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(1,5-dimethyl-1-vinyl-hex-4-enyl) (E)-3-phenylprop-2-enoate
(1,5-dimethyl-1-vinyl-hex-4-enyl) (E)-3-phenylprop-2-enoate ID: AN-23947
CAS:78-37-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(CCC=C(C)C)(C)C=C)C(=O)/C=C/c1ccccc1	5355858
FORMULA: C19H24O2
MASS: 284.3927
EXACT MASS: 284.1776300
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    1.0000     2.0000     0.0000 
   C   4    2.0000     2.6458     1.0000     0.0000 
   C   5    2.6457     3.6056     1.7320     1.0000     0.0000 
   C   6    1.4142     1.2393     1.0000     1.4142     2.3942     0.0000 
   C   7    1.4142     2.9094     1.0000     1.4142     1.5060     2.0000 
   C   8    3.6055     4.3589     2.6457     1.7320     1.0000     3.1196 
   C   9    4.3589     5.2915     3.4641     2.6457     1.7320     4.0576 
   C  10    1.0001     1.0000     1.7321     2.6458     3.4641     1.5060 
   C  11    1.5060     3.2349     1.7320     2.3942     2.4495     2.6457 
   C  12    5.2915     6.0828     4.3589     3.4641     2.6457     4.8439 
   C  13    4.3589     5.5678     3.6056     3.0000     2.0000     4.3814 
   C  14    1.7321     1.7320     2.6458     3.6056     4.3589     2.5036 
   C  15    2.6458     2.0000     3.4641     4.3589     5.1962     3.0880 
   C  16    3.4641     3.0000     4.3589     5.2915     6.0828     4.0664 
   C  17    4.3589     3.6055     5.1962     6.0828     6.9282     4.7753 
   C  18    3.6056     3.6055     4.5826     5.5678     6.2450     4.5020 
   C  19    5.1962     4.5826     6.0828     7.0000     7.8102     5.7275 
   C  20    4.5826     4.5826     5.5678     6.5574     7.2111     5.5016 
   C  21    5.2915     5.0000     6.2450     7.2111     7.9373     6.0445 
   H  22    2.5913     2.9967     1.5967     0.6200     1.0813     1.7679 
   H  23    1.9884     2.1997     1.0812     0.6200     1.5968     0.9736 
   H  24    2.1997     3.4020     1.4156     1.0813     0.6200     2.2716 
   H  25    2.9967     4.1347     2.1829     1.5968     0.6200     2.9527 
   H  26    1.9038     1.7777     1.1766     1.0698     2.0631     0.6200 
   H  27    1.9038     1.0063     1.6200     1.9038     2.9035     0.6200 
   H  28    1.0698     0.8248     1.1766     1.9038     2.8242     0.6200 
   H  29    2.0194     3.4083     1.4158     1.3894     1.0605     2.3716 
   H  30    3.8242     4.3318     2.8292     1.8397     1.4158     3.1085 
   H  31    1.2564     2.9498     1.8397     2.6815     2.9210     2.6009 
   H  32    2.1242     3.8544     2.2901     2.8242     2.6778     3.2380 
   H  33    3.7437     4.9942     3.0148     2.4825     1.4956     3.8295 
   H  34    4.4726     5.8193     3.8242     3.3533     2.3716     4.6791 
   H  35    4.9753     6.1504     4.2047     3.5505     2.5558     4.9493 
   H  36    5.5256     6.4560     4.6402     3.8121     2.9083     5.2188 
   H  37    5.8808     6.6018     4.9340     4.0130     3.2380     5.3673 
   H  38    5.1222     5.7523     4.1517     3.1995     2.5121     4.5233 
   H  39    1.8397     2.2901     2.8292     3.8242     4.4726     2.8890 
   H  40    2.8292     1.7732     3.5192     4.3318     5.2330     2.9743 
   H  41    4.4726     3.4849     5.2330     6.0634     6.9559     4.7026 
   H  42    3.2069     3.4849     4.2029     5.2004     5.8142     4.2434 
   H  43    5.7415     5.0104     6.6018     7.4970     8.3333     6.1899 
   H  44    4.8212     5.0104     5.8193     6.8179     7.4070     5.8486 
