NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.9945  -70.2063   87.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2632  -70.9426   88.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1588  -70.5183   89.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5089  -71.1597   90.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8693  -69.2925   89.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8377  -68.8026   91.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5255  -67.6363   91.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2420  -66.9658   90.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2812  -67.4433   89.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5892  -68.6134   88.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6593  -69.0411   87.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9024  -65.8279   90.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1508  -69.4199   92.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.3612  -65.4649   90.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.7155  -70.2217   91.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.6193  -69.6361   84.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7642  -69.9705   83.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4289  -71.2466   83.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9521  -72.1981   84.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8066  -71.8616   85.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1312  -70.5745   85.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5867  -71.5299   81.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3158  -72.4492   81.6877 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-9.35065

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   45.2758  -69.4503   88.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5606  -70.5242   88.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1095  -71.4652   87.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4472  -72.4582   87.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4839  -71.1641   86.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1039  -71.9922   85.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4783  -71.6720   83.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2311  -70.5245   83.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6163  -69.6914   84.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2381  -70.0177   85.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6437  -69.1645   86.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5765  -70.2462   82.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3647  -73.1311   85.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0923  -69.4233   82.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1747  -73.2336   86.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.7823  -67.5719   88.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2509  -66.6342   89.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7005  -66.5880   91.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6853  -67.4635   91.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2178  -68.4025   90.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7650  -68.4737   89.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1870  -65.6573   91.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7141  -65.7398   92.7262 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.90334

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   45.2018  -69.5483   87.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7088  -68.3306   87.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6472  -67.7910   89.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0897  -66.6805   89.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0297  -68.6385   90.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9183  -68.2199   91.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3253  -69.0529   92.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8463  -70.3008   91.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9515  -70.7297   90.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5475  -69.8900   89.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6273  -70.3601   88.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2717  -71.0858   92.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3709  -67.0052   91.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9791  -71.9200   92.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.7636  -66.5273   91.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.4845  -69.3396   84.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5344  -69.8928   83.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3482  -71.2585   83.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1147  -72.0841   84.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0640  -71.5288   85.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2408  -70.1488   86.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4059  -71.7557   82.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2592  -72.7151   82.2813 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.26752

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   37.3547  -77.3551   83.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0675  -77.7280   83.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0284  -76.6926   83.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8371  -76.9800   83.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4776  -75.2961   83.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5716  -74.2345   83.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0372  -72.9230   83.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4074  -72.6800   83.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3204  -73.7287   83.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8475  -75.0420   83.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7882  -76.0390   83.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8222  -71.3815   83.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2158  -74.4144   83.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7923  -71.3526   83.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0312  -75.3801   83.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.0848  -78.5839   84.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1118  -79.5258   84.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4996  -80.2404   83.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8755  -80.0315   82.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480  -79.0875   82.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4444  -78.3465   83.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5050  -81.1496   83.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6689  -81.5700   82.9136 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.22053

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.9050  -70.4827   87.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2889  -69.3401   87.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0429  -69.1603   89.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3678  -68.1321   89.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3876  -70.2652   89.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1052  -70.1959   91.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4817  -71.2652   91.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1435  -72.3988   91.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4197  -72.4804   89.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0454  -71.4050   89.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2960  -71.5359   87.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5335  -73.4234   91.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4146  -69.1078   92.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3497  -74.1447   91.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.8478  -68.4365   91.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.7600  -71.9553   85.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9583  -72.2003   83.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5223  -71.2167   82.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8906  -69.9879   83.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6924  -69.7443   84.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1315  -70.7271   85.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6968  -71.4980   81.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0971  -70.7267   81.2322 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.16580

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   37.1634  -75.7164   83.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1090  -74.7835   83.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5191  -75.1958   83.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4212  -74.3837   83.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8027  -76.6249   83.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1088  -77.1232   83.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3369  -78.4860   83.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2568  -79.3439   83.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9509  -78.8601   82.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7283  -77.4923   83.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4232  -77.0666   83.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5229  -80.6715   82.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2069  -76.3271   83.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6883  -81.1545   82.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9008  -75.3980   83.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3447  -74.0248   83.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9937  -73.6753   83.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0221  -74.6642   83.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3780  -76.0005   83.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7311  -76.3489   83.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7314  -75.3652   83.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7169  -74.2786   83.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1539  -75.0671   83.1256 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.10335

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   44.8388  -70.1959   87.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5233  -69.0547   87.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7402  -68.1797   88.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3531  -67.1224   88.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1886  -68.6245   90.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3361  -67.8661   91.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7976  -68.3220   92.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1139  -69.5346   92.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9604  -70.2997   91.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5028  -69.8375   90.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3244  -70.6292   88.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6011  -69.9450   93.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9974  -66.6683   91.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1492  -70.7966   93.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.3234  -66.4725   90.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.3903  -71.8368   86.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1389  -72.7093   85.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0872  -72.8656   84.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2849  -72.1611   84.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5357  -71.2885   85.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5952  -71.1207   86.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8002  -73.7262   83.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.5459  -73.7350   82.8535 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.10279

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   36.5413  -76.7830   83.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4137  -78.1176   83.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6249  -78.9481   83.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5636  -80.1724   83.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9146  -78.2486   83.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1267  -78.9434   83.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3298  -78.2434   83.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3143  -76.8513   83.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1135  -76.1473   83.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9100  -76.8548   83.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7550  -76.1139   83.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5140  -76.2037   83.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2017  -80.3097   83.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3621  -75.2446   83.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.2864  -80.6695   83.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5385  -74.5070   83.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4353  -73.6519   83.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1519  -74.1796   83.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9509  -75.5511   83.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0565  -76.4060   83.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3641  -75.8947   83.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1049  -73.3093   83.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2761  -73.8135   83.1258 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.08310

$$$$
NP006


 23 25  0  0  0  0  0  0  0  0999 V2000
   35.5592  -78.6757   83.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8647  -78.3700   83.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2646  -76.9616   83.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4443  -76.6296   83.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1895  -75.9666   83.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4605  -74.6008   83.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4127  -73.6879   83.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0986  -74.1459   83.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8153  -75.5038   83.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8703  -76.4148   83.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5374  -77.7412   83.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1015  -73.2195   83.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7312  -74.0949   83.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2411  -73.6690   83.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.3647  -74.8442   83.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4971  -80.7167   82.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0594  -82.0389   82.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2220  -82.7236   83.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8184  -82.1091   84.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2553  -80.7847   84.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0938  -80.0693   83.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7813  -84.0117   83.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9583  -84.3621   84.8191 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  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  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
 11  1  1  0  0  0
 10  5  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>
-8.00624

$$$$
