Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.9620   -5.3527   -5.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -3.9978   -4.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -6.2474   -4.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -3.5376   -4.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -5.7873   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -4.4324   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -5.7110   -5.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -3.3010   -5.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -7.3023   -4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.4801   -4.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -6.4922   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.0775   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.7184   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0941   -0.6758   -5.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.4600   -4.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.6533   -5.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -2.2218   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.4151   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -2.1994   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -0.0826   -6.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -1.4779   -5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.0426   -6.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -2.8297   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -1.3919   -4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -3.9334   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -3.3472   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5711   -5.5676   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -6.4119   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578   -4.1979   -2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -5.8868   -2.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -3.6728   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -4.5171   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -5.9763   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -7.4785   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -3.5403   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -6.5524   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -2.6044   -2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -4.6886   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -3.0799   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.7593   -6.5845   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -6.6472   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -5.3649   -2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -5.4907   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742   -4.2083   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -4.2709   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -7.4849   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -7.5969   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171   -5.3158   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -5.5493   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442   -3.2628   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.2748   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -2.3475   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0616    1.5447   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    1.7569   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856    0.2645   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.6892   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252   -0.8032   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.5911   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314    2.3759   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    2.7536   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080    0.0992    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.8642   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -1.7972    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.5827   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -2.6655   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.7503   -7.8213   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -6.7732   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -7.5508   -2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -5.4551   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -6.2327   -2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -5.1847   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -8.8475   -3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -6.9836   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -8.3667   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -4.6451   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -6.0319   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -3.0943   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -3.6661   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1721   -1.1018   -6.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -2.4395   -6.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -0.1425   -5.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -2.8178   -4.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.5208   -4.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8584   -3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8072   -7.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.1865   -7.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.8990   -5.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -3.8625   -4.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.2340   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -3.1233   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.4484   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.0162   -6.9692   -3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -5.6197   -4.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -7.3381   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -4.6392   -3.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -6.3576   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -5.0081   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -7.7326   -4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -5.3323   -4.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -8.3888   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -3.5902   -3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -6.6548   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -3.0593   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -4.3148   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.5049   -5.4742   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -4.5775   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -5.3292   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531   -3.5360   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -4.2877   -3.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -3.3910   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -6.2850   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -4.6900   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -6.0273   -4.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.8424   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -4.1823   -4.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -1.3977   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.9462   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.1744   -1.1245   -5.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.7915   -5.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.0735   -4.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -1.4074   -4.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -2.6894   -3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -2.3565   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6449   -6.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.0528   -6.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -2.3327   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -1.1414   -4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -3.4284   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -3.1096   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -4.0445   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.9674   -5.1474   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237   -4.1581   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -5.0315   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -3.0532   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -3.9265   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.9373   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -6.0076   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -4.2480   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -5.8017   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -2.2875   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -3.8446   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157   -0.8661   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -1.5041   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.5911   -3.2611   -5.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -2.2660   -4.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -4.4797   -4.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -2.4893   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -4.7031   -3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.7080   -3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -3.0873   -5.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.3172   -5.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -5.2546   -4.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -1.7080   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -5.6562   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -3.4009   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -5.0138   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -7.1185   -3.6458   -3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107   -4.7915   -2.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -2.5378   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -4.8292   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -2.5755   -3.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -3.7211   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1549   -3.6163   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519   -5.6545   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -1.6456   -4.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -5.7262   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.7075   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -4.7859   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.1470   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.7214    1.7729   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.7412   -4.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    1.4927   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.5703   -4.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1812   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -0.8505   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    2.7939   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.9591   -5.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    2.2958   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -1.3675   -4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.0274   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.9652   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -2.4129   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.9999   -2.5315    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -1.3686    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -3.6546   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -1.3288   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -3.6148   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -2.4520   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731   -2.5625    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069   -0.4938    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159   -4.5602   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897   -0.4183   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -4.4946   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -1.3926   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -3.0552   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5376   -4.8555   -5.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -5.1905   -4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -3.7263   -5.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -4.3964   -3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -2.9322   -4.