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Bimatoprost(Lumigan)
Bimatoprost(Lumigan) ID: B184452
CAS:155206-00-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@@H]1(/C=C/[C@H](CCc2ccccc2)O)[C@H]([C@H](C[C@H]1O)O)C/C=C/CCCC(=O)NCC	
FORMULA: C25H37NO4
MASS: 415.5656
EXACT MASS: 415.2722587
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7432     0.0000 
   C   3    1.1948     1.9164     0.0000 
   C   4    0.7387     1.3188     1.1941     0.0000 
   C   5    0.7409     1.3211     0.7445     1.2006     0.0000 
   C   6    1.1972     1.9172     0.7375     0.7405     1.2032     0.0000 
   C   7    1.2915     0.7458     2.4722     1.5516     1.9902     2.2725 
   C   8    5.1822     5.3724     5.4539     4.5226     5.7161     4.7167 
   O   9    5.2387     5.3272     5.6639     4.6360     5.8360     4.9364 
   C  10    1.9894     2.3530     2.2730     1.2924     2.4802     1.5563 
   C  11    2.6126     2.8397     3.0113     1.9722     3.1727     2.2983 
   N  12    5.8336     6.0650     6.0150     5.1510     6.3309     5.2790 
   O  13    1.9163     2.6086     1.3176     1.3216     1.9217     0.7413 
   O  14    1.3154     1.6082     1.3230     1.9125     0.7350     1.9165 
   C  15    1.3274     1.6152     1.9211     0.7502     1.9280     1.3269 
   C  16    1.9736     1.2935     3.1682     2.2981     2.6139     3.0151 
   C  17    3.2417     2.5757     4.4324     3.4768     3.8958     4.2135 
   C  18    2.5774     1.9686     3.7535     2.7519     3.2670     3.4914 
   C  19    3.8637     3.2400     5.0381     4.0078     4.5487     4.7480 
   O  20    2.2275     1.4843     3.3851     2.7265     2.7270     3.3857 
   C  21    4.5495     4.8020     4.7470     3.8648     5.0460     4.0096 
   C  22    3.2642     3.5536     3.4886     2.5755     3.7587     2.7522 
   C  23    6.4651     6.6483     6.7078     5.8019     6.9925     5.9704 
   C  24    3.9332     3.4052     5.0539     3.9376     4.6570     4.6636 
   C  25    4.5178     3.8580     5.7046     4.7099     5.1779     5.4502 
   C  26    3.8899     4.0931     4.2063     3.2361     4.4331     3.4731 
   C  27    7.1126     7.3301     7.2836     6.4313     7.6104     6.5491 
   C  28    5.1459     4.5163     6.3189     5.2733     5.8287     6.0121 
   C  29    4.6411     4.1363     5.7383     4.5966     5.3713     5.3094 
   C  30    5.2064     4.6434     6.3404     5.2296     5.9215     5.9554 

