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HC Yellow 7
HC Yellow 7 ID: API-28761
CAS:104226-21-3
Supplier:APIchem

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SMILES:OCCN(c1cc(c(/N=N/c2ccc(N)cc2)cc1)C)CCO	ChemMol.com
FORMULA: C17H22N4O2
MASS: 314.3822
EXACT MASS: 314.1742760
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    2.6457     2.6458     0.0000 
   N   4    6.2450     6.2450     4.0000     0.0000 
   N   5    7.0000     6.5574     4.5826     1.0001     0.0000 
   N   6   10.8167    10.5357     8.5440     4.5826     4.0000     0.0000 
   C   7    3.4641     3.4641     1.0000     3.0000     3.6056     7.5498 
   C   8    3.0000     1.7320     1.0001     4.5826     5.0000     9.0000 
   C   9    1.7320     3.0000     1.0000     4.5826     5.2915     9.1652 
   C  10    3.6055     4.3589     1.7320     2.6457     3.4641     7.2111 
   C  11    4.5826     5.1962     2.6457     1.7320     2.6458     6.2450 
   C  12    4.3589     3.6055     1.7321     2.6458     3.0000     7.0000 
   C  13    1.0000     2.6458     1.7320     5.5678     6.2450    10.1489 
   C  14    2.6458     1.0000     1.7321     5.5678     6.0000    10.0000 
   C  15    5.2915     5.2915     3.0000     1.0000     1.7321     5.5678 
   C  16    5.1962     4.5826     2.6458     1.7321     2.0000     6.0000 
   C  17    5.0000     6.0828     3.4641     2.0000     3.0000     6.0828 
   C  18    7.9373     7.5498     5.5678     1.7321     1.0000     3.0000 
   C  19    8.7178     8.0000     6.2450     2.6458     1.7320     2.6457 
   C  20    8.1853     8.1854     6.0000     2.0000     1.7321     2.6458 
   C  21    9.8489     9.5394     7.5498     3.6056     3.0000     1.0000 
   C  22    9.6437     9.0000     7.2111     3.4641     2.6457     1.7320 
   C  23    9.1651     9.1652     7.0000     3.0000     2.6458     1.7321 
   H  24    3.4977     2.1829     1.0813     4.0630     4.4225     8.4201 
   H  25    3.4977     1.4155     1.5969     4.8385     5.1441     9.1281 
   H  26    1.4155     3.4977     1.5968     4.8385     5.6193     9.4042 
   H  27    2.1829     3.4977     1.0812     4.0630     4.8263     8.6390 
   H  28    3.2069     4.4726     1.8396     3.1407     4.0130     7.6540 
   H  29    4.4726     3.2069     1.8397     3.1408     3.3533     7.3297 
   H  30    1.5968     2.0783     1.4155     5.3983     5.9981     9.9557 
   H  31    1.0813     2.3874     2.1828     6.1176     6.7558    10.6912 
   H  32    2.3874     1.0813     2.1829     6.1177     6.5860    10.5847 
   H  33    2.0783     1.5968     1.4155     5.3983     5.9239     9.9111 
   H  34    5.7415     4.8212     3.1408     1.8397     1.7732     5.7153 
   H  35    4.4739     5.8449     3.1995     2.5557     3.5505     6.7008 
   H  36    5.3371     6.6486     4.0130     2.3715     3.3533     6.0634 
   H  37    5.5456     6.3723     3.8121     1.4955     2.4825     5.4651 
   H  38    0.6200     3.5191     3.1407     6.8428     7.5792    11.4195 
   H  39    3.5191     0.6200     3.1408     6.8428     7.1725    11.1537 
   H  40    8.6686     7.7087     6.1257     2.8292     1.8396     3.1407 
   H  41    7.7823     8.0178     5.7153     1.7732     1.8397     3.1408 
   H  42   10.1333     9.3255     7.6540     4.0130     3.1407     1.8396 
   H  43    9.3864     9.5825     7.3297     3.3533     3.1408     1.8397 
   H  44   11.2554    10.8150     8.9210     5.0104     4.3433     0.6200 
   H  45   11.0047    10.9007     8.8161     4.8212     4.3433     0.6201 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    1.0000     2.6458     2.0000     0.0000 