   H  45    5.8809     5.6200     6.8428     7.8144     8.5255     6.6604 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5036     0.0000 
   C   9    3.0880     1.0000     0.0000 
   C  10    2.3942     4.3589     5.1962     0.0000 
   C  11    1.0000     3.4252     3.8730     2.4496     0.0000 
   C  12    4.0664     1.7320     1.0000     6.0828     4.8715     0.0000 
   C  13    2.9671     1.7321     1.0001     5.2916     3.5406     1.7321 
   C  14    3.1197     5.2915     6.0828     1.0000     2.8755     7.0000 
   C  15    4.0576     6.0828     6.9282     1.7320     3.8730     7.8102 
   C  16    4.8440     7.0000     7.8102     2.6457     4.5020     8.7178 
   C  17    5.7616     7.8102     8.6602     3.4641     5.4773     9.5394 
   C  18    4.8716     7.2111     7.9373     3.0000     4.3364     8.8882 
   C  19    6.5724     8.7178     9.5394     4.3589     6.1861    10.4403 
   C  20    5.8080     8.1854     8.8882     4.0000     5.2031     9.8489 
   C  21    6.5928     8.8882     9.6437     4.5826     6.0667    10.5830 
   H  22    1.9934     1.4156     2.4059     3.1512     2.9878     3.1022 
   H  23    1.8413     2.1829     3.1512     2.4059     2.7470     3.8917 
   H  24    0.9207     1.5967     2.1828     3.1022     1.8326     3.1512 
   H  25    1.6769     1.0812     1.4155     3.8918     2.4738     2.4059 
   H  26    2.0939     2.6488     3.6233     2.1242     2.9083     4.3461 
   H  27    2.6200     3.5256     4.4984     1.6788     3.2380     5.2188 
   H  28    2.0939     3.6354     4.5352     0.8901     2.5121     5.3673 
   H  29    0.6200     2.0127     2.4990     2.9807     1.4157     3.4887 
   H  30    2.8890     0.6200     1.4157     4.4727     3.8580     1.8396 
   H  31    1.4158     3.9164     4.4362     2.0584     0.6201     5.4301 
   H  32    1.4158     3.5920     3.8854     3.0527     0.6200     4.8814 
   H  33    2.3480     1.5201     1.1766     4.6842     2.9368     2.1114 
   H  34    3.0585     2.2901     1.6200     5.4429     3.4659     2.2901 
   H  35    3.5866     2.1115     1.1767     5.9015     4.1491     1.5201 
   H  36    4.2223     2.1114     1.1766     6.3723     4.9400     0.6200 
   H  37    4.6776     2.2901     1.6200     6.6486     5.4909     0.6200 
   H  38    4.0016     1.5200     1.1766     5.8449     4.8814     0.6200 
   H  39    3.1085     5.4428     6.1648     1.4158     2.6692     7.1151 
   H  40    4.2335     6.0634     6.9559     1.8396     4.1872     7.7951 
   H  41    5.8868     7.7951     8.6824     3.5191     5.7037     9.5270 
   H  42    4.3957     6.7959     7.4796     2.7431     3.7940     8.4454 
   H  43    7.1312     9.2230    10.0650     4.8707     6.7769    10.9510 
   H  44    5.9601     8.3955     9.0479     4.3433     5.2715    10.0242 
   H  45    7.1616     9.4829    10.2247     5.1927     6.5996    11.1707 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0828     0.0000 
   C  15    7.0000     1.0000     0.0000 
   C  16    7.8103     1.7320     1.0000     0.0000 
   C  17    8.7178     2.6457     1.7320     1.0000     0.0000 
   C  18    7.8103     2.0000     1.7320     1.0000     1.7320     0.0000 
   C  19    9.5394     3.4641     2.6457     1.7320     1.0000     2.0000 
   C  20    8.7178     3.0000     2.6457     1.7320     2.0000     1.0000 
   C  21    9.5394     3.6055     3.0000     2.0000     1.7320     1.7320 
   H  22    2.9562     4.1347     4.8281     5.7858     6.5338     6.1177 
