8.9801   12.8681  O     
13   O        -5.8270    6.3575   12.5749  O     
14   O         2.7612    6.8223   11.7989  O     
15   C        -6.6836    3.5716   15.6055  C     
16   C        -4.4822    2.6599   15.1550  C     
17   C        -6.4233    4.6377   14.7284  C     
18   C        -4.2120    3.7395   14.2931  C     
19   N         2.8410   10.0462   14.4279  N     
20   N        -3.7109    6.4433   13.1989  N     
21   N         4.8930    4.9322   12.5616  N     
22   C         3.7418    5.4190   13.3284  C     
23   O        -1.6446    7.7730   14.3932  O     
24   O        -0.0664   10.0347   15.0692  O     
25   C        -3.4279    7.7133   12.6042  C     
26   C         2.0180   11.2062   14.6121  C     
27   C         0.8476   11.0056   15.6088  C     
28   C        -2.1290    8.3491   13.1628  C     
29   C        -1.3518    9.9083   15.7171  C     
30   C        -1.8831    8.4547   15.6386  C     
31   H         3.8912    7.7411   14.6262  H     
32   H         4.7993    8.7395   12.0332  H     
33   H         5.6689    7.7958   13.1047  H     
34   H         5.2171    9.3433   13.5367  H     
35   H        -7.6009    0.8685   18.5726  H     
36   H        -8.2317    1.8820   17.3981  H     
37   H        -7.5759    3.5404   16.0931  H     
38   H        -3.7694    1.9462   15.2927  H     
39   H        -7.1534    5.3392   14.5934  H     
40   H        -3.3031    3.7643   13.8220  H     
41   H         3.6411   10.0216   14.9817  H     
42   H        -2.9887    6.0257   13.6978  H     
43   H         4.6541    4.8728   11.5693  H     
44   H         5.1630    4.0070   12.9033  H     
45   H         5.6812    5.5737   12.6736  H     
46   H         4.0247    5.4270   14.3793  H     
47   H         2.9210    4.7126   13.2118  H     
48   H        -3.3414    7.6067   11.5142  H     
49   H        -4.2635    8.3865   12.8116  H     
50   H         2.6677   11.9918   15.0075  H     
51   H         1.6409   11.5547   13.6425  H     
52   H         0.3255   11.9545   15.7550  H     
53   H         1.2266   10.6733   16.5840  H     
54   H        -2.2740    9.4283   13.2748  H     
55   H        -1.3395    8.2038   12.4159  H     
56   H        -1.3187   10.2235   16.7763  H     
57   H        -2.0456   10.5715   15.1984  H     
58   H        -2.9441    8.4405   15.8938  H     
59   H        -1.3599    7.8697   16.4036  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1    8 2
     3    1    9 2
     4    1   11 am
     5    2    3 1
     6    2    4 1
     7    2    7 1
     8    3   12 2
     9    3   19 am
    10    4   14 2
    11    4   22 1
    12    5   10 1
    13    5   13 2
    14    5   20 am
    15    6   15 2
    16    6   16 1
    17   10   17 2
    18   10   18 1
    19   15   17 1
    20   16   18 2
    21   19   26 1
    22   20   25 1
    23   21   22 1
    24   23   28 1
    25   23   30 1
    26   24   27 1
    27   24   29 1
    28   25   28 1
    29   26   27 1
    30   29   30 1
    31    2   31 1
    32    7   32 1
    33    7   33 1
    34    7   34 1
    35   11   35 1
    36   11   36 1
    37   15   37 1
    38   16   38 1
    39   17   39 1
    40   18   40 1
    41   19   41 1
    42   20   42 1
    43   21   43 1
    44   21   44 1
    45   21   45 1
    46   22   46 1
    47   22   47 1
    48   25   48 1
    49   25   49 1
    50   26   50 1
    51   26   51 1
    52   27   52 1
    53   27   53 1
    54   28   54 1
    55   28   55 1
    56   29   56 1
    57   29   57 1
    58   30   58 1
    59   30   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2126