   C  11    1.7320     3.4641     3.0000     1.0000     0.0000 
   C  12    1.0001     2.0000     2.6458     1.7321     2.0000     0.0000 
   C  13    2.6457     2.0000     1.0000     3.0000     4.0000     3.4641 
   C  14    2.6458     1.0000     2.0000     3.4641     4.3589     3.0000 
   C  15    2.0000     3.6056     3.6055     1.7320     1.0000     1.7321 
   C  16    1.7321     3.0000     3.4641     2.0000     1.7321     1.0000 
   C  17    2.6457     4.3589     3.6055     1.7320     1.0000     3.0000 
   C  18    4.5826     6.0000     6.2450     4.3589     3.4641     4.0000 
   C  19    5.2915     6.5574     7.0000     5.1962     4.3589     4.5826 
   C  20    5.0000     6.5574     6.5574     4.5826     3.6055     4.5826 
   C  21    6.5574     8.0000     8.1854     6.2450     5.2915     6.0000 
   C  22    6.2450     7.5498     7.9373     6.0828     5.1962     5.5678 
   C  23    6.0000     7.5498     7.5498     5.5678     4.5826     5.5678 
   H  24    1.4156     0.6200     2.0295     2.4059     3.1022     1.4332 
   H  25    2.1830     0.6200     2.3452     3.1513     3.8918     2.1944 
   H  26    2.1829     2.3452     0.6200     2.1944     3.1671     3.1513 
   H  27    1.4155     2.0295     0.6200     1.4332     2.4267     2.4059 
   H  28    1.4157     2.8292     1.7732     0.6200     1.4158     2.2901 
   H  29    1.4158     1.7732     2.8292     2.2901     2.6200     0.6200 
   H  30    2.4059     1.4332     1.0812     2.9561     3.9399     3.1021 
   H  31    3.1512     2.1943     1.5967     3.5889     4.5875     3.8917 
   H  32    3.1512     1.5967     2.1943     3.8917     4.8281     3.5889 
   H  33    2.4059     1.0812     1.4332     3.1021     4.0506     2.9561 
   H  34    2.2901     3.3533     4.0130     2.6200     2.2901     1.4158 
   H  35    2.5121     4.1517     3.1879     1.5200     1.1766     3.0634 
   H  36    3.2379     4.9340     4.0601     2.2900     1.6199     3.6200 
   H  37    2.9083     4.6403     4.0750     2.1114     1.1766     3.0634 
   H  38    4.0130     3.3533     2.2901     4.2100     5.1927     4.8708 
   H  39    4.0131     2.2901     3.3533     4.8708     5.7415     4.2100 
   H  40    5.2100     6.3470     6.9386     5.2330     4.4726     4.4186 
   H  41    4.7206     6.3470     6.1987     4.2029     3.2069     4.4187 
   H  42    6.7056     7.9350     8.4157     6.6018     5.7415     5.9770 
   H  43    6.3328     7.9350     7.8169     5.8193     4.8212     5.9770 
   H  44    7.9350     9.3255     9.5825     7.6540     6.7056     7.3297 
   H  45    7.8169     9.3255     9.3864     7.4070     6.4222     7.3297 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    4.5826     4.5826     0.0000 
   C  16    4.3589     4.0000     1.0001     0.0000 
   C  17    4.5826     5.1962     1.7320     2.6458     0.0000 
   C  18    7.2111     7.0000     2.6458     3.0000     3.6056     0.0000 
   C  19    7.9373     7.5498     3.4641     3.6055     4.5826     1.0000 
   C  20    7.5498     7.5498     3.0000     3.6056     3.4641     1.0001 
   C  21    9.1652     9.0000     4.5826     5.0000     5.1962     2.0000 
   C  22    8.8882     8.5440     4.3589     4.5826     5.2915     1.7320 
   C  23    8.5440     8.5440     4.0000     4.5826     4.3589     1.7321 
   H  24    2.5068     1.5967     3.1102     2.4267     4.0507     5.4215 
   H  25    2.5069     1.0812     3.8982     3.1671     4.8282     6.1381 
   H  26    1.0812     2.5069     3.8982     3.8918     3.6167     6.5416 
