@<TRIPOS>MOLECULE
BindingDB_13611
 77 78 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        11.2018   16.8246   11.8136  C     
2    C        12.4254   16.5890   12.4847  C     
3    C        13.5483   16.1981   11.7074  C     
4    C        13.4215   16.0183   10.3159  C     
5    C        12.1990   16.2482    9.6735  C     
6    C        11.0736   16.6709   10.4120  C     
7    C        12.4894   16.7126   13.9046  C     
8    O        13.4340   16.1025   14.6575  O     
9    O        11.5732   17.4523   14.5837  O     
10   O        14.7650   15.9352   12.2589  O     
11   C        15.6010   17.0969   12.4316  C     
12   C        16.9398   16.6163   12.7848  C     
13   O        17.0835   15.7064   13.7785  O     
14   O        18.0232   17.3295   12.4077  O     
15   C         9.7495   16.8593    9.7501  C     
16   C         9.0606   18.2389    9.9973  C     
17   C         9.7285   19.3220    9.2727  C     
18   O        10.5029   20.0417    9.8938  O     
19   N         9.5328   19.4909    7.9689  N     
20   C        10.2345   20.3960    7.1103  C     
21   C        11.6038   19.8510    6.6166  C     
22   C        11.6457   18.3190    6.3488  C     
23   C        11.0976   17.8837    4.9628  C     
24   C        10.7990   16.3666    4.9064  C     
25   N         7.6823   18.1302    9.5998  N     
26   C         6.6308   18.7271   10.1633  C     
27   O         6.7882   19.4644   11.1375  O     
28   C         5.3277   18.6777    9.5085  C     
29   C         3.9303   18.5073   11.6195  C     
30   C         5.1825   19.9122    8.5562  C     
31   C         4.1496   19.7330    7.4959  C     
32   C         3.4748   18.7058    5.3651  C     
33   C         2.2268   19.3506    5.4374  C     
34   C         1.9449   20.1980    6.5278  C     
35   C         2.8941   20.3802    7.5507  C     
36   C         4.4180   18.8863    6.3910  C     
37   N         4.1348   18.5628   10.3070  N     
38   O         4.8424   18.5831   12.4289  O     
39   C         2.5651   18.4684   12.1384  C     
40   C         1.8610   17.0944   11.9918  C     
41   C         1.3789   16.8022   10.6294  C     
42   O         2.2645   16.5540    9.6393  O     
43   O         0.0732   16.5676   10.4009  O     
44   H        10.3756   17.0754   12.3588  H     
45   H        14.2258   15.7140    9.7664  H     
46   H        12.1328   16.0954    8.6687  H     
47   H        15.6719   17.6807   11.5040  H     
48   H        15.2310   17.7468   13.2369  H     
49   H         9.8217   16.7052    8.6694  H     
50   H         9.0952   16.0657   10.1168  H     
51   H         9.0797   18.4364   11.0761  H     
52   H         8.8874   18.9139    7.5326  H     
53   H         9.5985   20.5809    6.2404  H     
54   H        10.3751   21.3621    7.6074  H     
55   H        11.8898   20.3846    5.7021  H     
56   H        12.3531   20.0820    7.3749  H     
57   H        12.6860   17.9890    6.4170  H     
58   H        11.0824   17.8018    7.1297  H     
59   H        10.1712   18.4180    4.7306  H     
60   H        11.8349   18.1239    4.1911  H     
61   H        11.6933   15.7978    5.1587  H     
62   H        10.4733   16.0837    3.9053  H     
63   H        10.0054   16.1119    5.6130  H     
64   H         7.5133   17.6517    8.7689  H     
65   H         5.3219   17.7757    8.8832  H     
66   H         4.9604   20.7938    9.1692  H     
67   H         6.1293   20.1216    8.0511  H     
68   H         3.6807   18.0868    4.5777  H     
69   H         1.5386   19.2277    4.6924  H     
70   H         1.0425   20.6775    6.5768  H     
71   H         2.6688   21.0000    8.3301  H     
72   H         5.3146   18.4019    6.3158  H     
73   H         3.3195   18.5203    9.7830  H     