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -3.2672   -3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -5.4737   -6.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -6.0695   -4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -3.4655   -6.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -4.6654   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.0538   -4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -2.4311   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -1.3654   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.0172   -6.9686   -3.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -6.9023   -4.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -6.0544   -2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -5.9223   -3.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -5.0744   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -5.0081   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -7.7315   -4.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -7.6143   -5.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -6.1057   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -5.8784   -4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -4.3672   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -3.0593   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -4.3148   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5781   -1.8550   -4.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -3.1621   -4.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -1.0570   -3.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -3.6709   -4.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.5658   -2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -2.8728   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   -1.4589   -5.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -3.7835   -5.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906   -0.0393   -3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -4.6905   -4.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -0.9360   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -4.5095   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -3.2449   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    4.1842    2.1287   -3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.0631   -3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.9364   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.1944   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.6789   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -0.3866   -1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    3.1077   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    1.2126   -4.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    2.7659   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.0185   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    0.5387   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -2.5264   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -1.8863   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0821   -7.1058   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -6.9763   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -6.2059   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -5.9472   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -5.1768   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -5.0473   -2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -7.9070   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -7.6767   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -6.3067   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -5.8544   -4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -4.4800   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -4.2436   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -3.0614   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.2543   -6.3436   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -5.0000   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -6.7383   -2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.0513   -3.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -5.7896   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -4.4460   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -7.0823   -3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -4.6926   -3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -7.7844   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.0066   -3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -6.1069   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.6115   -3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -3.8823   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.9962   -1.8595   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -3.0582   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -1.3395   -4.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -3.7370   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -2.0183   -3.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -3.2170   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517   -1.3310   -4.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -3.4634   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.4061   -4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -4.6702   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.6058   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -5.0302   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -3.7789   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.8634   -7.6806   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -6.9155   -3.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -7.0626   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -5.5329   -3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -5.6799   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -4.9149   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -8.7570   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -7.3966   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -7.6580   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -4.9451   -4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -5.2073   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -3.1732   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.9460   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0943   -0.6753   -5.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -2.0616   -5.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -0.0511   -4.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -2.8236   -4.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -0.8131   -3.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -2.1994   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -0.0820   -6.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -2.5479   -6.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    1.0283   -4.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -3.9032   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -0.3178   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -3.9334   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -3.3472   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.9687   -0.5178   -5.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.8278   -5.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -0.1510   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.7707   -4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.0939   -3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -2.4039   -3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.2164   -6.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.1134   -6.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.8688   -4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -3.7890   -4.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -0.7984   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.9478   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -4.1812   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.5841   -3.2243   -6.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -3.2317   -5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -2.9663   -5.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -2.9808   -4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -2.7154   -4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -2.7228   -3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -3.4196   -7.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -3.4322   -6.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9607   -6.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -2.9888   -3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.5144   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -2.9658   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.3790   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.8339   -0.3527    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   -1.1196   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.1695    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113   -1.7034   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.7533    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.5202   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    0.1019    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -1.2627   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.4278    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.2992   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.6057    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.4722   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -3.0620   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.3055    1.0049   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    1.1827   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -0.2816    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.0743   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3900   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -1.2123   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    1.8677    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1844   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -0.4203    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    0.2228   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -2.3885   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.1896   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -3.2509   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.1748   -1.1234   -5.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5088   -5.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.3546   -4.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -3.1253   -4.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -0.9712   -3.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -2.3565   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.6434   -6.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.1075   -6.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.7240   -4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -4.2053   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.3639   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -3.1096   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -4.0445   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.6357   -4.9626   -4.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -4.4416   -4.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -5.0934   -2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -4.0516   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.7035   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.1824   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -5.2662   -4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -4.3400   -6.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -5.4989   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.6466   -4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -4.8102   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.9592   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -4.6030   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2343   -3.1687   -5.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -4.0973   -4.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -1.9095   -5.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -3.7668   -3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.5791   -3.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -2.5076   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -3.4259   -6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -5.0777   -5.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.1864   -5.