   H  27    1.5967     2.5068     3.1102     3.1022     2.9898     5.7557 
   H  28    2.7431     3.5192     2.2900     2.6200     1.8397     4.8708 
   H  29    3.5192     2.7431     2.2901     1.4158     3.6200     4.3433 
   H  30    0.6200     1.1267     4.3997     4.0506     4.6339     6.9829 
   H  31    0.6200     1.6278     5.1245     4.8281     5.1957     7.7334 
   H  32    1.6278     0.6200     5.1245     4.5875     5.6148     7.5856 
   H  33    1.1267     0.6200     4.3997     3.9399     4.8210     6.9193 
   H  34    4.8708     4.3433     1.4158     0.6200     3.1408     2.7431 
   H  35    4.1339     4.9156     2.1114     2.9083     0.6200     4.2047 
   H  36    5.0104     5.7415     2.2900     3.2380     0.6200     3.8242 
   H  37    5.0675     5.5322     1.5200     2.5121     0.6200     3.0148 
   H  38    1.4158     2.8292     5.8808     5.7415     5.6200     8.5255 
   H  39    2.8292     1.4158     5.8809     5.1927     6.6018     8.1660 
   H  40    7.8437     7.3256     3.5192     3.4849     4.8212     1.4157 
   H  41    7.1975     7.3256     2.7431     3.4849     2.9435     1.4158 
   H  42    9.3512     8.9210     4.8708     5.0104     5.8808     2.2900 
   H  43    8.8161     8.9210     4.3433     5.0104     4.4726     2.2901 
   H  44   10.5567    10.3240     5.9770     6.3328     6.6018     3.3533 
   H  45   10.3790    10.3240     5.8193     6.3328     6.1648     3.3533 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.7320     1.7321     0.0000 
   C  22    1.0000     2.0000     1.0000     0.0000 
   C  23    2.0000     1.0000     1.0001     1.7321     0.0000 
   H  24    5.9534     6.0148     7.4204     6.9482     7.0009     0.0000 
   H  25    6.6126     6.7707     8.1307     7.6120     7.7497     0.7971 
   H  26    7.3456     6.7707     8.4394     8.2567     7.7497     2.6463 
   H  27    6.5507     6.0148     7.6679     7.4664     7.0009     2.1561 
   H  28    5.7415     5.0104     6.7056     6.6018     5.9770     2.7169 
   H  29    4.8212     5.0104     6.3328     5.8193     5.9770     1.1541 
   H  30    7.6548     7.3967     8.9627     8.6244     8.3962     1.9884 
   H  31    8.4274     8.1090     9.7024     9.3908     9.1061     2.7727 
   H  32    8.1542     8.1090     9.5849     9.1464     9.1061     2.2063 
   H  33    7.5383     7.3967     8.9132     8.5212     8.3962     1.6888 
   H  34    3.2069     3.4849     4.7206     4.2029     4.4187     2.7467 
   H  35    5.1724     4.0840     5.8161     5.9015     4.9753     3.9245 
   H  36    4.8212     3.5191     5.2330     5.4428     4.3317     4.6496 
   H  37    4.0019     2.8441     4.5762     4.6842     3.7437     4.2641 
   H  38    9.2900     8.7923    10.4482    10.2247     9.7747     3.8988 
   H  39    8.6200     8.7923    10.1570     9.6200     9.7747     2.7806 
   H  40    0.6200     2.2901     2.2900     1.4158     2.6200     5.7325 
   H  41    2.2901     0.6200     2.2901     2.6200     1.4158     5.8353 
   H  42    1.4158     2.6200     1.4157     0.6200     2.2901     7.3249 
   H  43    2.6200     1.4158     1.4158     2.2901     0.6200     7.4056 
   H  44    2.8292     3.1408     1.4158     1.8397     2.2901     8.7334 
   H  45    3.1408     2.8292     1.4158     2.2901     1.8397     8.7595 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.9533     0.0000 
   H  27    2.6463     0.7971     0.0000 
   H  28    3.3947     1.7992     1.1541     0.0000 
   H  29    1.7992     3.3947     2.7169     2.8059     0.0000 
   H  30    1.9015     1.4515     1.6888     2.8258     3.0690     0.0000 
