@<TRIPOS>MOLECULE
BindingDB_18512
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.4258    3.9177   57.8523  C     
2    C        29.2008    4.6595   55.6159  C     
3    N        29.7920    3.8718   56.5453  N     
4    N        28.2161    5.4987   56.0027  N     
5    N        30.1020    3.1076   58.6866  N     
6    N        29.5723    4.6507   54.3291  N     
7    C        28.3862    4.7863   58.2755  C     
8    C        28.0010    4.8378   59.6397  C     
9    C        27.2171    4.9222   62.3626  C     
10   C        28.3929    5.5698   61.9438  C     
11   C        28.7817    5.5284   60.5929  C     
12   C        26.8246    4.1920   60.0735  C     
13   C        26.4335    4.2349   61.4218  C     
14   Cl       26.7358    4.9798   63.9831  Cl    
15   C        27.7662    5.5944   57.2781  C     
16   C        26.6980    6.6080   57.5144  C     
17   C        25.4711    6.4385   56.5812  C     
18   H        29.9406    3.1197   59.6420  H     
19   H        30.7980    2.5347   58.3361  H     
20   H        29.1616    5.2667   53.6941  H     
21   H        30.2673    4.0443   54.0338  H     
22   H        28.9702    6.0738   62.6219  H     
23   H        29.6348    6.0142   60.3091  H     
24   H        26.2389    3.6909   59.4049  H     
25   H        25.5748    3.7595   61.7139  H     
26   H        26.3420    6.5918   58.5447  H     
27   H        27.1227    7.5989   57.3380  H     
28   H        25.7586    6.5916   55.5406  H     
29   H        24.7086    7.1784   56.8342  H     
30   H        25.0416    5.4410   56.6824  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 1
     3    1    7 2
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    4   15 2
     8    7    8 1
     9    7   15 1
    10    8   11 1
    11    8   12 2
    12    9   10 1
    13    9   13 2
    14    9   14 1
    15   10   11 2
    16   12   13 1
    17   15   16 1
    18   16   17 1
    19    5   18 1
    20    5   19 1
    21    6   20 1
    22    6   21 1
    23   10   22 1
    24   11   23 1
    25   12   24 1
    26   13   25 1
    27   16   26 1
    28   16   27 1
    29   17   28 1
    30   17   29 1
    31   17   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4908
  Crash		| -0.4798
  Polar		| 2.7728
  FragIndex	| 1
  FragRMSD	| 0.225

@<TRIPOS>MOLECULE
BindingDB_18775
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.3681    5.4978   61.8994  C     
2    C        28.7445    5.4288   60.5448  C     
3    C        27.9223    4.7682   59.6082  C     
4    C        26.7142    4.1911   60.0506  C     
5    C        26.3394    4.2585   61.4045  C     
6    C        27.1707    4.9050   62.3355  C     
7    C        28.2946    4.7144   58.2408  C     
8    C        29.4458    3.9973   57.8246  C     
9    C        29.1350    4.7152   55.5889  C     
10   C        27.5594    5.4015   57.2368  C     
11   N        30.2062    3.2776   58.6697  N     
12   N        29.5575    4.7823   54.3185  N     
13   N        29.8301    4.0226   56.5221  N     
14   N        28.0140    5.3751   55.9560  N     
15   Cl       26.7126    4.9899   63.9620  Cl    
16   C        26.3348    6.1892   57.5101  C     
17   H        28.9768    5.9789   62.5664  H     
18   H        29.6227    5.8642   60.2479  H     
19   H        26.0955    3.7216   59.3869  H     
20   H        25.4555    3.8395   61.7048  H     
21   H        30.9739    2.7936   58.3320  H     
22   H        29.9966    3.2300   59.6149  H     
23   H        29.0846    5.3404   53.6754  H     
24   H        30.3659    4.3166   54.0516  H     
25   H        25.5565    5.5457   57.9302  H     
26   H        25.9428    6.6452   56.5986  H     
27   H        26.5615    6.9863   58.2211  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   15 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   16 1
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   16   25 1
    27   16   26 1
    28   16   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8911
  Crash		| -0.4531
  Polar		| 2.8544
  FragIndex	| 1
  FragRMSD	| 0.917