74   H         2.5771   18.7229   13.2021  H     
75   H         1.9737   19.2448   11.6509  H     
76   H         2.5354   16.2964   12.3151  H     
77   H         1.0001   17.0793   12.6661  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    7 1
     5    3    4 2
     6    3   10 1
     7    4    5 1
     8    5    6 2
     9    6   15 1
    10    7    8 2
    11    7    9 1
    12   10   11 1
    13   11   12 1
    14   12   13 2
    15   12   14 1
    16   16   15 1
    17   16   17 1
    18   16   25 1
    19   17   18 2
    20   17   19 am
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   25   26 am
    27   26   27 2
    28   26   28 1
    29   28   30 1
    30   28   37 1
    31   29   37 am
    32   29   38 2
    33   29   39 1
    34   30   31 1
    35   31   35 1
    36   31   36 2
    37   32   33 2
    38   32   36 1
    39   33   34 1
    40   34   35 2
    41   39   40 1
    42   40   41 1
    43   41   42 2
    44   41   43 1
    45    1   44 1
    46    4   45 1
    47    5   46 1
    48   11   47 1
    49   11   48 1
    50   15   49 1
    51   15   50 1
    52   16   51 1
    53   19   52 1
    54   20   53 1
    55   20   54 1
    56   21   55 1
    57   21   56 1
    58   22   57 1
    59   22   58 1
    60   23   59 1
    61   23   60 1
    62   24   61 1
    63   24   62 1
    64   24   63 1
    65   25   64 1
    66   28   65 1
    67   30   66 1
    68   30   67 1
    69   32   68 1
    70   33   69 1
    71   34   70 1
    72   35   71 1
    73   36   72 1
    74   37   73 1
    75   39   74 1
    76   39   75 1
    77   40   76 1
    78   40   77 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.3101
  Crash		| -1.9576
  Polar		| 11.7623
  FragIndex	| 1
  FragRMSD	| 0.658

@<TRIPOS>MOLECULE
BindingDB_50112101
 82 83 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.4023   16.6227   12.5156  C     
2    C         6.7939   18.9057   10.0054  C     
3    C         3.3960   18.2673   10.3160  C     
4    N         7.8954   18.5052    9.3892  N     
5    C        12.4548   16.7508   13.9306  C     
6    N         4.4219   19.1162   10.0748  N     
7    C         5.5516   18.8525    9.2360  C     
8    C         9.2411   18.4647    9.8825  C     
9    C        10.0838   19.3756    9.1101  C     
10   C        13.5183   16.2039   11.7428  C     
11   C        11.1862   16.9043   11.8428  C     
12   O         2.5132   18.6418   11.2692  O     
13   C        16.9419   16.6273   12.8051  C     
14   C         9.7327   16.9865    9.7888  C     
15   O         3.2699   17.0702    9.6993  O     
16   O        14.7439   15.9297   12.2896  O     
17   O         6.8093   19.3134   11.1624  O     
18   C        11.0461   16.7288   10.4495  C     
19   C         5.5922   19.8616    8.0396  C     
20   O        13.3751   16.0879   14.6757  O     
21   O        11.0138   19.9327    9.6845  O     
22   O        18.0355   17.2806   12.3543  O     
23   C         1.3246   18.0359   11.8098  C     
24   C        13.3814   16.0171   10.3539  C     
25   N         9.9016   19.5359    7.8046  N     
26   C        15.5960   17.0854   12.4357  C     
27   O        11.5330   17.4775   14.6154  O     
28   C        12.1598   16.2756    9.7097  C     
29   O        17.0982   15.7005   13.7768  O     
30   C         4.5063   19.6522    7.0454  C     
31   C         0.6803   19.0984   12.7225  C     
32   C         0.3576   17.6523   10.6584  C     
33   C         1.7114   16.7734   12.6481  C     
34   C        10.7421   20.2689    6.9107  C     
35   C         4.5759   18.5580    6.1583  C     
36   C         3.4319   20.5685    6.9213  C     
37   C        12.0558   19.4976    6.6135  C     
38   C        13.0873   17.2757    5.7842  C     