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.4970   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.5951   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -2.6693   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0759   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.6353   -4.9630   -4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -3.6410   -4.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -5.8945   -3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -3.2508   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -5.5043   -2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.1824   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -5.2668   -4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -2.9156   -4.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -6.9238   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.2186   -3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -6.2376   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.9592   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -4.6030   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.0205    0.4889   -5.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.4734   -4.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4507   -4.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -0.4813   -3.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.4053   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.4209   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.2320   -5.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    1.2052   -4.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.4389   -5.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.4856   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.1326   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -3.3364   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -2.0505   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0542   -2.5995    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -1.3968    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -3.6940   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -1.2885   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -3.5857   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -2.3831   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -2.6839    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -0.5444    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -4.6306   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -0.3474   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -4.4437   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.2395   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.9107   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    5.7756   -5.5600   -3.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -4.4747   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -5.5381   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -3.3676   -2.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -4.4310   -2.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -3.3457   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -6.4219   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -4.4914   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -6.3831   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -2.5267   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -4.4227   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -1.6625   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.4112   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.8392   -7.0331   -2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -6.3164   -3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -6.4470   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -5.0142   -3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -5.1447   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -4.4281   -2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -8.0469   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -6.7728   -4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -7.0047   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -4.4636   -4.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -4.6969   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.4511   -3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -3.0448   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.5129   -4.4056   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -3.9929   -2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -4.1836   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -3.3587   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.5494   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -3.1368   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270   -4.8992   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -4.1660   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -4.5047    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -3.0406   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -3.3818    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -1.3653   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -2.6468   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.8395   -7.0333   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -5.9787   -2.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -6.7850   -2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -4.6763   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -5.4826   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -4.4281   -2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -8.0472   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -6.1718   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -7.6060   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -3.8610   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -5.2993   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.4511   -3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -3.0448   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.4197   -3.4477   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   -3.3263   -4.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -3.7278   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -3.4846   -3.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -3.8862   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -3.7648   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905   -3.3244   -3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -3.1077   -5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -3.8226   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -3.3883   -4.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -4.1033   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -4.9843   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -3.3476   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.7328   -0.7875   -4.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -1.6593   -4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.8814   -4.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -2.6249   -3.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -1.8471   -3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.7189   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -0.0357   -5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -1.5865   -4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -0.2026   -5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582   -3.2997   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -1.9132   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -4.6508   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -4.0840   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5779   -1.8553   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -2.9790   -3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -1.2403   -4.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960   -3.4878   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -1.7491   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -2.8728   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4077   -1.4591   -5.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354   -3.4582   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -0.3653   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -4.3636   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.2637   -4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -4.5095   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -3.2449   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.0215    0.4896   -5.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.8682   -5.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.8919   -3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.8233   -4.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -0.0632   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.4209   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.2332   -5.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -1.1816   -6.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.9490   -3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -2.8788   -4.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.2601   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -3.3364   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -2.0505   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.2540   -6.3434   -3.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -5.5813   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -6.1566   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -4.6328   -3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -5.2081   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -4.4460   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -7.0818   -3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -5.7270   -5.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -6.7497   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -4.0437   -4.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -5.0704   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.6115   -3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -3.8823   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1715   -1.1021   -6.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -1.7093   -6.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.8733   -5.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -2.0873   -4.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -1.2513   -4.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8584   -3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -0.8078   -7.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.8871   -6.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.4008   -6.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -2.5598   -4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -1.0680   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -3.1233   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.4484   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.9496   -0.6923    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -0.2877   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -1.6681    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.8590   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -2.2393    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.8348   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -0.2475    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609    0.4718   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -1.9830    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -0.5373   -2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -2.9996    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.7360   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -3.3182   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.9968   -1.8597   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -2.2997   -4.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -2.0985   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.9782   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -2.7769   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -3.2170   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.3315   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406   -2.1135   -5.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.7561   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -3.3173   -4.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -2.9574   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -5.0302   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -3.7789   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    4.0900   -4.5643   -4.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -3.2801   -4.