   H  23    3.5889     3.4019     4.0506     5.0192     5.7469     5.3983 
   H  24    2.1943     3.9317     4.8211     5.6637     6.5470     5.7557 
   H  25    1.4332     4.7288     5.6149     6.4608     7.3422     6.5416 
   H  26    4.0596     3.1229     3.6933     4.6776     5.3636     5.1218 
   H  27    4.9033     2.6112     3.0021     4.0016     4.6051     4.5627 
   H  28    4.7624     1.8848     2.4901     3.4584     4.1962     3.8823 
   H  29    2.3480     3.7361     4.6652     5.4624     6.3752     5.4869 
   H  30    2.2901     5.4428     6.1648     7.1151     7.8743     7.4071 
   H  31    4.1492     2.3304     3.3300     3.9094     4.8930     3.7174 
   H  32    3.3998     3.4039     4.4037     4.9659     5.9554     4.7035 
   H  33    0.6200     5.4652     6.3870     7.1917     8.1023     7.1917 
   H  34    0.6200     6.1648     7.1151     7.8743     8.8105     7.7952 
   H  35    0.6200     6.7009     7.6142     8.4291     9.3340     8.4291 
   H  36    1.5201     7.2530     8.1043     8.9822     9.8363     9.0888 
   H  37    2.2901     7.5792     8.3704     9.2900    10.0957     9.4829 
   H  38    2.1115     6.7943     7.5557     8.4905     9.2744     8.7271 
   H  39    6.0634     0.6201     1.4158     1.8397     2.8292     1.7733 
   H  40    7.1151     1.4157     0.6200     1.4158     1.8397     2.2900 
   H  41    8.8105     2.8291     1.8396     1.4157     0.6200     2.2900 
   H  42    7.3024     1.7733     1.8397     1.4158     2.2901     0.6201 
   H  43   10.0958     4.0130     3.1407     2.2900     1.4158     2.6199 
   H  44    8.8105     3.3533     3.1408     2.2901     2.6200     1.4158 
   H  45   10.0958     4.2100     3.6200     2.6200     2.2901     2.2901 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   H  22    7.4737     7.1127     7.7334     0.0000 
   H  23    6.6942     6.3974     6.9829     0.7971     0.0000 
   H  24    7.3958     6.7054     7.4664     1.4516     1.6889     0.0000 
   H  25    8.1928     7.4838     8.2567     1.6889     2.2064     0.7971 
   H  26    6.3252     6.1215     6.6604     1.2439     0.4752     2.0993 
   H  27    5.5863     5.5514     6.0010     2.1182     1.3473     2.8498 
   H  28    5.1350     4.8818     5.4296     2.3393     1.5616     2.5850 
   H  29    7.1915     6.4171     7.2101     1.8467     1.9532     0.4456 
   H  30    8.8105     8.3955     9.0479     1.3414     2.1356     2.0354 
   H  31    5.5799     4.5840     5.4471     3.2984     2.9173     2.3231 
   H  32    6.6132     5.5128     6.4185     3.3815     3.2477     2.0654 
   H  33    8.9204     8.1023     8.9204     2.5290     3.0902     1.5992 
   H  34    9.5919     8.6686     9.5271     3.4018     3.9640     2.4187 
   H  35   10.1586     9.3340    10.1586     3.4425     4.1207     2.8002 
   H  36   10.7123    10.0303    10.8018     3.5240     4.2936     3.3355 
   H  37   11.0075    10.4482    11.1707     3.6063     4.4027     3.7599 
   H  38   10.1988     9.7038    10.3966     2.7563     3.5532     3.0828 
   H  39    3.5192     2.7431     3.4849     4.3942     3.7130     3.9842 
   H  40    2.8292     3.1407     3.3533     4.7419     3.9476     4.9210 
   H  41    1.4158     2.6199     2.2900     6.4704     5.6747     6.6209 
   H  42    2.6200     1.4158     2.2901     5.7738     5.0901     5.2977 
   H  43    0.6200     2.2900     1.4157     7.9495     7.1619     7.9378 
   H  44    2.2901     0.6201     1.4158     7.3935     6.7082     6.8730 