39   C        11.8166   18.1660    5.8493  C     
40   C        12.8311   15.9192    5.0902  C     
41   C         2.4354   20.3693    5.9472  C     
42   C         3.5877   18.3679    5.1725  C     
43   C         2.5082   19.2683    5.0759  C     
44   H         7.7674   18.1668    8.4855  H     
45   H         4.4049   19.9649   10.5518  H     
46   H         5.4782   17.8391    8.8097  H     
47   H         9.2416   18.7689   10.9340  H     
48   H        10.3616   17.1884   12.3819  H     
49   H         8.9938   16.3365   10.2604  H     
50   H         9.7625   16.6921    8.7334  H     
51   H         5.5743   20.8757    8.4320  H     
52   H         6.5397   19.7644    7.4961  H     
53   H        14.1711   15.6817    9.7975  H     
54   H         9.1416   19.0955    7.3972  H     
55   H        15.2239   17.7344   13.2309  H     
56   H        15.6548   17.6562   11.5042  H     
57   H        12.0820   16.1134    8.6991  H     
58   H         1.3581   19.3707   13.5319  H     
59   H        -0.2509   18.7211   13.1617  H     
60   H         0.4520   19.9985   12.1504  H     
61   H         0.1087   18.5395   10.0659  H     
62   H        -0.5741   17.2326   11.0597  H     
63   H         0.8194   16.9130    9.9955  H     
64   H         2.1505   15.9924   12.0161  H     
65   H         0.8354   16.3487   13.1436  H     
66   H         2.4486   17.0345   13.4168  H     
67   H        10.2009   20.4258    5.9664  H     
68   H        10.9671   21.2631    7.3211  H     
69   H         5.3533   17.9031    6.2096  H     
70   H         3.3668   21.3791    7.5401  H     
71   H        12.7147   20.1387    6.0217  H     
72   H        12.5642   19.2848    7.5603  H     
73   H        13.8742   17.8117    5.2432  H     
74   H        13.4456   17.0762    6.7955  H     
75   H        11.0081   17.6198    6.3553  H     
76   H        11.4855   18.3882    4.8291  H     
77   H        12.1093   15.3356    5.6630  H     
78   H        13.7626   15.3503    5.0265  H     
79   H        12.4451   16.0701    4.0784  H     
80   H         1.6543   21.0243    5.8744  H     
81   H         3.6458   17.5723    4.5341  H     
82   H         1.7726   19.1120    4.3782  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1   10 1
     3    1   11 2
     4    2    4 am
     5    2    7 1
     6    2   17 2
     7    3    6 am
     8    3   12 1
     9    3   15 2
    10    4    8 1
    11    5   20 2
    12    5   27 1
    13    6    7 1
    14    7   19 1
    15    8    9 1
    16    8   14 1
    17    9   21 2
    18    9   25 am
    19   10   16 1
    20   10   24 2
    21   11   18 1
    22   12   23 1
    23   13   22 2
    24   13   26 1
    25   13   29 1
    26   14   18 1
    27   16   26 1
    28   18   28 2
    29   19   30 1
    30   23   31 1
    31   23   32 1
    32   23   33 1
    33   24   28 1
    34   25   34 1
    35   30   35 2
    36   30   36 1
    37   34   37 1
    38   35   42 1
    39   36   41 2
    40   37   39 1
    41   38   39 1
    42   38   40 1
    43   41   43 1
    44   42   43 2
    45    4   44 1
    46    6   45 1
    47    7   46 1
    48    8   47 1
    49   11   48 1
    50   14   49 1
    51   14   50 1
    52   19   51 1
    53   19   52 1
    54   24   53 1
    55   25   54 1
    56   26   55 1
    57   26   56 1
    58   28   57 1
    59   31   58 1
    60   31   59 1
    61   31   60 1
    62   32   61 1
    63   32   62 1
    64   32   63 1
    65   33   64 1
    66   33   65 1
    67   33   66 1
    68   34   67 1
    69   34   68 1
    70   35   69 1
    71   36   70 1
    72   37   71 1
    73   37   72 1
    74   38   73 1
    75   38   74 1
    76   39   75 1
    77   39   76 1
    78   40   77 1
    79   40   78 1