@<TRIPOS>MOLECULE
BindingDB_18779
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        26.4530    4.2484   61.4738  C     
2    C        26.8234    4.2089   60.1158  C     
3    C        28.0074    4.8441   59.6759  C     
4    C        28.8097    5.5241   60.6209  C     
5    C        28.4307    5.5746   61.9764  C     
6    C        27.2487    4.9365   62.4190  C     
7    C        28.3869    4.8020   58.3109  C     
8    C        29.4140    3.9299   57.8696  C     
9    C        29.1616    4.6782   55.6333  C     
10   C        27.7465    5.5997   57.3224  C     
11   N        30.0935    3.1109   58.6916  N     
12   N        29.5424    4.6958   54.3475  N     
13   N        29.7709    3.8989   56.5574  N     
14   N        28.1614    5.4925   56.0334  N     
15   C        26.6636    6.5891   57.5628  C     
16   C        25.4835    6.4063   56.5878  C     
17   C        26.8254    4.9824   63.8386  C     
18   H        25.5992    3.7736   61.7672  H     
19   H        26.2236    3.7195   59.4499  H     
20   H        29.6671    5.9995   60.3243  H     
21   H        29.0272    6.0777   62.6379  H     
22   H        30.7830    2.5428   58.3356  H     
23   H        29.9426    3.1206   59.6499  H     
24   H        29.1296    5.3233   53.7251  H     
25   H        30.2722    4.1288   54.0465  H     
26   H        26.2804    6.5185   58.5853  H     
27   H        27.0707    7.5963   57.4503  H     
28   H        25.8207    6.5280   55.5547  H     
29   H        24.7150    7.1539   56.7896  H     
30   H        25.0428    5.4174   56.6993  H     
31   H        25.8316    5.4317   63.9162  H     
32   H        27.5079    5.5691   64.4587  H     
33   H        26.7837    3.9696   64.2440  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
    32   17   31 1
    33   17   32 1
    34   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2161
  Crash		| -0.4395
  Polar		| 2.8664
  FragIndex	| 1
  FragRMSD	| 0.250

@<TRIPOS>MOLECULE
BindingDB_18781
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        26.3370    4.3855   61.3667  C     
2    C        26.7145    4.2345   60.0202  C     
3    C        27.9499    4.7522   59.5668  C     
4    C        28.8124    5.4028   60.4837  C     
5    C        28.4298    5.5469   61.8284  C     
6    C        27.1902    5.0449   62.2696  C     
7    C        28.3118    4.6734   58.2007  C     
8    C        29.4439    3.9228   57.7900  C     
9    C        29.1635    4.6600   55.5584  C     
10   C        27.5946    5.3913   57.2045  C     
11   N        30.1860    3.1892   58.6376  N     
12   N        29.5839    4.7246   54.2831  N     
13   N        29.8301    3.9348   56.4879  N     
14   N        28.0654    5.3567   55.9278  N     
15   C        26.3321    6.1282   57.4951  C     
16   C        25.8804    7.1433   56.4153  C     
17   Br       26.6691    5.2884   64.0341  Br    
18   H        25.4372    4.0271   61.6962  H     
19   H        26.0806    3.7606   59.3723  H     
20   H        29.7098    5.7934   60.1725  H     
21   H        29.0526    6.0309   62.4820  H     
22   H        30.9544    2.7021   58.2993  H     
23   H        29.9815    3.1513   59.5845  H     
24   H        29.1180    5.2977   53.6490  H     
25   H        30.3755    4.2368   54.0034  H     
26   H        25.5270    5.3947   57.6227  H     
27   H        26.4520    6.6744   58.4406  H     
28   H        26.6006    7.9617   56.3596  H     
29   H        24.9018    7.5591   56.6742  H     
30   H        25.8065    6.6600   55.4355  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6200
  Crash		| -0.7398
  Polar		| 2.7601
  FragIndex	| 1
  FragRMSD	| 0.419

