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Products Information


ID: AN-5689
CAS:16378-21-5
Supplier:AN PharmaTech Co Ltd

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SMILES:N1(C(C(=C2c3c(CCc4c2cccc4)cccc3)CC1)C)CC	4854
FORMULA: C22H25N
MASS: 303.4406
EXACT MASS: 303.1986998
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.6181     1.0000     0.0000 
   C   4    1.6180     1.6180     1.0000     0.0000 
   C   5    1.0000     1.6180     1.6181     1.0000     0.0000 
   C   6    2.5877     1.7820     1.0000     1.7820     2.5877     0.0000 
   C   7    1.0000     1.7820     2.5877     2.5876     1.7820     3.5202 
   C   8    1.7821     1.0000     1.7820     2.5876     2.5876     2.1756 
   C   9    3.2864     2.6479     1.6935     2.0238     2.9997     1.0000 
   C  10    2.9997     2.0238     1.6935     2.6479     3.2864     1.0000 
   C  11    4.2685     3.5657     2.6579     3.0131     3.9966     1.8019 
   C  12    3.9966     3.0131     2.6579     3.5657     4.2685     1.8019 
   C  13    4.7295     3.7910     3.2295     3.9987     4.8341     2.2469 
   C  14    4.8341     3.9987     3.2295     3.7910     4.7295     2.2469 
   C  15    1.7320     2.6767     3.3317     3.0608     2.0885     4.3155 
   C  16    3.1164     2.7853     1.8010     1.5515     2.5308     1.6781 
   C  17    2.5308     1.5515     1.8010     2.7853     3.1164     1.6781 
   C  18    4.5649     3.5662     3.4537     4.4226     5.0066     2.7323 
   C  19    5.0066     4.4226     3.4537     3.5662     4.5649     2.7323 
   C  20    3.3376     2.4405     2.8381     3.8126     4.0549     2.6512 
   C  21    4.0550     3.8126     2.8382     2.4406     3.3377     2.6512 
   C  22    4.9165     4.5251     3.5252     3.3387     4.2902     3.0610 
   C  23    4.2901     3.3386     3.5251     4.5250     4.9164     3.0610 
   H  24    0.9063     0.6200     1.6153     2.1026     1.8211     2.3794 
   H  25    2.1989     2.0014     1.1202     0.6200     1.6116     1.5351 
   H  26    2.0014     2.1989     1.6116     0.6200     1.1202     2.2972 
   H  27    1.6117     2.1990     2.0015     1.1202     0.6200     2.8882 
   H  28    1.1202     2.0014     2.1990     1.6116     0.6200     3.1854 
   H  29    1.5967     2.2510     3.1347     3.2017     2.3986     4.0269 
   H  30    1.0812     1.4934     2.4337     2.6728     2.0508     3.2751 
   H  31    1.5989     1.1766     2.1361     2.7748     2.5416     2.7019 
   H  32    2.3513     1.6200     2.3513     3.1981     3.1982     2.5890 
   H  33    2.1362     1.1766     1.5990     2.5417     2.7750     1.7132 
   H  34    5.0296     4.0551     3.6179     4.4575     5.2359     2.6777 
   H  35    5.3358     4.4056     3.8123     4.5366     5.4032     2.8184 
   H  36    5.4032     4.5366     3.8123     4.4056     5.3358     2.8184 
   H  37    5.2359     4.4575     3.6179     4.0551     5.0296     2.6777 
   H  38    1.5200     2.5190     3.0114     2.5916     1.5936     4.0108 
   H  39    2.2900     3.2622     3.8517     3.4684     2.4702     4.8468 
   H  40    2.1114     2.9585     3.7285     3.5762     2.6368     4.6828 
   H  41    1.9337     0.9887     1.5127     2.4206     2.5993     1.7511 
   H  42    2.5993     2.4206     1.5127     0.9887     1.9337     1.7511 
   H  43    5.1788     4.1793     4.0220     4.9731     5.5956     3.2407 
   H  44    5.5957     4.9732     4.0221     4.1794     5.1789     3.2408 
   H  45    4.1857     4.0864     3.1596     2.5795     3.3633     3.1311 
   H  46    3.3633     2.5795     3.1596     4.0864     4.1857     3.1311 
   H  47    5.4662     5.1184     4.1199     3.8670     4.7885     3.6805 
   H  48    4.7885     3.8670     4.1199     5.1184     5.4662     3.6806 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1756     0.0000 
   C   9    4.2729     3.1646     0.0000 
   C  10    3.7864     1.9161     1.8020     0.0000 
   C  11    5.2456     3.9419     1.0000     2.2470     0.0000 
   C  12    4.7568     2.7620     2.2470     1.0000     2.2470     0.0000 
   C  13    5.5696     3.6912     2.2470     1.8019     1.8019     1.0000 
   C  14    5.7616     4.1406     1.8019     2.2470     1.0000     1.8019 