    80   40   79 1
    81   41   80 1
    82   42   81 1
    83   43   82 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.2225
  Crash		| -1.8727
  Polar		| 10.4947
  FragIndex	| 1
  FragRMSD	| 0.753

@<TRIPOS>MOLECULE
BindingDB_50124517
 85 87 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.4560   16.5743   12.4991  C     
2    C        -1.1564   13.1328   11.5195  C     
3    C         6.7581   18.8824   10.2167  C     
4    N         7.7373   18.2021    9.6353  N     
5    C        12.5188   16.6929   13.9149  C     
6    C         5.4177   18.8584    9.6396  C     
7    C         9.1308   18.2451    9.9810  C     
8    C         9.8166   19.2624    9.1933  C     
9    C         3.4475   17.7330   10.6419  C     
10   N         4.4690   18.5777   10.6844  N     
11   C        13.5761   16.2002   11.7133  C     
12   C        -0.2234   14.2907   11.6489  C     
13   C        11.2219   16.8005   11.8395  C     
14   C        16.9685   16.6550   12.8321  C     
15   C         9.7574   16.8341    9.7627  C     
16   O        14.8054   15.9537   12.2597  O     
17   O         6.9734   19.6362   11.1598  O     
18   C        11.0736   16.6363   10.4412  C     
19   C         5.0552   20.2024    8.9169  C     
20   O        11.6613   17.4737   14.6103  O     
21   O        10.5930   20.0158    9.7682  O     
22   O         3.1890   17.0890    9.6327  O     
23   O        17.1178   15.7109   13.7899  O     
24   F        -1.1895   12.2947   12.6118  F     
25   F        -2.4444   13.5734   11.3149  F     
26   F        -0.7772   12.3696   10.4402  F     
27   C        13.4444   16.0369   10.3207  C     
28   C        -0.1221   15.2175   10.5866  C     
29   C         0.5908   14.4876   12.7910  C     
30   C         2.6006   17.6046   11.8173  C     
31   N         9.5901   19.3872    7.8785  N     
32   C        15.6282   17.1188   12.4504  C     
33   O        13.4298   16.0083   14.6449  O     
34   C         1.6178   16.4801   11.7824  C     
35   C        12.2042   16.2300    9.6958  C     
36   O        18.0600   17.2892   12.3505  O     
37   C         4.6515   19.9836    7.5000  C     
38   C         0.7845   16.2953   10.6570  C     
39   C         1.4816   15.5762   12.8593  C     
40   C        10.1459   20.3960    7.0324  C     
41   C         3.3263   19.6099    7.1823  C     
42   C         5.6107   20.0582    6.4635  C     
43   C        10.7985   19.8309    5.7407  C     
44   C        10.7820   17.2245    5.5768  C     
45   C        11.5986   18.5035    5.9191  C     
46   C        11.6844   16.0594    5.1061  C     
47   C         5.2455   19.7807    5.1321  C     
48   C         2.9600   19.3443    5.8503  C     
49   C         3.9224   19.4318    4.8272  C     
50   H         7.5047   17.6897    8.8431  H     
51   H         5.4033   18.0441    8.9069  H     
52   H         9.2119   18.4790   11.0498  H     
53   H         4.5688   19.0757   11.5105  H     
54   H        10.3932   17.0493   12.3855  H     
55   H         9.0697   16.0765   10.1556  H     
56   H         9.8391   16.6475    8.6806  H     
57   H         4.2439   20.7190    9.4409  H     
58   H         5.9076   20.8887    8.9436  H     
59   H        14.2499   15.7411    9.7682  H     
60   H        -0.6794   15.0901    9.7358  H     
61   H         0.5394   13.8401   13.5859  H     
62   H         3.2591   17.4808   12.6786  H     
63   H         2.0392   18.5324   11.9655  H     
64   H         8.9026   18.8231    7.4873  H     
65   H        15.2365   17.7398   13.2580  H     
66   H        15.6861   17.7130   11.5331  H     
67   H        12.1386   16.0744    8.6857  H     
68   H         0.8502   16.9353    9.8615  H     
69   H         2.0676   15.6671   13.6866  H     