   H  31    2.5913     1.6888     2.2063     3.3572     3.8653     0.7971 
   H  32    1.6888     2.5913     2.7727     3.8653     3.3572     1.1417 
   H  33    1.4515     1.9015     1.9884     3.0690     2.8258     0.5109 
   H  34    3.4185     4.4691     3.6870     3.2400     1.6200     4.5177 
   H  35    4.6702     3.1224     2.5683     1.4245     3.6727     4.2492 
   H  36    5.4201     3.9970     3.4401     2.2901     4.2400     5.1153 
   H  37    5.0577     4.1450     3.4714     2.3470     3.6727     5.0654 
   H  38    3.7875     2.0284     2.7806     3.8242     4.9340     1.9203 
   H  39    2.0284     3.7875     3.8988     4.9340     3.8242     2.3361 
   H  40    6.3473     7.3274     6.5303     5.8080     4.5826     7.5187 
   H  41    6.6118     6.3674     5.6334     4.5826     4.9003     7.0879 
   H  42    7.9572     8.7590     7.9648     7.1370     6.1810     9.0610 
   H  43    8.1697     7.9733     7.2476     6.1810     6.4201     8.7069 
   H  44    9.4180     9.8481     9.0732     8.1202     7.6200    10.3362 
   H  45    9.4874     9.5892     8.8401     7.8144     7.6953    10.2190 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.3079     0.0000 
   H  33    1.1417     0.7971     0.0000 
   H  34    5.3074     4.9496     4.3562     0.0000 
   H  35    4.7529     5.2851     4.4881     3.4624     0.0000 
   H  36    5.6292     6.1338     5.3371     3.7058     0.8768     0.0000 
   H  37    5.6718     5.9907     5.2068     2.9170     1.2399     0.8768 
   H  38    1.2046     2.4458     2.3361     6.2700     5.0925     5.9543 
   H  39    2.4458     1.2046     1.9203     5.4400     6.3310     7.1535 
   H  40    8.3040     7.9386     7.3630     3.0074     5.3849     5.1242 
   H  41    7.7735     7.8633     7.1265     3.4724     3.5606     2.9435 
   H  42    9.8369     9.5304     8.9322     4.5826     6.4867     6.0492 
   H  43    9.3933     9.4678     8.7383     4.9003     5.0752     4.3589 
   H  44   11.0851    10.9183    10.2666     6.0000     7.2216     6.6131 
   H  45   10.9369    10.8974    10.2026     6.0953     6.7753     6.0827 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.1647     0.0000 
   H  39    6.9178     3.4641     0.0000 
   H  40    4.2731     9.2230     8.3273     0.0000 
   H  41    2.3279     8.3955     8.6142     2.8059     0.0000 
   H  42    5.2782    10.7057     9.9445     1.6200     3.2400     0.0000 
   H  43    3.8755    10.0017    10.1859     3.2400     1.6200     2.8059 
   H  44    5.9822    11.8521    11.4347     3.2380     3.6739     1.7320 
   H  45    5.5563    11.6143    11.5158     3.6739     3.2380     2.4522 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    2.4522     0.0000 
   H  45    1.7320     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3934616165
   O   2   -0.3934616165
   N   3   -0.3255206331
   N   4   -0.1490428423
   N   5   -0.1493008574
   N   6   -0.3579575028
   C   7    0.0301872508
   C   8    0.0354384610
   C   9    0.0354384610
   C  10   -0.0356760412
   C  11   -0.0215842485
   C  12   -0.0385813439
   C  13    0.0598614182
   C  14    0.0598614182
   C  15    0.0891722330
   C  16   -0.0325409075
   C  17   -0.0375838784
   C  18    0.0862812564
   C  19   -0.0328117582
   C  20   -0.0328117582
   C  21    0.0246676882
   C  22   -0.0389892536
   C  23   -0.0389892536
   H  24    0.0486148549
   H  25    0.0486148549
   H  26    0.0486148549
   H  27    0.0486148549
   H  28    0.0639292339
   H  29    0.0636658644
   H  30    0.0572634290