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -4.9327   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -2.3644   -3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -4.0170   -2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -2.7328   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -5.2773   -5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -2.9930   -5.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -5.9326   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -1.3662   -3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -4.3129   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -1.8097   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.7249   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0823   -7.1056   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -7.4060   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -5.7760   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -6.3771   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -4.7470   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -5.0473   -2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.3629    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    3.4999    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152   -7.9066   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -8.4413   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -5.5419   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -6.6209   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -3.7141   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -4.2436   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -3.0614   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2992    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.8643   -7.6805   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -7.1493   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -6.8286   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -5.7667   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -5.4460   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -4.9149   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.3629    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    3.4999    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -8.7568   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -7.8125   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9726   -7.2419   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -5.3622   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -4.7903   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -3.1732   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.9460   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2992    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    4.0901   -4.5634   -4.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -4.8519   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -3.3596   -4.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -3.9367   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.4444   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -2.7328   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -5.2759   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -5.7890   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -3.1349   -5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -4.1702   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -1.5087   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -1.8097   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.7249   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    2.8432   -1.3192   -5.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -2.6392   -5.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -0.3534   -4.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -2.9933   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.7075   -3.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.0274   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.0434   -6.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.3912   -6.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.6744   -4.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -4.0243   -3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.0523   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -3.2281   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5611   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3752   -1.6942   -5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -1.2432   -5.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -2.8730   -5.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.9709   -4.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -3.6008   -4.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.1498   -3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.1277   -6.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.3255   -5.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -3.2242   -5.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -1.6116   -3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -4.5187   -3.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.8182   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.0047   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    5.2925    2.0376   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.2654   -2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.4497   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.0943   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.0900   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -0.6822   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.6810    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.8905    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    3.0962   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.7230   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    2.0508    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.6879   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.3593    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4789   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -2.7268   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.1516    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.5914   -3.2607   -5.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -3.2025   -5.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -3.5424   -3.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -3.4263   -4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -3.7662   -2.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.7080   -3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -3.0865   -5.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -2.9836   -6.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -3.5876   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -3.3788   -4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.9860   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -3.4009   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -5.0138   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.9679   -0.5185   -5.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.8296   -5.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -1.1501   -5.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -1.7723   -3.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.0927   -4.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -2.4039   -3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.2154   -6.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -0.3382   -5.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -0.9078   -5.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -2.0081   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -2.5803   -3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.9478   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -4.1812   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    2.8425   -1.3202   -5.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.7158   -5.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.2783   -5.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.0692   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -2.6317   -3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.0274   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.0451   -6.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.0306   -5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.7491   -5.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -0.5930   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -3.3786   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -3.2281   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5611   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.4195   -3.4471   -2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -4.6514   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -2.4016   -3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -4.8104   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -2.5605   -3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -3.7648   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902   -3.3233   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -5.4658   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -1.4638   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -5.7523   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.7405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -4.9843   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -3.3476   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0538   -2.5995    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -1.6579   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -3.4328    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.5497   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -3.3247   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -2.3831   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -2.6838    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   -1.0092   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -4.1659    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -0.8130   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.9790   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.2395   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.9107   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2339   -3.1698   -5.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -2.0897   -5.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -3.9188   -4.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -1.7585   -3.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -3.5877   -3.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -2.5076   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.4277   -6.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -1.5061   -6.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -4.7599   -4.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -0.9153   -3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -4.1766   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -2.6693   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0759   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.9627   -5.3517   -5.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -5.8463   -5.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -4.3974   -4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -5.3868   -4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -3.9379   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -4.4324   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -5.7093   -5.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -6.5897   -5.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -4.0120   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -5.7779   -4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -3.1949   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.0775   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.7184   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.0482   -2.1245   -6.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3187   -6.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -3.0274   -5.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.4159   -5.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -3.1247   -4.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.3189   -4.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.4867   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.4242   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.2647   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -2.0489   -7.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.6159   -7.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -3.6548   -5.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.7839   -5.