  Crash		| -1.7464
  Polar		| 3.6634
  FragIndex	| 1
  FragRMSD	| 0.956

@<TRIPOS>MOLECULE
BindingDB_50031454
 51 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0558    1.0736   16.9502  S     
2    C        -4.6789    5.9140   13.7087  C     
3    C        -5.6453    2.4707   16.0014  C     
4    O        -5.8585   -0.1934   16.0109  O     
5    O        -5.1239    0.8679   18.2191  O     
6    C        -4.9861    4.7609   14.4296  C     
7    C         2.6352    9.2868   13.7737  C     
8    N        -7.6715    0.9684   17.3862  N     
9    N         4.2808    7.5515   13.9816  N     
10   O        -5.5625    6.5839   13.1695  O     
11   O         1.4347    9.0527   13.6042  O     
12   C        -4.3207    2.6803   15.5751  C     
13   C        -6.6345    3.4011   15.6468  C     
14   C        -4.0008    3.8108   14.8025  C     
15   C        -6.3139    4.5207   14.8578  C     
16   N        -3.4235    6.3609   13.6612  N     
17   N         3.0656   10.1357   14.6945  N     
18   C         3.6068    8.4819   13.0606  C     
19   O        -1.1147    7.4355   14.7879  O     
20   O         0.2518    9.7645   15.8103  O     
21   C        -2.9676    7.5848   13.0954  C     
22   C         2.3570   10.9907   15.6080  C     
23   C         0.8172   11.0568   15.5542  C     
24   C        -1.4658    7.8040   13.4393  C     
25   C        -1.1857    9.7141   15.8172  C     
26   C        -1.5837    8.2317   15.8960  C     
27   H        -8.1528    0.1265   17.2789  H     
28   H        -8.1315    1.7492   17.7390  H     
29   H         4.7185    8.0766   14.7542  H     
30   H         4.9994    7.0342   13.4748  H     
31   H         3.5886    6.8893   14.3659  H     
32   H        -3.5794    2.0224   15.8250  H     
33   H        -7.5929    3.2812   15.9699  H     
34   H        -3.0273    3.9232   14.5116  H     
35   H        -7.0668    5.1710   14.6312  H     
36   H        -2.7582    5.8225   14.1190  H     
37   H         4.0366   10.1818   14.7936  H     
38   H         3.1224    7.8934   12.2711  H     
39   H         4.3536    9.1300   12.5930  H     
40   H        -3.1053    7.5542   12.0113  H     
41   H        -3.5533    8.4183   13.4965  H     
42   H         2.6565   10.6716   16.6069  H     
43   H         2.7450   12.0060   15.4713  H     
44   H         0.4982   11.4603   14.5843  H     
45   H         0.4541   11.7693   16.3335  H     
46   H        -1.1753    8.8362   13.2239  H     
47   H        -0.8799    7.1586   12.7829  H     
48   H        -1.5530   10.2328   16.7051  H     
49   H        -1.6371   10.1852   14.9381  H     
50   H        -2.6729    8.1422   16.0263  H     
51   H        -1.1170    7.7977   16.7774  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 2
     3    1    5 2
     4    1    8 am
     5    2    6 1
     6    2   10 2
     7    2   16 am
     8    3   12 2
     9    3   13 1
    10    6   14 2
    11    6   15 1
    12    7   11 2
    13    7   17 am
    14    7   18 1
    15    9   18 1
    16   12   14 1
    17   13   15 2
    18   16   21 1
    19   17   22 1
    20   19   24 1
    21   19   26 1
    22   20   23 1
    23   20   25 1
    24   21   24 1
    25   22   23 1
    26   25   26 1
    27    8   27 1
    28    8   28 1
    29    9   29 1
    30    9   30 1
    31    9   31 1
    32   12   32 1
    33   13   33 1
    34   14   34 1
    35   15   35 1
    36   16   36 1
    37   17   37 1
    38   18   38 1
    39   18   39 1
    40   21   40 1
    41   21   41 1
    42   22   42 1
    43   22   43 1
    44   23   44 1
    45   23   45 1