   C  15    1.0000     3.1718     4.9547     4.7005     5.9504     5.6874 
   C  16    4.1095     3.5550     1.0416     2.6541     1.7760     3.2535 
   C  17    3.1134     0.9982     2.6541     1.0416     3.2535     1.7760 
   C  18    5.1816     3.0306     3.2822     1.7760     3.2535     1.0416 
   C  19    6.0040     4.9059     1.7760     3.2822     1.0416     3.2535 
   C  20    3.7067     1.5693     3.5770     1.8001     4.0245     2.0693 
   C  21    5.0276     4.5966     1.8001     3.5770     2.0693     4.0245 
   C  22    5.9094     5.1848     2.0693     3.8304     1.8001     4.0245 
   C  23    4.7303     2.5660     3.8304     2.0693     4.0245     1.8001 
   H  24    1.3313     0.9063     3.2661     2.4844     4.1738     3.4372 
   H  25    3.1853     2.8881     1.5007     2.5070     2.4597     3.3285 
   H  26    2.8881     3.1853     2.3229     3.2175     3.2586     4.0987 
   H  27    2.2973     3.1854     3.1085     3.6947     4.0766     4.6467 
   H  28    1.5351     2.8881     3.6195     3.8300     4.6159     4.8231 
   H  29    0.6200     2.4210     4.8279     4.1876     5.7855     5.1258 
   H  30    0.6199     1.6410     4.1208     3.3925     5.0559     4.3288 
   H  31    1.7131     0.6200     3.6658     2.5308     4.4941     3.3803 
   H  32    2.5890     0.6200     3.5890     2.1006     4.2770     2.7809 
   H  33    2.7019     0.6200     2.7129     1.3064     3.4129     2.1446 
   H  34    5.8076     3.8036     2.8184     2.0318     2.4219     1.0528 
   H  35    6.1857     4.3071     2.6778     2.4219     2.0319     1.5817 
   H  36    6.3118     4.5935     2.4219     2.6778     1.5817     2.0319 
   H  37    6.1915     4.6820     2.0318     2.8184     1.0528     2.4219 
   H  38    1.1766     3.1879     4.5577     4.5122     5.5577     5.5111 
   H  39    1.6200     3.7905     5.4271     5.2828     6.4269     6.2752 
   H  40    1.1766     3.2752     5.3938     4.9596     6.3793     5.9237 
   H  41    2.4945     0.4638     2.7489     1.4559     3.4940     2.3299 
   H  42    3.5759     3.2918     1.4559     2.7489     2.3299     3.4940 
   H  43    5.8016     3.6483     3.6769     2.3299     3.4941     1.4559 
   H  44    6.5900     5.3960     2.3300     3.6769     1.4559     3.4941 
   H  45    5.1187     4.9411     2.3593     4.0931     2.6893     4.6024 
   H  46    3.5629     1.6001     4.0931     2.3593     4.6024     2.6893 
   H  47    6.4516     5.7979     2.6892     4.4446     2.3593     4.6023 
   H  48    5.1482     3.0252     4.4447     2.6893     4.6024     2.3594 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    6.4545     6.5592     0.0000 
   C  16    3.2822     2.7323     4.6099     0.0000 
   C  17    2.7323     3.2822     4.0923     3.3070     0.0000 
   C  18    1.6781     2.6541     6.1615     4.2736     2.0693     0.0000 
   C  19    2.6541     1.6781     6.6123     2.0693     4.2736     4.2280 
   C  20    3.0610     3.8304     4.7066     4.3151     1.0416     1.8001 
   C  21    3.8303     3.0609     5.4199     1.0417     4.3151     5.0654 
   C  22    3.5770     2.6512     6.3786     1.8002     4.7232     5.0461 
   C  23    2.6513     3.5770     5.7299     4.7232     1.8001     1.0416 
   H  24    4.2825     4.5645     2.3058     3.3827     1.7867     3.8559 
   H  25    3.6233     3.3001     3.6807     0.9329     2.8760     4.2652 
   H  26    4.4455     4.1246     3.1768     1.5784     3.4041     4.9929 
   H  27    5.1171     4.8961     2.3947     2.4435     3.6454     5.4518 
   H  28    5.4273     5.3465     1.5713     3.1171     3.5489     5.5116 
   H  29    5.9874     6.2493     1.0813     4.7131     3.4087     5.4498 
   H  30    5.1933     5.4779     1.5967     4.1112     2.6191     4.6711 
   H  31    4.3109     4.7420     2.7093     3.9370     1.6100     3.6033 
   H  32    3.7637     4.3434     3.5861     4.0825     1.0612     2.8281 
   H  33    3.0715     3.5456     3.6809     3.2471     0.4117     2.4809 
   H  34    0.6200     1.5816     6.7316     3.8595     2.8096     1.2824 
   H  35    0.6201     1.0528     7.0637     3.6820     3.3411     2.0498 
   H  36    1.0528     0.6201     7.1332     3.3411     3.6820     2.6949 