   H  45    1.4158     1.4158     0.6200     8.3422     7.5956     8.0442 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.6663     0.0000 
   H  27    3.4891     0.8768     0.0000 
   H  28    3.3311     1.2400     0.8768     0.0000 
   H  29    1.0837     2.3115     2.9788     2.5835     0.0000 
   H  30    1.6620     2.5618     3.4198     3.6785     2.4757     0.0000 
   H  31    3.0243     2.9814     3.1408     2.3258     1.9436     4.3001 
   H  32    2.5560     3.4558     3.8390     3.1297     1.6199     4.0890 
   H  33    0.8859     3.5518     4.3734     4.1814     1.7294     2.1342 
   H  34    1.7577     4.4230     5.2351     4.9994     2.4624     2.8736 
   H  35    2.0228     4.5951     5.4522     5.3522     2.9671     2.5890 
   H  36    2.5474     4.7603     5.6371     5.7079     3.6165     2.3470 
   H  37    3.0231     4.8439     5.7079     5.9094     4.1048     2.2900 
   H  38    2.4199     3.9856     4.8439     5.0799     3.4688     1.4244 
   H  39    4.7725     3.4950     3.0923     2.2905     3.7267     5.6584 
   H  40    5.7009     3.5449     2.7672     2.4280     4.8189     6.0828 
   H  41    7.4081     5.2625     4.4555     4.1597     6.4886     7.8102 
   H  42    6.0724     4.8566     4.3843     3.6325     5.0030     7.0309 
   H  43    8.7344     6.7752     6.0043     5.6120     7.7486     9.2900 
   H  44    7.6343     6.4649     5.9517     5.2332     6.5551     8.6451 
   H  45    8.8312     7.2769     6.6209     6.0445     7.7766     9.6526 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.0739     0.0000 
   H  33    3.5407     2.8341     0.0000 
   H  34    4.0857     3.2201     0.8768     0.0000 
   H  35    4.7607     3.9817     1.2399     0.8768     0.0000 
   H  36    5.5265     4.8715     2.0379     1.9721     1.1121     0.0000 
   H  37    6.0473     5.4997     2.7145     2.8059     1.9722     0.8768 
   H  38    5.4036     4.9693     2.3521     2.7145     2.0380     1.2400 
   H  39    2.0706     3.1269     5.4435     6.0828     6.6832     7.3188 
   H  40    3.6907     4.7529     6.5129     7.2813     7.7201     8.1308 
   H  41    5.1452     6.2180     8.2019     8.9452     9.4206     9.8582 
   H  42    3.1741     4.1288     6.6866     7.2598     7.9188     8.6177 
   H  43    6.1747     7.2151     9.4779    10.1643    10.7139    11.2403 
   H  44    4.6615     5.5174     8.2019     8.7178     9.4206    10.1698 
   H  45    5.9796     6.9244     9.4780    10.0650    10.7139    11.3782 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    7.7106     6.9608     0.0000 
   H  40    8.3333     7.4958     1.9436     0.0000 
   H  41   10.0650     9.2257     3.1269     1.7320     0.0000 
   H  42    9.0479     8.3158     1.3800     2.4522     2.8059     0.0000 
   H  43   11.5097    10.6899     4.1077     3.2380     1.6200     3.2400 
   H  44   10.6317     9.9153     3.0000     3.6739     3.2400     1.6200 
   H  45   11.7617    10.9942     4.0601     3.9665     2.8059     2.8059 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4510916866
   O   2   -0.2455937400
   C   3    0.1291900946
   C   4   -0.0059480570
   C   5   -0.0306122286
   C   6   -0.0211109992
   C   7   -0.0482825961
   C   8   -0.0851488264
   C   9   -0.0796153184
   C  10    0.3327619493
   C  11   -0.0989268606
   C  12   -0.0440495311
   C  13   -0.0440495311
   C  14    0.0230809786
   C  15   -0.0478418802
   C  16   -0.0248140305
   C  17   -0.0545895338
   C  18   -0.0545895338
   C  19   -0.0612019106
