@<TRIPOS>MOLECULE
BindingDB_50169768
 71 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       -18.8161  -16.4465   56.3433  N     
2    C       -18.0416  -17.5002   55.9804  C     
3    C       -18.1768  -15.3766   56.8771  C     
4    C       -18.4831  -18.7140   55.4790  C     
5    S       -16.4105  -17.0654   56.3147  S     
6    C       -19.2224  -21.5756   56.2017  C     
7    C       -16.7902  -15.5185   56.9531  C     
8    N       -19.9627  -20.6455   55.5949  N     
9    C       -18.8952  -14.2366   57.2738  C     
10   C       -17.7978  -24.3428   54.8768  C     
11   C       -19.8604  -19.2029   55.6269  C     
12   C       -19.5731  -22.9855   56.0442  C     
13   N       -18.8067  -23.4520   54.9264  N     
14   O       -17.7332  -19.2775   54.6777  O     
15   O       -18.2190  -21.2174   56.8205  O     
16   O       -17.3114  -24.6869   53.6577  O     
17   O       -18.2625  -13.2188   57.9104  O     
18   O       -17.2919  -24.9543   55.9841  O     
19   C       -19.6751  -23.8892   57.3619  C     
20   O       -20.2217  -14.1529   56.9835  O     
21   C       -16.5067  -26.1502   56.0383  C     
22   C       -15.2854  -26.1698   55.2173  C     
23   C       -20.6615  -18.6730   56.8682  C     
24   C       -20.8177  -24.9566   57.3362  C     
25   C       -21.1428  -13.0930   57.2866  C     
26   C       -14.6157  -27.3916   54.9882  C     
27   C       -14.6950  -24.9813   54.7502  C     
28   C       -21.8053  -17.6671   56.5615  C     
29   C       -23.0123  -18.2609   55.7817  C     
30   C       -20.2728  -26.4046   57.5475  C     
31   C       -21.9318  -24.6752   58.3855  C     
32   C       -22.4619  -13.6726   57.8278  C     
33   C       -24.1141  -17.2112   55.5195  C     
34   C       -13.4296  -27.4303   54.2389  C     
35   C       -13.5225  -25.0180   53.9769  C     
36   C       -12.8889  -26.2452   53.7005  C     
37   H       -16.1108  -14.8471   57.3259  H     
38   H       -20.7451  -20.9858   55.1294  H     
39   H       -20.3740  -18.8778   54.7183  H     
40   H       -20.5839  -22.9320   55.6208  H     
41   H       -19.0355  -23.0699   54.0687  H     
42   H       -18.7598  -24.4530   57.5972  H     
43   H       -19.8559  -23.2369   58.2340  H     
44   H       -16.2390  -26.3094   57.0885  H     
45   H       -17.1539  -26.9914   55.7532  H     
46   H       -21.1121  -19.5063   57.4182  H     
47   H       -19.9704  -18.2045   57.5803  H     
48   H       -21.2991  -24.9418   56.3514  H     
49   H       -20.7281  -12.3952   58.0239  H     
50   H       -21.3439  -12.5367   56.3638  H     
51   H       -14.9844  -28.2794   55.3259  H     
52   H       -15.1293  -24.0828   54.9405  H     
53   H       -22.1715  -17.2823   57.5158  H     
54   H       -21.4170  -16.8245   55.9906  H     
55   H       -22.6818  -18.6461   54.8130  H     
56   H       -23.4432  -19.0910   56.3506  H     
57   H       -19.6032  -26.6651   56.7256  H     
58   H       -21.0719  -27.1578   57.5618  H     
59   H       -19.7167  -26.4847   58.4920  H     
60   H       -21.5396  -24.7246   59.3992  H     
61   H       -22.7296  -25.4199   58.2844  H     
62   H       -22.3771  -23.6822   58.2380  H     
63   H       -22.8740  -14.3929   57.1251  H     
64   H       -23.1863  -12.8696   57.9786  H     
65   H       -22.2797  -14.1628   58.7761  H     
66   H       -24.5112  -16.8375   56.4660  H     
67   H       -24.9334  -17.6729   54.9589  H     
68   H       -23.7241  -16.3737   54.9435  H     
69   H       -12.9507  -28.3346   54.0669  H     
70   H       -13.1249  -24.1514   53.5934  H     
71   H       -12.0330  -26.2758   53.1285  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    2    4 1
     4    2    5 1
     5    3    7 2
     6    3    9 1
     7    4   11 1
     8    4   14 2
     9    5    7 1
    10    6    8 am
    11    6   12 1
    12    6   15 2
    13    8   11 1
    14    9   17 2
    15    9   20 1
    16   10   13 am
    17   10   16 2
    18   10   18 1
    19   11   23 1
    20   12   13 1
    21   12   19 1
    22   18   21 1
    23   19   24 1
    24   20   25 1
    25   21   22 1
    26   22   26 1
    27   22   27 2
    28   23   28 1
    29   24   30 1
    30   24   31 1
    31   25   32 1
    32   26   34 2
    33   27   35 1
    34   28   29 1
    35   29   33 1
    36   34   36 1
    37   35   36 2
    38    7   37 1
    39    8   38 1
    40   11   39 1
    41   12   40 1
    42   13   41 1
    43   19   42 1
    44   19   43 1
    45   21   44 1
    46   21   45 1
    47   23   46 1
    48   23   47 1
    49   24   48 1
    50   25   49 1
    51   25   50 1
    52   26   51 1
    53   27   52 1
    54   28   53 1
    55   28   54 1
    56   29   55 1
    57   29   56 1
    58   30   57 1
    59   30   58 1
    60   30   59 1
    61   31   60 1
    62   31   61 1
    63   31   62 1
    64   32   63 1
    65   32   64 1
    66   32   65 1
    67   33   66 1
    68   33   67 1
    69   33   68 1
    70   34   69 1
    71   35   70 1
    72   36   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.7123
  Crash		| -1.9516
  Polar		| 0.9321
  FragIndex	| 1
  FragRMSD	| 0.859