    46   24   46 1
    47   24   47 1
    48   25   48 1
    49   25   49 1
    50   26   50 1
    51   26   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1479
  Crash		| -1.6092
  Polar		| 2.6766
  FragIndex	| 1
  FragRMSD	| 0.950

@<TRIPOS>MOLECULE
BindingDB_50031455
 74 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0241    1.0730   16.8933  S     
2    C         4.0655    8.7739   13.3492  C     
3    C         5.4954    8.6847   13.6916  C     
4    C         3.2473    9.6651   14.1812  C     
5    C        -4.9945    5.9088   13.5223  C     
6    C        -5.6831    2.5084   15.9779  C     
7    N         3.4579    7.4345   13.3926  N     
8    O        -5.8089   -0.2292   16.0126  O     
9    O        -5.0282    0.9260   18.1200  O     
10   C        -5.2056    4.7973   14.3416  C     
11   O         5.7979    8.6122   14.8757  O     
12   N        -7.5750    0.9363   17.5184  N     
13   O         3.4655    9.6815   15.3900  O     
14   O        -5.8823    6.2954   12.7650  O     
15   C         6.5338    8.4273   12.6783  C     
16   C        -6.7124    3.4382   15.7262  C     
17   C        -4.4063    2.7391   15.4328  C     
18   C        -6.4833    4.5488   14.9010  C     
19   C        -4.1643    3.8768   14.6452  C     
20   N         2.3029   10.4358   13.6431  N     
21   N        -3.8464    6.5726   13.5704  N     
22   N         6.8888    9.6691   11.9679  N     
23   N         8.9587    7.6502   17.6017  N     
24   O        -2.3183    8.2330   14.7772  O     
25   O         0.5158   10.0932   16.1459  O     
26   C        -3.4798    7.6729   12.7337  C     
27   C         1.4600   11.4320   14.2512  C     
28   C         7.8493    7.7291   13.1747  C     
29   C         9.6783    8.4174   16.5635  C     
30   C         1.1112   11.3496   15.7658  C     
31   C        -2.2695    8.4138   13.3512  C     
32   C        -0.8622    9.8677   15.8001  C     
33   C        -1.0777    8.3749   15.4896  C     
34   C         9.6071    7.8004   15.1379  C     
35   C         8.7519    8.5896   14.1048  C     
36   H         3.9891    9.1090   12.3133  H     
37   H         3.9130    6.8271   12.7034  H     
38   H         2.4629    7.4991   13.1689  H     
39   H         3.5733    7.0327   14.3242  H     
40   H        -7.7316    1.0946   18.4610  H     
41   H        -8.2979    0.6390   16.9420  H     
42   H         6.0949    7.7567   11.9344  H     
43   H        -7.6439    3.2942   16.1178  H     
44   H        -3.6410    2.0849   15.6198  H     
45   H        -7.2668    5.1842   14.7174  H     
46   H        -3.2252    4.0105   14.2622  H     
47   H         2.2110   10.3653   12.6798  H     
48   H        -3.2001    6.2879   14.2329  H     
49   H         6.0619   10.0777   11.5278  H     
50   H         7.5799    9.4620   11.2458  H     
51   H         7.2830   10.3396   12.6343  H     
52   H         7.9692    7.5764   17.3558  H     
53   H         9.0423    8.1408   18.4959  H     
54   H         9.3646    6.7179   17.6993  H     
55   H        -3.2048    7.2937   11.7406  H     
56   H        -4.3196    8.3715   12.6262  H     
57   H         1.9197   12.4096   14.0603  H     
58   H         0.5165   11.3929   13.6917  H     
59   H         7.5659    6.8007   13.6705  H     
60   H         8.4380    7.4296   12.2947  H     
61   H         9.2958    9.4391   16.5651  H     
62   H        10.7244    8.4684   16.8860  H     
63   H         0.4699   12.1894   16.0420  H     
64   H         2.0296   11.4580   16.3461  H     
65   H        -2.3518    9.4824   13.1221  H     