@<TRIPOS>MOLECULE
BindingDB_18783
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        26.3213    4.4893   61.1709  C     
2    C        26.7910    4.4017   59.8451  C     
3    C        28.0762    4.8746   59.4965  C     
4    C        28.8930    5.4351   60.5022  C     
5    C        28.4347    5.5184   61.8308  C     
6    C        27.1525    5.0404   62.1739  C     
7    C        28.5304    4.7932   58.1525  C     
8    C        29.5485    3.8758   57.7808  C     
9    C        29.4145    4.5645   55.5198  C     
10   C        27.9725    5.5971   57.1120  C     
11   N        30.1575    3.0544   58.6545  N     
12   N        29.8318    4.5060   54.2484  N     
13   N        29.9532    3.7879   56.4891  N     
14   N        28.4423    5.4340   55.8495  N     
15   C        26.9368    6.6499   57.2878  C     
16   C        25.6756    6.3837   56.4375  C     
17   Cl       24.7516    3.9348   61.5050  Cl    
18   Cl       26.6649    5.1463   63.7977  Cl    
19   H        26.1884    3.9887   59.1269  H     
20   H        29.8223    5.7930   60.2765  H     
21   H        29.0386    5.9271   62.5438  H     
22   H        30.8441    2.4520   58.3370  H     
23   H        29.9538    3.0810   59.6041  H     
24   H        29.4550    5.1108   53.5855  H     
25   H        30.5396    3.8925   54.0035  H     
26   H        26.6432    6.7498   58.3343  H     
27   H        27.3600    7.6144   56.9908  H     
28   H        25.9275    6.3449   55.3755  H     
29   H        24.9488    7.1832   56.5925  H     
30   H        25.2141    5.4347   56.7211  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   17 1
     4    2    3 2
     5    3    4 1
     6    3    7 1
     7    4    5 2
     8    5    6 1
     9    6   18 1
    10    7    8 1
    11    7   10 2
    12    8   11 1
    13    8   13 2
    14    9   12 1
    15    9   13 1
    16    9   14 2
    17   10   14 1
    18   10   15 1
    19   15   16 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5536
  Crash		| -0.5193
  Polar		| 2.3226
  FragIndex	| 1
  FragRMSD	| 0.591

@<TRIPOS>MOLECULE
BindingDB_18785
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        26.3172    4.5076   61.3610  C     
2    C        26.7077    4.3844   60.0130  C     
3    C        27.9671    4.8553   59.5816  C     
4    C        28.8369    5.4357   60.5305  C     
5    C        28.4488    5.5548   61.8776  C     
6    C        27.1904    5.0913   62.2961  C     
7    C        28.3480    4.7677   58.2168  C     
8    C        29.4157    3.9280   57.8055  C     
9    C        29.1753    4.6445   55.5596  C     
10   C        27.7064    5.5392   57.2085  C     
11   N        30.1063    3.1457   58.6549  N     
12   N        29.5826    4.6340   54.2807  N     
13   N        29.7931    3.8923   56.5009  N     
14   N        28.1475    5.4411   55.9277  N     
15   C        26.6018    6.4910   57.4680  C     
16   Cl       24.7863    3.9746   61.8492  Cl    
17   H        26.0657    3.9533   59.3430  H     
18   H        29.7540    5.7902   60.2457  H     
19   H        29.0802    5.9919   62.5527  H     
20   H        26.9153    5.1871   63.2769  H     
21   H        30.8251    2.5917   58.3190  H     
22   H        29.9192    3.1493   59.6055  H     
23   H        29.1533    5.2169   53.6286  H     
24   H        30.3292    4.0744   54.0131  H     
25   H        25.7232    5.9540   57.8260  H     
26   H        26.3199    7.0324   56.5621  H     
27   H        26.9075    7.2209   58.2195  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   16 1
     4    2    3 2
     5    3    4 1
     6    3    7 1
     7    4    5 2
     8    5    6 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18    2   17 1
    19    4   18 1
    20    5   19 1
    21    6   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   15   25 1
    27   15   26 1
    28   15   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5000
  Crash		| -0.3561
  Polar		| 2.6965
  FragIndex	| 1
  FragRMSD	| 0.255

