NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   34.2676  -21.2227   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2189  -20.7461    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9559  -21.5194    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9754  -21.1195    0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9271  -22.7626   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7790  -23.5584   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7877  -24.7358   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9516  -25.1070   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0995  -24.3215   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0844  -23.1437   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2419  -22.4090   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0089  -26.2502   -2.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6097  -23.2411    0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2395  -19.5812    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1480  -26.6996   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7399  -22.3978    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.3529  -19.5236    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2831  -20.2042    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5165  -19.5444    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0466  -19.2174   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3568  -19.5403   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1332  -20.1953   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5812  -20.5459   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8838  -19.2112   -2.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2460  -18.5737   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7301  -18.7691   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.6067  -18.4283    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.77265

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   34.7690  -21.3523   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6572  -22.5410   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3416  -23.2211   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1971  -24.3071   -1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2374  -22.5527   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9598  -23.1186   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9322  -22.4539    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1948  -21.2230    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4632  -20.6516    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4879  -21.3220    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7167  -20.7138    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2217  -20.5347    1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6473  -24.3243   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6893  -23.1743   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3931  -21.0417    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4525  -24.6807   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2936  -23.9895   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5954  -20.1577    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7751  -19.4042    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3843  -19.0595   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8253  -19.4573   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6557  -20.2055   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0263  -20.5753   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4292  -19.1103   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5373  -18.3259   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2174  -18.5992   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8068  -18.1360    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.62079

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   32.1214  -23.3604   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5858  -22.4568    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4108  -21.2973    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9583  -20.4487    1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7685  -21.2073   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6245  -20.1524    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9105  -20.0989   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3288  -21.1065   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4838  -22.1605   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1977  -22.2089   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4075  -23.2681   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5780  -21.0976   -1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2647  -19.1368    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2995  -22.5235    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0541  -20.3101   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.3403  -19.2916    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1923  -21.7150    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0014  -24.5106   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3133  -25.6465   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0151  -26.8278   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3838  -26.8789   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0731  -25.7560   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3874  -24.5469   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0663  -28.0468   -2.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4024  -27.9712   -2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3863  -28.6803   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4596  -27.7749   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.60683

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   31.6773  -23.1302   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9313  -22.6413   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1866  -21.3681    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3180  -20.8887    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0491  -20.7156    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1899  -19.5081    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0851  -18.9155    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8444  -19.5407    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6944  -20.7429    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8040  -21.3311    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6000  -22.5147   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7342  -18.9995    2.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3850  -18.8519    1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0161  -23.2568   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9820  -18.1719    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0760  -19.3747    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.7854  -22.6871   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9914  -24.6531   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6490  -25.8668   -2.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6280  -26.8349   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9308  -26.5994   -2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2780  -25.3976   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3080  -24.3989   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8876  -27.5593   -2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3586  -28.0400   -3.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4176  -28.2975   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4192  -28.0492   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.54676

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   31.4768  -24.1684   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7713  -23.3150   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4470  -22.0999    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8376  -21.2944    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8515  -21.9033   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5756  -20.7895    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9111  -20.6346   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5114  -21.6005   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7987  -22.7125   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4621  -22.8623   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8078  -23.9750   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8155  -21.4928   -1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0351  -19.8110    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4402  -23.4828   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1867  -20.6742   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0949  -20.0376    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2037  -22.6893    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.7044  -26.5219   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1536  -27.6777   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7948  -27.7108   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9947  -26.6067   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5338  -25.4570   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9034  -25.4029   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6588  -26.6461   -2.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1961  -28.8086   -3.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5155  -27.5360   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.8762  -29.4930   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.54267

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   31.3494  -20.0436    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3565  -20.9241    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6739  -22.1785    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7960  -23.0095   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0588  -22.3824   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4544  -23.5327   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7815  -23.6933   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7041  -22.6964   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3199  -21.5480   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9898  -21.3926   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6664  -20.2434    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0138  -22.8084   -1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5897  -24.5426   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0482  -20.7490    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1422  -23.6534   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6959  -24.3077   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5794  -21.5656    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8535  -18.4757    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6445  -17.2734    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7243  -16.3622    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0188  -16.6448    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2213  -17.8350    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1541  -18.7681    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119  -15.7441    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4746  -15.1709    3.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1432  -15.0017    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0463  -15.1153    4.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.23268

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   30.0101  -25.8987   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4835  -27.1586   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6584  -28.2316   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0553  -29.3950   -2.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3686  -27.8512   -3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5172  -28.7942   -3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2968  -28.3961   -4.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9391  -27.0514   -4.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7800  -26.1054   -3.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -26.5100   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7896  -25.5373   -2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553  -26.6137   -4.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8193  -30.1270   -3.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7069  -27.5270   -1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748  -27.3713   -5.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7017  -30.2705   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.7826  -28.4897   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1077  -24.5235   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8060  -23.4406   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1462  -22.5802   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8092  -22.7963   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1099  -23.8680   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7523  -24.7462   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1683  -21.9471    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7709  -21.5049    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8473  -21.2863    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.6873  -21.4821   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.07284

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   32.8696  -22.4954   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6670  -22.0814   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5036  -22.9816   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3885  -22.6418    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7369  -24.2748   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7003  -25.1902   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9590  -26.4121   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2592  -26.7075   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2977  -25.8029   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0325  -24.5810   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0916  -23.7283   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5617  -27.8901   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4056  -24.9511   -0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4379  -20.8686    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7518  -28.4230   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3623  -24.0649   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4859  -20.8739    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2742  -22.0103   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4422  -21.2527   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4400  -20.1731   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2910  -19.8531    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1285  -20.5996    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1026  -21.6899   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2985  -18.7913    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5471  -19.3939    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2043  -18.4286    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2566  -19.7332   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.05794

$$$$
NP004


 27 29  0  0  0  0  0  0  0  0999 V2000
   34.1926  -21.6656   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4602  -20.7179    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7049  -19.9281    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9852  -19.0521    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5735  -20.2318   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7720  -19.5436   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5739  -19.8591   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1659  -20.8650   -3.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9744  -21.5554   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1760  -21.2354   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0134  -21.9457   -1.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9166  -21.2094   -4.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2197  -18.5471   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6397  -20.4120    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7109  -20.6491   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.5642  -18.4222    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794  -19.6649    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.9664  -23.8152   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8011  -24.5911   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6348  -24.0477   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6275  -22.7476   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7797  -21.9721   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9743  -22.5029   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4742  -22.2189    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4644  -24.7528   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8147  -22.9347    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6312  -25.6375   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23  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
  2 14  1  0  0  0
 21 24  1  0  0  0
 20 25  1  0  0  0
 23 18  1  0  0  0
 11  1  1  0  0  0
 10  5  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
M  END
> <minimizedAffinity>
-10.02258

$$$$