66   H        -1.3447    8.0272   12.9043  H     
67   H        -1.4817   10.1611   16.6545  H     
68   H        -1.1884   10.4559   14.9352  H     
69   H        -1.1623    7.8142   16.4310  H     
70   H        -0.2170    7.9965   14.9222  H     
71   H        10.6331    7.7869   14.7558  H     
72   H         9.2662    6.7702   15.1963  H     
73   H         9.4313    9.1518   13.4625  H     
74   H         8.1646    9.3320   14.6433  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1    8 2
     3    1    9 2
     4    1   12 am
     5    2    3 1
     6    2    4 1
     7    2    7 1
     8    3   11 2
     9    3   15 1
    10    4   13 2
    11    4   20 am
    12    5   10 1
    13    5   14 2
    14    5   21 am
    15    6   16 2
    16    6   17 1
    17   10   18 2
    18   10   19 1
    19   15   22 1
    20   15   28 1
    21   16   18 1
    22   17   19 2
    23   20   27 1
    24   21   26 1
    25   23   29 1
    26   24   31 1
    27   24   33 1
    28   25   30 1
    29   25   32 1
    30   26   31 1
    31   27   30 1
    32   28   35 1
    33   29   34 1
    34   32   33 1
    35   34   35 1
    36    2   36 1
    37    7   37 1
    38    7   38 1
    39    7   39 1
    40   12   40 1
    41   12   41 1
    42   15   42 1
    43   16   43 1
    44   17   44 1
    45   18   45 1
    46   19   46 1
    47   20   47 1
    48   21   48 1
    49   22   49 1
    50   22   50 1
    51   22   51 1
    52   23   52 1
    53   23   53 1
    54   23   54 1
    55   26   55 1
    56   26   56 1
    57   27   57 1
    58   27   58 1
    59   28   59 1
    60   28   60 1
    61   29   61 1
    62   29   62 1
    63   30   63 1
    64   30   64 1
    65   31   65 1
    66   31   66 1
    67   32   67 1
    68   32   68 1
    69   33   69 1
    70   33   70 1
    71   34   71 1
    72   34   72 1
    73   35   73 1
    74   35   74 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2129
  Crash		| -1.8042
  Polar		| 4.5485
  FragIndex	| 1
  FragRMSD	| 1.119

@<TRIPOS>MOLECULE
BindingDB_50031456
 71 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0304    1.1382   16.9145  S     
2    C         3.5599    7.7354   13.1261  C     
3    C         4.1791    7.9416   11.8107  C     
4    C         3.5599    8.9091   14.0076  C     
5    C         4.3657    6.8872   10.8006  C     
6    C        -4.7678    6.0028   13.5949  C     
7    C        -5.6477    2.5467   15.9669  C     
8    N         4.1768    6.5838   13.8094  N     
9    O        -5.8544   -0.1411   15.9890  O     
10   O        -5.0309    1.0202   18.1449  O     
11   C        -5.0446    4.8531   14.3662  C     
12   O         4.5168    9.0763   11.4862  O     
13   N        -7.5950    1.0516   17.5114  N     
14   O         4.4891    9.0825   14.7914  O     
15   O        -5.7054    6.6854   13.1910  O     
16   C         5.5272    5.8768   11.1159  C     
17   C        -6.6540    3.4697   15.6356  C     
18   C        -4.3355    2.7775   15.5099  C     
19   C        -6.3585    4.5942   14.8387  C     
20   C        -4.0399    3.9161   14.7272  C     
21   N         2.5813    9.8136   13.9442  N     
22   N        -3.5291    6.3987   13.2937  N     
23   N         3.1133    6.1503   10.5516  N     
24   O        -2.6481    8.3840   14.8867  O     
25   O         0.3213    9.9512   15.5494  O     
26   C         6.3689    5.4344    9.8670  C     
27   C        -3.1417    7.6102   12.6337  C     
28   C         2.4250   10.9813   14.7714  C     
29   C         0.9563   11.2036   15.2065  C     