@<TRIPOS>MOLECULE
BindingDB_18788
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.4602    5.6386   61.9556  C     
2    C        28.7913    5.5940   60.5874  C     
3    C        28.0072    4.8486   59.6832  C     
4    C        26.8811    4.1550   60.1736  C     
5    C        26.5533    4.1966   61.5417  C     
6    C        27.3458    4.9341   62.4361  C     
7    C        28.3597    4.7849   58.3088  C     
8    C        29.4009    3.9263   57.8718  C     
9    C        29.1780    4.7106   55.6493  C     
10   C        27.7306    5.6020   57.3280  C     
11   N        30.0881    3.1209   58.7010  N     
12   N        29.5776    4.7420   54.3669  N     
13   N        29.7749    3.9128   56.5640  N     
14   N        28.1754    5.5270   56.0459  N     
15   C        26.6587    6.6037   57.5766  C     
16   C        25.4596    6.4415   56.6101  C     
17   H        29.0385    6.1805   62.6045  H     
18   H        29.6133    6.1085   60.2611  H     
19   H        26.2901    3.6111   59.5394  H     
20   H        25.7362    3.6830   61.8901  H     
21   H        27.1123    4.9595   63.4325  H     
22   H        30.7973    2.5665   58.3471  H     
23   H        29.9147    3.1186   59.6545  H     
24   H        29.1671    5.3663   53.7391  H     
25   H        30.3039    4.1684   54.0658  H     
26   H        26.2739    6.5522   58.5968  H     
27   H        27.0876    7.6009   57.4405  H     
28   H        25.7708    6.6327   55.5820  H     
29   H        24.6738    7.1526   56.8687  H     
30   H        25.0548    5.4301   56.6754  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17   15   16 1
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    5   20 1
    22    6   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4000
  Crash		| -0.4390
  Polar		| 2.8985
  FragIndex	| 1
  FragRMSD	| 0.279

@<TRIPOS>MOLECULE
BindingDB_18789
 27 28 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.4541    5.5837   61.7986  C     
2    C        28.8152    5.5208   60.4403  C     
3    C        27.9771    4.8757   59.5031  C     
4    C        26.7686    4.2972   59.9560  C     
5    C        26.4125    4.3563   61.3175  C     
6    C        27.2586    4.9948   62.2409  C     
7    C        28.3672    4.7821   58.1443  C     
8    C        29.4403    3.9362   57.7561  C     
9    C        29.2422    4.6526   55.5033  C     
10   C        27.7463    5.5479   57.1249  C     
11   N        30.1136    3.1616   58.6288  N     
12   N        29.6665    4.6612   54.2297  N     
13   N        29.8420    3.8990   56.4583  N     
14   N        28.2107    5.4499   55.8527  N     
15   C        26.6376    6.4966   57.3683  C     
16   H        29.0723    6.0517   62.4682  H     
17   H        29.6942    5.9515   60.1372  H     
18   H        26.1439    3.8254   59.2962  H     
19   H        25.5437    3.9267   61.6342  H     
20   H        27.0023    5.0369   63.2262  H     
21   H        30.8323    2.5978   58.3133  H     
22   H        29.9046    3.1742   59.5760  H     
23   H        29.2421    5.2541   53.5835  H     
24   H        30.4186    4.1107   53.9567  H     
25   H        25.7623    5.9583   57.7339  H     
26   H        26.3560    7.0245   56.4553  H     
27   H        26.9394    7.2385   58.1096  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    7    8 1
     9    7   10 2
    10    8   11 1
    11    8   13 2
    12    9   12 1
    13    9   13 1
    14    9   14 2
    15   10   14 1
    16   10   15 1
    17    1   16 1
    18    2   17 1
    19    4   18 1
    20    5   19 1
    21    6   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   15   25 1
    27   15   26 1
    28   15   27 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0586
  Crash		| -0.3037
  Polar		| 2.7248
  FragIndex	| 1
  FragRMSD	| 0.668

