NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.9918  -70.4046   87.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8937  -71.3483   87.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2441  -71.7684   85.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6265  -71.1685   84.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9978  -71.6101   83.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4027  -71.0347   82.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4477  -70.0310   82.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0820  -69.5953   83.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6716  -70.1632   84.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3092  -69.7263   86.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4726  -68.8403   86.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1377  -68.6063   83.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.7330  -71.4329   81.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9737  -68.4008   84.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.4073  -72.1305   81.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.2162  -68.8453   89.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9791  -68.5090   90.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2514  -69.3713   91.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7525  -70.5672   91.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9918  -70.9038   89.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7304  -70.0490   88.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0433  -69.0027   92.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4935  -69.6766   93.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.64090

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.9105  -69.9315   86.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7731  -70.9845   87.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7044  -70.9564   88.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7724  -69.7334   89.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7000  -69.7275   90.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7635  -68.5134   91.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8977  -67.3128   90.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9693  -67.3256   89.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9063  -68.5378   88.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9783  -68.5881   86.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0932  -67.5456   86.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1015  -66.1134   88.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.6968  -68.4578   92.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1435  -66.2699   87.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.6011  -69.3572   92.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.8510  -69.7765   83.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8859  -69.9600   82.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0264  -70.4797   82.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1377  -70.8185   82.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1012  -70.6360   84.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9556  -70.1171   84.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0169  -70.6409   80.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.8845  -70.9744   80.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.49271

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.6583  -69.5096   87.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0007  -68.6394   86.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9135  -68.6665   85.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.5506  -69.6865   84.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4488  -69.6955   83.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0758  -70.7085   82.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7987  -71.7061   83.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8963  -71.6914   84.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2712  -70.6802   85.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3532  -70.6343   86.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9806  -71.5021   87.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6210  -72.6984   85.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0042  -70.7589   81.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6103  -72.5633   86.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.4718  -70.0129   80.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.0230  -70.3163   89.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0049  -70.1719   91.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6183  -69.0730   91.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2538  -68.1132   90.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2698  -68.2577   89.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6507  -69.3586   88.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5772  -68.9729   92.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0732  -68.1830   93.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.41377

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   45.0502  -70.2024   87.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5233  -69.0558   87.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4046  -68.6229   89.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7442  -69.4356   90.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6353  -68.9768   91.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9755  -69.7623   92.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4261  -70.9917   92.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5381  -71.4434   90.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1990  -70.6657   89.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3363  -71.1126   88.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8655  -72.1941   88.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9771  -72.6593   90.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8444  -69.3563   93.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1257  -72.8503   89.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.2717  -68.4909   93.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.0003  -69.5974   85.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1965  -69.9160   83.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6665  -71.1753   83.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9472  -72.1248   84.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7488  -71.8055   85.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2686  -70.5394   86.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8442  -71.4426   81.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.2086  -72.3380   81.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.30441

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.9267  -70.5148   87.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1951  -71.4672   88.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7699  -71.4798   89.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1094  -70.4126   90.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6666  -70.4452   91.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9824  -69.3873   92.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7298  -68.3043   92.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1682  -68.2779   90.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8585  -69.3334   89.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3051  -69.3379   88.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9631  -68.3950   88.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.8994  -67.1868   90.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.5722  -69.3749   93.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1443  -67.3007   89.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.0611  -70.1804   93.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.6906  -71.8704   85.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0525  -71.9853   84.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0182  -70.8660   83.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6253  -69.6297   84.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2649  -69.5153   85.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2976  -70.6334   86.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3784  -71.0242   82.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.2717  -70.1749   81.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.25181

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   36.9164  -77.7046   83.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6925  -78.2541   83.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4937  -77.5896   83.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5260  -76.2194   83.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2963  -75.5638   83.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2711  -74.1735   83.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4499  -73.4338   83.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6725  -74.0935   83.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7145  -75.4906   83.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9893  -76.2205   83.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0465  -75.5964   83.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7960  -73.3115   83.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0951  -73.4899   82.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5801  -73.9023   83.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3563  -74.1206   82.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.7491  -78.7672   84.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8952  -79.5615   84.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4138  -80.1481   83.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8042  -79.9563   82.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6579  -79.1596   82.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1193  -78.5518   83.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5326  -80.9157   83.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7580  -81.2880   82.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.20192

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   45.0894  -68.9928   88.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1772  -70.3278   88.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6215  -71.2605   87.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9037  -70.8027   86.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3480  -71.7674   85.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6104  -71.3580   84.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4212  -70.0068   84.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9779  -69.0501   85.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7226  -69.4456   86.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3257  -68.4612   87.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1797  -67.2617   86.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7565  -67.7382   84.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0491  -72.2630   83.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1988  -67.1768   85.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.2587  -73.1621   83.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.8747  -67.3569   88.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5141  -66.5299   89.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0337  -66.4514   91.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9204  -67.1857   91.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2821  -68.0147   90.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7544  -68.1137   89.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6875  -65.6314   91.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.2236  -65.6476   92.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-8.05124

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   43.9010  -69.5400   86.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1155  -70.0808   86.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9602  -70.5599   85.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5438  -70.4798   84.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4179  -70.9719   83.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0456  -70.9147   82.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8198  -70.3764   81.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9529  -69.8875   82.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3129  -69.9373   84.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4213  -69.4290   85.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3347  -68.9449   84.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7625  -69.3712   82.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8655  -71.3825   81.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2523  -69.0694   83.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   47.6828  -71.7248   81.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.2466  -69.9204   88.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4890  -69.4619   89.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5962  -68.1378   89.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4517  -67.2608   89.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2084  -67.7203   88.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1115  -69.0545   87.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8395  -67.7339   90.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0428  -66.8041   91.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-7.92032

$$$$
NP009


 23 25  0  0  0  0  0  0  0  0999 V2000
   43.5896  -72.7902   84.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1309  -72.3597   85.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2210  -72.9935   86.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7208  -74.1998   86.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7978  -74.8274   87.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2590  -76.0540   86.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6269  -76.6584   85.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5477  -76.0275   84.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0988  -74.7945   85.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0751  -74.1000   84.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4225  -74.6092   83.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8689  -76.6711   83.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3549  -76.7042   87.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5199  -76.1166   83.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.1899  -76.1801   88.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.9451  -72.0900   84.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8876  -71.3381   83.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4724  -70.5005   82.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1274  -70.4019   82.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1845  -71.1535   82.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5815  -72.0031   83.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4259  -69.7865   81.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9993  -69.2783   81.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
  8 12  1  0  0  0
  6 13  1  0  0  0
 18 22  1  0  0  0
 21 16  1  0  0  0
 10  1  1  0  0  0
  9  4  1  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 22 23  1  0  0  0
M  END
> <minimizedAffinity>
-7.90757

$$$$