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.8319   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.2074   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -3.4552   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.1965   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5711   -5.5677   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511   -5.9996   -3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -4.6105   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -5.4743   -3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -4.0852   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -4.5171   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.3629    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    3.4999    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -5.9766   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -6.7446   -4.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990   -4.2742   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -5.8170   -4.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -3.3390   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -4.6886   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -3.0799   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2992    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.7587   -6.5849   -2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -5.8692   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638   -6.1435   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -4.7123   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -4.9866   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -4.2709   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.3629    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    3.4999    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -7.4855   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -6.2125   -4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -6.7007   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -4.1614   -4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.6501   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.2748   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -2.3475   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2992    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.7493   -7.8210   -2.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -7.2937   -3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -7.0300   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -5.9758   -3.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -5.7120   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -5.1847   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.3629    1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    3.4999    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -8.8470   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -7.9097   -4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -7.4403   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -5.5736   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -5.1037   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -3.0943   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -3.6661   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2992    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.7337   -0.7872   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.7512   -5.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.7893   -3.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -2.7169   -4.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.7549   -2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.7189   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -0.0355   -5.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -1.7495   -6.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -0.0389   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -3.4640   -4.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248   -1.7477   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -4.6508   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -4.0840   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5346   -1.7347   -4.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3523   -2.6324   -3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -1.0609   -5.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.8564   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.2849   -4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -2.1826   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.4867   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.4242   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.2647   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5294   -1.5602   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2055   -3.1574   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -0.3618   -6.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -3.5576   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.7560   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -3.4568   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.3161   -3.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.1965   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -7.1188   -3.6463   -3.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933   -3.4771   -4.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -3.8531   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -3.5143   -4.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -3.8904   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -3.7211   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1554   -3.6174   -3.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -3.3157   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108   -3.9852   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -3.3815   -4.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -4.0510   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -4.7859   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.1470   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.5786   -1.8554   -4.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -2.2930   -5.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -1.9267   -3.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.8015   -4.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -2.4352   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -2.8728   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4088   -1.4596   -5.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -2.2373   -6.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5664   -1.5862   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -3.1402   -5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -2.4857   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -4.5095   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -3.2449   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.8641   -7.6805   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -7.0757   -3.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -6.9023   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -5.6930   -3.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -5.5197   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -4.9149   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8180   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.4218   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.3698    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.8956   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.4924    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -8.7569   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -7.6814   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -7.3730   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -5.2308   -4.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -4.9216   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -3.1732   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.9460   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2020   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.2924    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0606    1.5454   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    0.4502   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    1.5723   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.6180   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.5041   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.5911   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.3771   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    0.4290   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    2.4250    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.4669   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.5337    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.5827   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -2.6655   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.9625   -5.3524   -5.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -4.7219   -5.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -5.5227   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -4.2620   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -5.0629   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -4.4324   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.5304    2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    3.2898    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -5.7104   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -4.5895   -6.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -6.0134   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -3.7719   -5.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -5.2011   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.0775   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.7184   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.0870    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.7203    1.7727   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.1592   -3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.0744   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.1521   -3.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.2370   -3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -0.8505   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    2.7936   -4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    1.7030   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    1.5517   -4.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -0.6218   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.7727   -3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.9652   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -2.4129   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.5194   -5.2176   -4.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -3.9785   -4.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -5.5495   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -3.0714   -4.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -4.6425   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -3.4033   -3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.4867   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.4242   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.2647   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -5.9238   -4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.7201   -5.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -6.5142   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -2.1083   -4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -4.9105   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -1.8222   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -2.9724   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.1965   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1714   -1.1028   -6.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.5612   -5.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.0223   -6.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9388   -4.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -2.4000   -4.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8584   -3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -0.8089   -7.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.1551   -6.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.4443   -6.