@<TRIPOS>MOLECULE
BindingDB_50110765
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.4560    4.8462   58.2342  C     
2    N        29.8307    3.8497   56.5226  N     
3    C        29.4539    3.9226   57.8237  C     
4    C        29.2734    4.6473   55.5764  C     
5    C        27.8652    5.6548   57.2194  C     
6    N        28.3123    5.5222   55.9426  N     
7    C        28.0618    4.9228   59.6010  C     
8    C        28.8291    5.6038   60.5818  C     
9    C        28.4017    5.6172   61.9251  C     
10   C        26.8739    4.2744   59.9987  C     
11   N        30.0854    3.1022   58.6823  N     
12   N        29.6554    4.6006   54.2881  N     
13   C        27.2214    4.9608   62.3076  C     
14   Cl       30.2542    6.4452   60.1986  Cl    
15   C        26.4546    4.2928   61.3387  C     
16   Cl       26.7125    4.9847   63.9256  Cl    
17   C        26.8205    6.6947   57.4340  C     
18   C        25.5760    6.4926   56.5349  C     
19   H        28.9526    6.1116   62.6325  H     
20   H        26.3004    3.7834   59.3082  H     
21   H        30.7591    2.4948   58.3500  H     
22   H        29.9134    3.1396   59.6347  H     
23   H        29.2463    5.2079   53.6406  H     
24   H        30.3370    3.9727   53.9976  H     
25   H        25.5888    3.8170   61.6000  H     
26   H        26.4848    6.7250   58.4724  H     
27   H        27.2597    7.6702   57.2101  H     
28   H        25.8519    6.5482   55.4804  H     
29   H        24.8405    7.2732   56.7385  H     
30   H        25.1183    5.5225   56.7323  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 2
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    3   11 1
     7    4    6 2
     8    4   12 1
     9    5    6 1
    10    5   17 1
    11    7    8 1
    12    7   10 2
    13    8    9 2
    14    8   14 1
    15    9   13 1
    16   10   15 1
    17   13   15 2
    18   13   16 1
    19   17   18 1
    20    9   19 1
    21   10   20 1
    22   11   21 1
    23   11   22 1
    24   12   23 1
    25   12   24 1
    26   15   25 1
    27   17   26 1
    28   17   27 1
    29   18   28 1
    30   18   29 1
    31   18   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1980
  Crash		| -0.4316
  Polar		| 2.6638
  FragIndex	| 1
  FragRMSD	| 0.617

@<TRIPOS>MOLECULE
BindingDB_50138958
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        29.6784    3.9018   56.5545  N     
2    C        29.3383    3.8746   57.8618  C     
3    C        28.2650    4.7005   58.3057  C     
4    C        29.0818    4.6910   55.6572  C     
5    C        27.6052    5.5213   57.3377  C     
6    N        28.0676    5.4603   56.0577  N     
7    C        28.0083    4.8113   59.7088  C     
8    N        30.0791    3.0965   58.6751  N     
9    N        29.5244    4.7457   54.3939  N     
10   C        26.6236    6.6179   57.6752  C     
11   O        26.2271    9.4190   56.3502  O     
12   C        28.8242    5.6381   60.5096  C     
13   C        26.9521    4.0947   60.3230  C     
14   C        25.1547    8.4821   56.4840  C     
15   C        25.5893    6.9804   56.5793  C     
16   C        26.7332    4.2088   61.7113  C     
17   C        28.5935    5.7470   61.8928  C     
18   C        27.5449    5.0400   62.4930  C     
19   H        29.9411    3.1064   59.6475  H     
20   H        30.8274    2.6227   58.3093  H     
21   H        29.1013    5.3589   53.7585  H     
22   H        30.2925    4.2464   54.1141  H     
23   H        26.0482    6.3517   58.5654  H     
24   H        27.2217    7.4895   57.9348  H     
25   H        26.7493    9.1298   55.5373  H     
26   H        29.6105    6.1625   60.0825  H     
27   H        26.3525    3.4823   59.7505  H     
28   H        24.5455    8.7846   57.3570  H     
29   H        24.5272    8.6166   55.5927  H     
30   H        25.9586    6.7222   55.5700  H     
31   H        24.6873    6.3759   56.7180  H     
32   H        25.9593    3.6903   62.1296  H     
33   H        29.1882    6.3583   62.4498  H     
34   H        27.3744    5.1309   63.4803  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2    8 1
     5    3    5 2
     6    3    7 1
     7    4    6 2
     8    4    9 1
     9    5    6 1
    10    5   10 1
    11    7   12 2
    12    7   13 1
    13   10   15 1
    14   11   14 1
    15   12   17 1
    16   13   16 2
    17   14   15 1
    18   16   18 1
    19   17   18 2
    20    8   19 1
    21    8   20 1
    22    9   21 1
    23    9   22 1
    24   10   23 1
    25   10   24 1
    26   11   25 1
    27   12   26 1
    28   13   27 1
    29   14   28 1
    30   14   29 1
    31   15   30 1
    32   15   31 1
    33   16   32 1
    34   17   33 1
    35   18   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3217
  Crash		| -0.4970
  Polar		| 4.3896
  FragIndex	| 1
  FragRMSD	| 0.403