              C   7      C   8      O   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.9153     0.0000 
   O   9    4.7907     0.7350     0.0000 
   C  10    2.1838     3.2361     3.3943     0.0000 
   C  11    2.4930     2.5700     2.6686     0.7421     0.0000 
   N  12    5.6344     0.7472     1.2895     3.8586     3.2357     0.0000 
   O  13    2.8603     4.3438     4.6612     1.4846     2.1729     4.8377 
   O  14    2.3514     6.4351     6.5320     3.2023     3.8795     7.0584 
   C  15    1.4776     3.8562     3.9202     0.7406     1.2862     4.5160 
   C  16    0.7468     5.2792     5.0581     2.8346     3.0235     6.0173 
   C  17    1.9646     5.4916     5.1074     3.7148     3.6736     6.2372 
   C  18    1.2859     4.9775     4.6665     2.9807     2.9855     5.7243 
   C  19    2.5722     5.3658     4.8986     4.0431     3.8687     6.0994 
   O  20    1.2833     6.0177     5.7958     3.4654     3.7231     6.7548 
   C  21    4.4097     0.7445     1.2808     2.5724     1.9634     1.2862 
   C  22    3.2317     1.9679     2.2236     1.2831     0.7393     2.5755 
   C  23    6.1710     1.2831     1.4863     4.5127     3.8531     0.7404 
   C  24    2.6760     4.6909     4.1909     3.7354     3.4395     5.4151 
   C  25    3.2326     5.9777     5.4658     4.7805     4.5975     6.6997 
   C  26    3.6725     1.2924     1.4833     1.9572     1.2776     1.9725 
   C  27    6.8758     1.9616     2.2295     5.1389     4.5100     1.2803 
   C  28    3.8544     6.0014     5.4255     5.2010     4.9253     6.6960 
   C  29    3.4012     4.7211     4.1382     4.2603     3.8667     5.4105 
   C  30    3.9320     5.4192     4.8086     4.9769     4.6079     6.0918 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.6082     0.0000 
   C  15    1.6173     2.6120     0.0000 
   C  16    3.6062     2.8383     2.1706     0.0000 
   C  17    4.7372     4.0969     3.1763     1.2822     0.0000 
   C  18    3.9975     3.5537     2.4316     0.7417     0.7447     0.0000 
   C  19    5.2077     4.7980     3.6021     1.9607     0.7417     1.2864 
   O  20    4.0464     2.7556     2.7597     0.7396     1.4875     1.2900 
   C  21    3.6095     5.7726     3.2357     4.8485     5.2179     4.6366 
   C  22    2.4376     4.4840     1.9609     3.7565     4.3431     3.6793 
   C  23    5.5544     7.7141     5.1393     6.4955     6.5928     6.1379 
   C  24    5.0310     5.0094     3.4158     2.2250     1.2885     1.4833 
   C  25    5.9300     5.3667     4.3306     2.5644     1.2822     1.9614 
   C  26    3.1780     5.1481     2.5638     4.0994     4.4871     3.8927 
   C  27    6.0843     8.3384     5.7929     7.2204     7.3355     6.8753 
   C  28    6.4416     6.0570     4.8261     3.2291     1.9607     2.5686 
   C  29    5.6249     5.7429     4.0255     2.9667     1.9648     2.2250 
   C  30    6.3103     6.2325     4.6990     3.4020     2.2292     2.6790 

              C  19      O  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    2.2292     0.0000 
   C  21    5.1906     5.5779     0.0000 
   C  22    4.4721     4.4607     1.2893     0.0000 
   C  23    6.3789     7.2351     1.9608     3.2361     0.0000 
   C  24    0.7483     2.6800     4.5707     3.9725     5.6637     0.0000 
   C  25    0.7375     2.6770     5.8509     5.1867     6.9301     1.2875 
   C  26    4.4940     4.8297     0.7497     0.7404     2.5755     3.9044 
   C  27    7.1204     7.9599     2.5665     3.8558     0.7432     6.4031 
   C  28    1.2822     3.4020     5.9665     5.4488     6.8485     1.4859 
   C  29    1.2885     3.4043     4.7178     4.3091     5.5635     0.7417 
   C  30    1.4875     3.7167     5.4487     5.0593     6.2000     1.2921 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.1722     0.0000 
   C  27    7.6664     3.2388     0.0000 
   C  28    0.7417     5.3351     7.5706     0.0000 
   C  29    1.4859     4.1178     6.2882     1.2875     0.0000 
   C  30    1.2859     4.8616     6.9124     0.7396     0.7504     0.0000 




ATOMIC CHARGES
   C   1    0.0550057663
   C   2   -0.0258980262
   C   3    0.0660834504
   C   4    0.0413214955
   C   5    0.1585411109
   C   6    0.1551978823
   C   7    0.0015950934
   C   8    0.2413760422
   O   9   -0.2733430061
   C  10   -0.0306121219
   C  11   -0.0306926302
   N  12   -0.2054252700
   O  13   -0.2230394798
   O  14   -0.2227116887
   C  15    0.0286173772
   C  16    0.1740308341
   C  17    0.0293164839
   C  18    0.0421485766
   C  19   -0.0220933511
   O  20   -0.2183085464
   C  21    0.0871677019
   C  22    0.0261990546
   C  23    0.1151997585
   C  24   -0.0042654039
   C  25   -0.0042654039
   C  26    0.0142702565
   C  27    0.0252491196
   C  28   -0.0003225261
   C  29   -0.0003225261
   C  30   -0.0000200236