   H  31    0.0572634290
   H  32    0.0572634290
   H  33    0.0572634290
   H  34    0.0639923345
   H  35    0.0278195664
   H  36    0.0278195664
   H  37    0.0278195664
   H  38    0.2094631654
   H  39    0.2094631654
   H  40    0.0639835495
   H  41    0.0639835495
   H  42    0.0636535969
   H  43    0.0636535969
   H  44    0.1423227167
   H  45    0.1423227167


BOND ANGLES
  13    1   38   C3   O3   HO    120.001
  14    2   39   C3   O3   HO    120.001
   7    3    8  Car  Npl   C3    119.998
   7    3    9  Car  Npl   C3    120.001
   8    3    9   C3  Npl   C3    120.001
   5    4   15   N2   N2  Car    119.998
   4    5   18   N2   N2  Car    119.998
  21    6   44  Car  Npl   HC    120.002
  21    6   45  Car  Npl   HC    119.997
  44    6   45   HC  Npl   HC    120.001
   3    7   10  Npl  Car  Car    120.001
   3    7   12  Npl  Car  Car    119.998
  10    7   12  Car  Car  Car    120.001
   3    8   14  Npl   C3   C3    119.998
   3    8   24  Npl   C3   HC     79.998
   3    8   25  Npl   C3   HC    160.005
  14    8   24   C3   C3   HC    160.004
  14    8   25   C3   C3   HC     79.997
  24    8   25   HC   C3   HC     80.007
   3    9   13  Npl   C3   C3    120.001
   3    9   26  Npl   C3   HC    160.002
   3    9   27  Npl   C3   HC     79.995
  13    9   26   C3   C3   HC     79.997
  13    9   27   C3   C3   HC    160.004
  26    9   27   HC   C3   HC     80.007
   7   10   11  Car  Car  Car    120.001
   7   10   28  Car  Car   HC    119.998
  11   10   28  Car  Car   HC    120.002
  10   11   15  Car  Car  Car    120.001
  10   11   17  Car  Car   C3    120.001
  15   11   17  Car  Car   C3    119.999
   7   12   16  Car  Car  Car    119.998
   7   12   29  Car  Car   HC    120.000
  16   12   29  Car  Car   HC    120.002
   1   13    9   O3   C3   C3    120.001
   1   13   30   O3   C3   HC    160.002
   1   13   31   O3   C3   HC     80.004
   9   13   30   C3   C3   HC     79.997
   9   13   31   C3   C3   HC    159.996
  30   13   31   HC   C3   HC     79.999
   2   14    8   O3   C3   C3    120.001
   2   14   32   O3   C3   HC     80.004
   2   14   33   O3   C3   HC    160.002
   8   14   32   C3   C3   HC    159.996
   8   14   33   C3   C3   HC     79.997
  32   14   33   HC   C3   HC     79.999
   4   15   11   N2  Car  Car    120.001
   4   15   16   N2  Car  Car    119.998
  11   15   16  Car  Car  Car    120.001
  12   16   15  Car  Car  Car    119.998
  12   16   34  Car  Car   HC    120.002
  15   16   34  Car  Car   HC    120.000
  11   17   35  Car   C3   HC     90.001
  11   17   36  Car   C3   HC    179.974
  11   17   37  Car   C3   HC     89.999
  35   17   36   HC   C3   HC     90.000
  35   17   37   HC   C3   HC    179.974
  36   17   37   HC   C3   HC     90.000
   5   18   19   N2  Car  Car    120.001
   5   18   20   N2  Car  Car    119.998
  19   18   20  Car  Car  Car    120.001
  18   19   22  Car  Car  Car    120.001
  18   19   40  Car  Car   HC    119.998
  22   19   40  Car  Car   HC    120.002
  18   20   23  Car  Car  Car    119.998
  18   20   41  Car  Car   HC    120.000
  23   20   41  Car  Car   HC    120.002
   6   21   22  Npl  Car  Car    120.001
   6   21   23  Npl  Car  Car    119.998
  22   21   23  Car  Car  Car    120.001
  19   22   21  Car  Car  Car    120.001
  19   22   42  Car  Car   HC    120.002
  21   22   42  Car  Car   HC    119.998
  20   23   21  Car  Car  Car    119.998
  20   23   43  Car  Car   HC    120.002
  21   23   43  Car  Car   HC    120.000


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