   C  20   -0.0612019106
   C  21   -0.0617230355
   H  22    0.0309772085
   H  23    0.0309772085
   H  24    0.0308745670
   H  25    0.0308745670
   H  26    0.0271220663
   H  27    0.0271220663
   H  28    0.0271220663
   H  29    0.0605364709
   H  30    0.0571469029
   H  31    0.0532963122
   H  32    0.0532963122
   H  33    0.0274269287
   H  34    0.0274269287
   H  35    0.0274269287
   H  36    0.0274269287
   H  37    0.0274269287
   H  38    0.0274269287
   H  39    0.0688917472
   H  40    0.0625613059
   H  41    0.0623437558
   H  42    0.0623437558
   H  43    0.0617758595
   H  44    0.0617758595
   H  45    0.0617585839


BOND ANGLES
   3    1   10   C3   O3   C2    119.998
   1    3    4   O3   C3   C3    179.974
   1    3    6   O3   C3   C3     90.000
   1    3    7   O3   C3   C2     90.000
   4    3    6   C3   C3   C3     90.000
   4    3    7   C3   C3   C2     90.000
   6    3    7   C3   C3   C2    179.974
   3    4    5   C3   C3   C3    120.001
   3    4   22   C3   C3   HC    159.996
   3    4   23   C3   C3   HC     79.997
   5    4   22   C3   C3   HC     80.004
   5    4   23   C3   C3   HC    160.002
  22    4   23   HC   C3   HC     79.999
   4    5    8   C3   C3   C2    120.001
   4    5   24   C3   C3   HC     80.004
   4    5   25   C3   C3   HC    160.002
   8    5   24   C2   C3   HC    159.996
   8    5   25   C2   C3   HC     79.997
  24    5   25   HC   C3   HC     79.999
   3    6   26   C3   C3   HC     90.000
   3    6   27   C3   C3   HC    179.974
   3    6   28   C3   C3   HC     90.000
  26    6   27   HC   C3   HC     90.000
  26    6   28   HC   C3   HC    179.974
  27    6   28   HC   C3   HC     90.000
   3    7   11   C3   C2   C2    120.001
   3    7   29   C3   C2   HC    120.002
  11    7   29   C2   C2   HC    119.998
   5    8    9   C3   C2   C2    120.001
   5    8   30   C3   C2   HC    120.002
   9    8   30   C2   C2   HC    119.998
   8    9   12   C2   C2   C3    120.001
   8    9   13   C2   C2   C3    120.001
  12    9   13   C3   C2   C3    119.998
   1   10    2   O3   C2   O2    120.001
   1   10   14   O3   C2   C2    119.998
   2   10   14   O2   C2   C2    120.001
   7   11   31   C2   C2   HC    120.002
   7   11   32   C2   C2   HC    120.001
  31   11   32   HC   C2   HC    119.997
   9   12   36   C2   C3   HC     90.000
   9   12   37   C2   C3   HC    179.974
   9   12   38   C2   C3   HC     90.000
  36   12   37   HC   C3   HC     90.000
  36   12   38   HC   C3   HC    179.974
  37   12   38   HC   C3   HC     90.000
   9   13   33   C2   C3   HC     89.996
   9   13   34   C2   C3   HC    179.974
   9   13   35   C2   C3   HC     90.004
  33   13   34   HC   C3   HC     90.000
  33   13   35   HC   C3   HC    179.974
  34   13   35   HC   C3   HC     90.000
  10   14   15   C2   C2   C2    120.001
  10   14   39   C2   C2   HC    119.997
  15   14   39   C2   C2   HC    120.002
  14   15   16   C2   C2  Car    120.001
  14   15   40   C2   C2   HC    119.998
  16   15   40  Car   C2   HC    120.002
  15   16   17   C2  Car  Car    120.001
  15   16   18   C2  Car  Car    120.001
  17   16   18  Car  Car  Car    119.999
  16   17   19  Car  Car  Car    120.001
  16   17   41  Car  Car   HC    119.998
  19   17   41  Car  Car   HC    120.002
  16   18   20  Car  Car  Car    120.001
  16   18   42  Car  Car   HC    120.002
  20   18   42  Car  Car   HC    119.997
  17   19   21  Car  Car  Car    120.001