BOND ANGLES
   2    1    4   C2   C3   C3    125.736
   2    1    5   C2   C3   C3    125.785
   4    1    5   C3   C3   C3    108.479
   1    2    7   C3   C2   C2    120.301
   5    3    6   C3   C3   C3    108.560
   1    4    6   C3   C3   C3    108.071
   1    4   15   C3   C3   C3    126.144
   6    4   15   C3   C3   C3    125.785
   1    5    3   C3   C3   C3    107.107
   3    5   14   C3   C3   O3    126.824
   1    5   14   C3   C3   O3    126.069
   4    6   13   C3   C3   O3    126.226
   3    6    4   C3   C3   C3    107.782
   3    6   13   C3   C3   O3    125.991
   2    7   16   C2   C2   C3    120.143
   9    8   21   O2   C2   C3    119.929
  12    8   21  Nam   C2   C3    119.149
   9    8   12   O2   C2  Nam    120.922
  11   10   15   C2   C2   C3    120.346
  10   11   22   C2   C2   C3    120.036
   8   12   23   C2  Nam   C3    119.215
   4   15   10   C3   C3   C2    120.211
   7   16   18   C2   C3   C3    119.502
   7   16   20   C2   C3   O3    119.392
  18   16   20   C3   C3   O3    121.107
  18   17   19   C3   C3  Car    119.863
  16   18   17   C3   C3   C3    119.222
  17   19   24   C3  Car  Car    119.703
  17   19   25   C3  Car  Car    120.184
  24   19   25  Car  Car  Car    120.113
   8   21   26   C2   C3   C3    119.754
  11   22   26   C2   C3   C3    119.409
  12   23   27  Nam   C3   C3    119.312
  19   24   29  Car  Car  Car    119.703
  19   25   28  Car  Car  Car    120.184
  21   26   22   C3   C3   C3    119.820
  25   28   30  Car  Car  Car    120.466
  24   29   30  Car  Car  Car    119.982
  28   30   29  Car  Car  Car    119.553


TORSION ANGLES
   4    1    2    7      0.026
   5    1    2    7    179.974
   6    3    5    1      0.026
   6    3    5   14    179.974
   6    4    1    2    179.974
   6    4    1    5      0.026
  15    4    1    2      0.026
  15    4    1    5    179.974
   3    5    1    2    179.974
   3    5    1    4      0.026
  14    5    1    2      0.026
  14    5    1    4    179.974
  13    6    4    1    179.974
  13    6    4   15      0.026
   3    6    4    1      0.026
   3    6    4   15    179.974
  16    7    2    1    179.974
   9    8   21   26      0.026
  12    8   21   26    179.974
  11   10   15    4    179.974
  22   11   10   15    179.974
  23   12    8   21    179.974
  23   12    8    9      0.026
   1    4   15   10    179.974
   6    4   15   10      0.026
  18   16    7    2    179.974
  20   16    7    2      0.026
  19   17   18   16    179.974
  17   18   16    7    179.974
  17   18   16   20      0.026
  24   19   17   18      0.026
  25   19   17   18    179.974
   8   21   26   22    179.974
  26   22   11   10    179.974
  27   23   12    8    179.974
  29   24   19   17    179.974
  29   24   19   25      0.026
  28   25   19   17    179.974
  28   25   19   24      0.026
  21   26   22   11    179.974
  30   28   25   19      0.026
  30   29   24   19      0.026
  29   30   28   25      0.026
   4    6    3    5      0.026
  13    6    3    5    179.974
  28   30   29   24      0.026


CHIRAL ATOMS
  28   30   29   24      0.026
  28   30   29   24      0.026
  28   30   29   24      0.026
  28   30   29   24      0.026
  28   30   29   24      0.026