70   H         9.3350   21.0707    6.7306  H     
71   H        10.9010   20.9838    7.5622  H     
72   H         2.6216   19.5296    7.9199  H     
73   H         6.5841   20.3002    6.6711  H     
74   H        10.0300   19.7132    4.9711  H     
75   H        11.4941   20.5922    5.3711  H     
76   H        10.2138   16.8991    6.4544  H     
77   H        10.0725   17.4524    4.7724  H     
78   H        12.4708   18.5305    5.2567  H     
79   H        11.9746   18.4282    6.9464  H     
80   H        12.2878   16.3615    4.2484  H     
81   H        11.0676   15.2070    4.8094  H     
82   H        12.3526   15.7417    5.9120  H     
83   H         5.9506   19.8278    4.3930  H     
84   H         2.0013   19.0778    5.6302  H     
85   H         3.6572   19.2296    3.8614  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1   11 2
     3    1   13 1
     4    2   12 1
     5    2   24 1
     6    2   25 1
     7    2   26 1
     8    3    4 am
     9    3    6 1
    10    3   17 2
    11    4    7 1
    12    5   20 2
    13    5   33 1
    14    6   10 1
    15    6   19 1
    16    7    8 1
    17    7   15 1
    18    8   21 2
    19    8   31 am
    20    9   10 am
    21    9   22 2
    22    9   30 1
    23   11   16 1
    24   11   27 1
    25   12   28 2
    26   12   29 1
    27   13   18 2
    28   14   23 2
    29   14   32 1
    30   14   36 1
    31   15   18 1
    32   16   32 1
    33   18   35 1
    34   19   37 1
    35   27   35 2
    36   28   38 1
    37   29   39 2
    38   30   34 1
    39   31   40 1
    40   34   38 2
    41   34   39 1
    42   37   41 1
    43   37   42 2
    44   40   43 1
    45   41   48 2
    46   42   47 1
    47   43   45 1
    48   44   45 1
    49   44   46 1
    50   47   49 2
    51   48   49 1
    52    4   50 1
    53    6   51 1
    54    7   52 1
    55   10   53 1
    56   13   54 1
    57   15   55 1
    58   15   56 1
    59   19   57 1
    60   19   58 1
    61   27   59 1
    62   28   60 1
    63   29   61 1
    64   30   62 1
    65   30   63 1
    66   31   64 1
    67   32   65 1
    68   32   66 1
    69   35   67 1
    70   38   68 1
    71   39   69 1
    72   40   70 1
    73   40   71 1
    74   41   72 1
    75   42   73 1
    76   43   74 1
    77   43   75 1
    78   44   76 1
    79   44   77 1
    80   45   78 1
    81   45   79 1
    82   46   80 1
    83   46   81 1
    84   46   82 1
    85   47   83 1
    86   48   84 1
    87   49   85 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.1517
  Crash		| -2.1123
  Polar		| 10.3086
  FragIndex	| 1
  FragRMSD	| 0.187

@<TRIPOS>MOLECULE
BindingDB_50132469
 67 68 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.4371   19.7915    4.9387  C     
2    C        13.1413   16.7420   13.0179  C     
3    C         6.4234   20.1382    3.9786  C     
4    C        12.1590   17.7484   13.2744  C     
5    C         6.6129   18.9273   10.0840  C     
6    C         5.2466   18.8916    9.5649  C     
7    N         4.3171   18.7107   10.6516  N     
8    C         4.2281   19.1386    4.5660  C     
9    C         3.3483   17.8120   10.7440  C     
10   C         5.6208   20.1382    6.3044  C     
11   C         4.3713   16.5243    2.3091  C     
12   C        13.7889   16.0821   14.1033  C     
13   C        13.5260   16.3773   11.6934  C     
14   C         4.8840   20.1786    8.7350  C     
15   O         3.9681   18.7788    3.2633  O     
16   C         4.6442   19.8768    7.2926  C     
17   O         7.5164   20.8726    4.3080  O     
18   O        11.6096   17.8770   14.5110  O     
19   O         6.8403   19.4922   11.1487  O     
20   O         3.1012   17.0151    9.8445  O     
21   O         5.6186   16.8895    1.9206  O     