  17   19   43  Car  Car   HC    120.002
  21   19   43  Car  Car   HC    119.998
  18   20   21  Car  Car  Car    120.001
  18   20   44  Car  Car   HC    119.997
  21   20   44  Car  Car   HC    120.002
  19   21   20  Car  Car  Car    119.999
  19   21   45  Car  Car   HC    120.001
  20   21   45  Car  Car   HC    120.001


TORSION ANGLES
  10    1    3    4    180.000
  10    1    3    6      0.026
  10    1    3    7    179.974
   3    1   10    2      0.026
   3    1   10   14    179.974
   1    3    4    5    180.000
   1    3    4   22    180.000
   1    3    4   23    180.000
   6    3    4    5    179.974
   6    3    4   22      0.026
   6    3    4   23      0.026
   7    3    4    5      0.026
   7    3    4   22    179.974
   7    3    4   23    179.974
   1    3    6   26    179.974
   1    3    6   27    180.000
   1    3    6   28      0.026
   4    3    6   26      0.026
   4    3    6   27    180.000
   4    3    6   28    179.974
   7    3    6   26    180.000
   7    3    6   27    180.000
   7    3    6   28    180.000
   1    3    7   11      0.026
   1    3    7   29    179.974
   4    3    7   11    179.974
   4    3    7   29      0.026
   6    3    7   11    180.000
   6    3    7   29    180.000
   3    4    5    8    179.974
   3    4    5   24      0.026
   3    4    5   25      0.026
  22    4    5    8      0.026
  22    4    5   24    179.974
  22    4    5   25    179.974
  23    4    5    8      0.026
  23    4    5   24    179.974
  23    4    5   25    179.974
   4    5    8    9    179.974
   4    5    8   30      0.026
  24    5    8    9      0.026
  24    5    8   30    179.974
  25    5    8    9      0.026
  25    5    8   30    179.974
   3    7   11   31      0.026
   3    7   11   32    179.974
  29    7   11   31    179.974
  29    7   11   32      0.026
   5    8    9   12    179.974
   5    8    9   13      0.026
  30    8    9   12      0.026
  30    8    9   13    179.974
   8    9   12   36    179.974
   8    9   12   37    180.000
   8    9   12   38      0.026
  13    9   12   36      0.026
  13    9   12   37    180.000
  13    9   12   38    179.974
   8    9   13   33      0.026
   8    9   13   34      0.026
   8    9   13   35    179.974
  12    9   13   33    179.974
  12    9   13   34    179.974
  12    9   13   35      0.026
   1   10   14   15    179.974
   1   10   14   39      0.026
   2   10   14   15      0.026
   2   10   14   39    179.974
  10   14   15   16    179.974
  10   14   15   40      0.026
  39   14   15   16      0.026
  39   14   15   40    179.974
  14   15   16   17    179.974
  14   15   16   18      0.026
  40   15   16   17      0.026
  40   15   16   18    179.974
  15   16   17   19    179.974
  15   16   17   41      0.026
  18   16   17   19      0.026
  18   16   17   41    179.974
  15   16   18   20    179.974
  15   16   18   42      0.026
  17   16   18   20      0.026
  17   16   18   42    179.974
  16   17   19   21      0.026
  16   17   19   43    179.974
  41   17   19   21    179.974
  41   17   19   43      0.026
  16   18   20   21      0.026
  16   18   20   44    179.974
  42   18   20   21    179.974
  42   18   20   44      0.026
  17   19   21   20      0.026
  17   19   21   45    179.974
  43   19   21   20    179.974
  43   19   21   45      0.026
  18   20   21   19      0.026
  18   20   21   45    179.974
  44   20   21   19    179.974
  44   20   21   45      0.026


CHIRAL ATOMS
  44   20   21   45      0.026