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -0.5116   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -3.1164   -4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -3.1233   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.4484   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.8346   -0.3534    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    0.4488   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -1.7391    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.1344   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -2.3224   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.5202   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184    0.1006    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    1.5279   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834   -2.3639    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.4987   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -3.4029   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.4722   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -3.0620   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.0611    1.5450   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    1.1959   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.8259    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.1280   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.2420    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.5911   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307    2.3764   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    1.7555   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.0977    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.1365   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -0.7969    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.5827   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -2.6655   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.5846   -3.2239   -6.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -4.1875   -5.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -2.0097   -5.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -3.9370   -4.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -1.7592   -4.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -2.7228   -3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -3.4188   -7.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -5.1328   -5.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.2594   -6.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -4.6939   -3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -0.8098   -4.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -2.9658   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.3790   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    0.0167   -6.9691   -3.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -6.0433   -4.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -6.9142   -2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -5.0630   -4.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -5.9338   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -5.0081   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5355   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -3.9496   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    3.5175    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3136    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    2.0364    2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -7.7323   -4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -6.0862   -5.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -7.6347   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -4.3459   -4.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -5.8997   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -3.0593   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -4.3148   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.8099    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.8343   -0.3533    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -0.0262   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -1.2638    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.6096   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -1.8473    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.5202   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7178    0.1009    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.6825   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -1.5185    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.3485   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -2.5564    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.4722   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -3.0620   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.5932   -0.8771   -5.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.7275   -6.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -0.5489   -4.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -2.2495   -5.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -1.0708   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.9213   -3.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.5717   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -2.4848   -3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.4328   -2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -0.4707   -6.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.9829   -7.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    0.1131   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.9114   -5.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.8086   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -3.4510   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -2.6816   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -3.1204   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.5045   -5.4745   -2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -4.1506   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -5.7566   -2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.1090   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -4.7149   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -3.3910   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.6372   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2666   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5494   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -6.2855   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -3.9308   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -6.7873   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650   -2.0806   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -4.9446   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -1.3977   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.9462   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1165   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.5132   -4.4058   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -3.2084   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -4.9687   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -2.5738   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -4.3341   -2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -3.1368   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273   -4.8998   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -2.7697    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -5.9011   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.6412   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -4.7799   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -1.3653   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -2.6468   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    5.7758   -5.5596   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -5.1797   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -4.8324   -4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -4.0729   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -3.7255   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -3.3457   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -6.4213   -4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -5.7456   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -5.1281   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -3.7846   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -3.1646   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -1.6625   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.4112   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.9676   -5.1474   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -4.2988   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -4.8908   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -3.1940   -2.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -3.7859   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.9373   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.9537   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7443   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -2.1987    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   -6.0076   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -4.4988   -3.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -5.5513    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -2.5384   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -3.5947    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157   -0.8661   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -1.5041   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.5869   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    3.5842   -3.2250   -6.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -2.1433   -5.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -4.0556   -5.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -1.8921   -4.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -3.8044   -4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -2.7228   -3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -3.4206   -7.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -1.4962   -6.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -4.8979   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -1.0470   -4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -4.4566   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -2.9658   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.3790   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.0635   -4.8278   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -5.2921   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075   -3.5829   -2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -4.5119   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -2.8027   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.2670   -2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.4867   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.4242   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.2647   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -5.4351   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -6.2616   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957   -3.2212   -3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -4.8820   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -1.8346   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -3.0715   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -1.8333   -4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.1965   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    7.5129   -4.4060   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -3.1130   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -5.0642   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.4785   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -4.4297   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -3.1368   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -4.9000   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -2.6005   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -6.0708   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -1.4709   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -4.9511   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -1.3653   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -2.6468   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    5.7759   -5.5602   -3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -4.3012   -4.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -5.7117   -2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -3.1941   -3.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -4.6046   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -3.3457   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1503    2.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.2950    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -6.4221   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -4.1832   -5.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -6.6918   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -2.2172   -4.