30   C        -2.1883    8.4550   13.5198  C     
31   C        -1.0605   10.0366   15.9573  C     
32   C        -1.6994    8.6230   15.9548  C     
33   C         7.6718    6.2740    9.7489  C     
34   C         6.6953    3.9177    9.8829  C     
35   H         2.5154    7.4580   12.9662  H     
36   H         4.5870    7.3666    9.8408  H     
37   H         4.0125    5.7344   13.2729  H     
38   H         3.7594    6.4700   14.7335  H     
39   H         5.1816    6.7327   13.9101  H     
40   H        -7.8955    0.2343   17.9357  H     
41   H        -8.2060    1.7955   17.4052  H     
42   H         6.2091    6.3079   11.8558  H     
43   H         5.0944    4.9894   11.5869  H     
44   H        -7.6085    3.3348   15.9681  H     
45   H        -3.5845    2.1240   15.7379  H     
46   H        -7.1313    5.2255   14.6203  H     
47   H        -3.0718    4.0385   14.4122  H     
48   H         1.8857    9.6672   13.2852  H     
49   H        -2.8012    5.8255   13.5752  H     
50   H         2.8458    5.6322   11.3937  H     
51   H         3.2559    5.4893    9.7818  H     
52   H         2.3617    6.8000   10.2980  H     
53   H         5.7717    5.6122    8.9671  H     
54   H        -2.6252    7.3470   11.7092  H     
55   H        -3.9998    8.2317   12.3602  H     
56   H         3.0462   10.9272   15.6744  H     
57   H         2.7586   11.8494   14.1941  H     
58   H         0.4007   11.6606   14.3799  H     
59   H         0.9438   11.9030   16.0536  H     
60   H        -2.2170    9.4991   13.1868  H     
61   H        -1.1605    8.0833   13.4149  H     
62   H        -1.1139   10.4681   16.9691  H     
63   H        -1.6386   10.6803   15.2832  H     
64   H        -2.2681    8.5105   16.8848  H     
65   H        -0.9183    7.8499   15.9537  H     
66   H         7.4397    7.3398    9.7210  H     
67   H         8.2084    6.0228    8.8328  H     
68   H         8.3267    6.0837   10.6006  H     
69   H         7.2308    3.6506   10.7926  H     
70   H         7.3118    3.6503    9.0213  H     
71   H         5.7763    3.3339    9.8286  H     
@<TRIPOS>BOND
     1    1    7 1
     2    1    9 2
     3    1   10 2
     4    1   13 am
     5    2    3 1
     6    2    4 1
     7    2    8 1
     8    3    5 1
     9    3   12 2
    10    4   14 2
    11    4   21 am
    12    5   16 1
    13    5   23 1
    14    6   11 1
    15    6   15 2
    16    6   22 am
    17    7   17 2
    18    7   18 1
    19   11   19 2
    20   11   20 1
    21   16   26 1
    22   17   19 1
    23   18   20 2
    24   21   28 1
    25   22   27 1
    26   24   30 1
    27   24   32 1
    28   25   29 1
    29   25   31 1
    30   26   33 1
    31   26   34 1
    32   27   30 1
    33   28   29 1
    34   31   32 1
    35    2   35 1
    36    5   36 1
    37    8   37 1
    38    8   38 1
    39    8   39 1
    40   13   40 1
    41   13   41 1
    42   16   42 1
    43   16   43 1
    44   17   44 1
    45   18   45 1
    46   19   46 1
    47   20   47 1
    48   21   48 1
    49   22   49 1
    50   23   50 1
    51   23   51 1
    52   23   52 1
    53   26   53 1
    54   27   54 1
    55   27   55 1
    56   28   56 1
    57   28   57 1
    58   29   58 1
    59   29   59 1
    60   30   60 1
    61   30   61 1
    62   31   62 1
    63   31   63 1
    64   32   64 1
    65   32   65 1
    66   33   66 1
    67   33   67 1
    68   33   68 1
    69   34   69 1
    70   34   70 1
    71   34   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1251
  Crash		| -2.4531
  Polar		| 2.7280
  FragIndex	| 1
  FragRMSD	| 1.191