22   C         3.2162   18.9424    5.5352  C     
23   N         7.6144   18.4498    9.3486  N     
24   C         3.4287   17.4657    2.9637  C     
25   O         6.2675   19.9361    2.6422  O     
26   O        11.7391   18.5731   12.2747  O     
27   C         3.4200   19.3119    6.8772  C     
28   O         3.9301   15.2650    2.0594  O     
29   O        13.5920   16.4052   15.4005  O     
30   O        13.0376   17.0401   10.5931  O     
31   C        15.1598   14.7832   12.5729  C     
32   C         2.5478   17.7834   11.9478  C     
33   C        14.7771   15.1058   13.8784  C     
34   C        14.5516   15.4235   11.4835  C     
35   C         9.0009   18.3306    9.7112  C     
36   C        12.1304   16.3349    9.7098  C     
37   C        10.7665   19.6254   12.4206  C     
38   C         9.5844   16.9585    9.2385  C     
39   C        10.6411   16.3301   10.2087  C     
40   H         5.1875   18.0111    8.9095  H     
41   H         4.3984   19.3279   11.3928  H     
42   H         6.5032   20.5701    6.5941  H     
43   H         3.9793   20.6555    9.1297  H     
44   H         5.6683   20.9321    8.8232  H     
45   H         2.3135   18.5369    5.2557  H     
46   H         7.3910   18.1172    8.4620  H     
47   H         2.5992   17.6379    2.2660  H     
48   H         3.0430   16.9630    3.8629  H     
49   H         2.6775   19.1316    7.5546  H     
50   H        13.4953   17.3789   15.4128  H     
51   H        15.9079   14.1042   12.4210  H     
52   H         3.1964   17.6195   12.8129  H     
53   H         1.8016   16.9841   11.9231  H     
54   H         2.0288   18.7364   12.0708  H     
55   H        15.2453   14.6493   14.6665  H     
56   H        14.8656   15.2051   10.5352  H     
57   H         9.5518   19.1402    9.2157  H     
58   H         9.1291   18.4571   10.7927  H     
59   H        12.1955   16.8538    8.7430  H     
60   H        12.4513   15.2914    9.5346  H     
61   H         9.7961   19.2070   12.7007  H     
62   H        10.6671   20.1295   11.4586  H     
63   H        11.0636   20.3703   13.1777  H     
64   H         8.7585   16.2326    9.1271  H     
65   H        10.0250   17.0921    8.2308  H     
66   H        10.3330   15.2791   10.3758  H     
67   H        10.5744   16.8183   11.1824  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   10 2
     4    2    4 1
     5    2   12 1
     6    2   13 2
     7    3   17 2
     8    3   25 1
     9    4   18 2
    10    4   26 1
    11    5    6 1
    12    5   19 2
    13    5   23 am
    14    6    7 1
    15    6   14 1
    16    7    9 am
    17    8   15 1
    18    8   22 2
    19    9   20 2
    20    9   32 1
    21   10   16 1
    22   11   21 2
    23   11   24 1
    24   11   28 1
    25   12   29 1
    26   12   33 2
    27   13   30 1
    28   13   34 1
    29   14   16 1
    30   15   24 1
    31   16   27 2
    32   22   27 1
    33   23   35 1
    34   26   37 1
    35   30   36 1
    36   31   33 1
    37   31   34 2
    38   35   38 1
    39   36   39 1
    40   38   39 1
    41    6   40 1
    42    7   41 1
    43   10   42 1
    44   14   43 1
    45   14   44 1
    46   22   45 1
    47   23   46 1
    48   24   47 1
    49   24   48 1
    50   27   49 1
    51   29   50 1
    52   31   51 1
    53   32   52 1
    54   32   53 1
    55   32   54 1
    56   33   55 1
    57   34   56 1
    58   35   57 1
    59   35   58 1
    60   36   59 1
    61   36   60 1
    62   37   61 1
    63   37   62 1
    64   37   63 1
    65   38   64 1
    66   38   65 1
    67   39   66 1
    68   39   67 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6766
  Crash		| -3.3902
  Polar		| 7.1361
  FragIndex	| 1
  FragRMSD	| 0.352