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.7328   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -1.6625   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.4112   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5451    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5376   -4.8565   -5.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -3.5123   -5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -5.4060   -4.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -2.7176   -4.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -4.6113   -3.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -3.2672   -3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -2.8408   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.4094   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1202    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -3.9519   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0710    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -5.4752   -6.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -3.0842   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -6.4526   -4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -1.6713   -4.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -5.0482   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -2.4311   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -1.3654   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.9254   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.3034    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0950   -0.6754   -5.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.6583   -6.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -0.4547   -4.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -2.4201   -5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163   -1.2165   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -2.1994   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -0.0823   -6.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -1.8300   -7.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    0.3104   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -3.1838   -5.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -1.0365   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -3.9334   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -3.3472   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    5.2931    2.0375   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.5312   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    1.1837   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.1716   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.1759   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -0.6822   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.4974   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.1504   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.2732    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0959   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    2.1958   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    1.5777   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -0.2137   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -0.8334   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4789   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -2.7268   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.1754   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.7592   -6.5845   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -6.5099   -3.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -5.5022   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -5.3533   -3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -4.3456   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -4.2709   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -2.2797   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0218   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.8320   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -7.4850   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -7.3525   -3.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -5.5602   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -5.3045   -4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -3.5071   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.2748   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -2.3475   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.6173   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.0816   -7.1063   -2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -6.1618   -3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -7.0212   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -5.1324   -3.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -5.9918   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -5.0473   -2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -7.9077   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -6.2277   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -7.7565   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -4.4012   -4.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -5.9332   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -4.2436   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -3.0614   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.4144   -3.6924   -2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -4.5367   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -2.4561   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -4.1447   -3.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.0641   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -2.9084   -3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.5717   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -2.4848   -3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.4328   -2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4522   -3.9975   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152   -5.4992   -3.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -1.7986   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -4.8093   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -1.0985   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -3.3699   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.9728   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -3.1204   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.7499   -7.8212   -2.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -6.9049   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -7.4191   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -5.5868   -3.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -6.1010   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -5.1847   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2776   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -3.7614   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.0855    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -3.8040    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.5823    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -8.8474   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -7.2180   -4.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -8.1324   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -4.8799   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -5.7974   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -3.0943   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -3.6661   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8393   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.3642    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3750   -1.6937   -5.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -2.1963   -5.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.9192   -4.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.9244   -4.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.6473   -3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.1498   -3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0036    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.3809    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.5225   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.5322    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.1660    0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2236    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426    0.4177   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0000   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3489    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.9360   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.1971    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1895   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.7549    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.3568    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -4.2880   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2390    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3154   -0.7764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.1268   -6.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.0211   -6.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.5278   -4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -3.3119   -4.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -2.8187   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -2.0158    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.5365   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.5713    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.4507   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.0468   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.9209   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1903    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1671    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.3563    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.8182   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.0047   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.6202   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.0153    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-10202513043D

 41 43  0     1  0  0  0  0  0999 V2000
    6.9501   -0.6923    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    0.1110   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -2.0670    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -0.4601   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -2.6381   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.8348   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5830   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.0615    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.8920   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.9697    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2070    0.6729    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942   -0.8276    1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260    1.5781   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.6309   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0117    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.4519   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.6636    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.8242   -0.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.8682   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    2.2039    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.0530   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0370    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.7817    0.8652 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7220   -0.2478    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    1.1814   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229   -2.6927    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971    0.1738   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -3.7100   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.9662    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.6827   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.1457    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2716   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.0287   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6289   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.5775    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.9914    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    3.4809   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.7360   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -3.3182   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9038   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.1922    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