   H  37    1.5816     0.6200     6.9425     2.8096     3.8595     3.2552 
   H  38    6.2118     6.2302     0.6200     4.1214     4.0284     6.0785 
   H  39    7.0188     7.0796     0.6200     4.9961     4.7037     6.7719 
   H  40    6.7457     6.9282     0.6200     5.1269     4.2468     6.3045 
   H  41    3.2407     3.6768     3.4724     3.2190     0.6200     2.6892 
   H  42    3.6768     3.2407     4.0208     0.6200     3.2190     4.4709 
   H  43    1.7511     2.7489     6.7813     4.6990     2.6893     0.6200 
   H  44    2.7489     1.7511     7.2182     2.6894     4.6990     4.4009 
   H  45    4.4446     3.6806     5.3997     1.4559     4.7592     5.6404 
   H  46    3.6806     4.4446     4.5499     4.7592     1.4559     2.3593 
   H  47    4.0930     3.1310     6.8735     2.3593     5.3430     5.6126 
   H  48    3.1312     4.0931     6.1465     5.3431     2.3594     1.4559 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.0655     0.0000 
   C  21    1.8000     5.3024     0.0000 
   C  22    1.0416     5.6266     1.0416     0.0000 
   C  23    5.0462     1.0416     5.6266     5.7660     0.0000 
   H  24    5.0415     2.4757     4.3998     5.1373     3.4650     0.0000 
   H  25    2.9546     3.9174     1.8654     2.7269     4.5100     2.5595 
   H  26    3.6467     4.4325     2.2498     3.2406     5.1344     2.6294 
   H  27    4.5128     4.6160     3.0941     4.1011     5.4386     2.4398 
   H  28    5.1669     4.4233     3.8666     4.8475     5.3401     2.0264 
   H  29    6.5761     3.8533     5.6423     6.5132     4.8938     1.7056 
   H  30    5.8872     3.1273     5.0875     5.9009     4.1606     0.9167 
   H  31    5.4301     2.0074     4.9725     5.6362     3.0430     0.7216 
   H  32    5.2790     1.1408     5.1205     5.6443     2.1819     1.4480 
   H  33    4.4066     1.2904     4.2777     4.7714     2.1629     1.3751 
   H  34    3.2552     2.9193     4.4439     4.1933     2.3187     4.4898 
   H  35    2.6949     3.6028     4.1011     3.6947     3.0784     4.9019 
   H  36    2.0498     4.1012     3.6028     3.0783     3.6947     5.0828 
   H  37    1.2824     4.4439     2.9192     2.3187     4.1934     5.0438 
   H  38    6.1577     4.7553     4.8814     5.8622     5.7483     2.2838 
   H  39    7.0346     5.3266     5.7377     6.7280     6.3498     2.9187 
   H  40    7.0919     4.7393     5.9741     6.9120     5.7784     2.4874 
   H  41    4.4709     1.4558     4.2565     4.7920     2.3593     1.1667 
   H  42    2.6892     4.2565     1.4559     2.3594     4.7920     2.9814 
   H  43    4.4009     2.3593     5.4198     5.2923     1.4558     4.4759 
   H  44    0.6201     5.4198     2.3593     1.4558     5.2924     5.5889 
   H  45    2.3593     5.7709     0.6201     1.4559     6.1576     4.6418 
   H  46    5.6404     0.6200     5.7709     6.1576     1.4558     2.4613 
   H  47    1.4558     6.2424     1.4558     0.6199     6.3604     5.7267 
   H  48    5.6127     1.4559     6.2425     6.3605     0.6200     3.9315 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8297     0.0000 
   H  27    1.6169     0.8704     0.0000 
   H  28    2.2129     1.6169     0.8298     0.0000 
   H  29    3.7937     3.5076     2.8964     2.1071     0.0000 
   H  30    3.2221     3.0825     2.6353     1.9700     0.7971     0.0000 
   H  31    3.1776     3.3271     3.1608     2.7117     1.8593     1.1205 
   H  32    3.4689     3.8004     3.8005     3.4689     2.7125     1.9960 
   H  33    2.7117     3.1609     3.3273     3.1777     3.0057     2.2134 
   H  34    4.1310     4.9407     5.5658     5.8104     6.1781     5.3812 
   H  35    4.1213     4.9500     5.6568     6.0038     6.6071     5.8132 
   H  36    3.9198     4.7446     5.5134     5.9511     6.7803     5.9993 
   H  37    3.5110     4.3113     5.1276     5.6496     6.7046     5.9487 
   H  38    3.2052     2.6316     1.8140     1.0154     1.5201     1.7880 
   H  39    4.0817     3.4903     2.6500     1.8823     1.6310     2.2128 
   H  40    4.1941     3.7453     2.9913     2.1623     0.8924     1.6343 
   H  41    2.6326     3.0367     3.1627     2.9858     2.8070     2.0128 
   H  42    0.4219     0.9602     1.8236     2.5077     4.1887     3.6351 
   H  43    4.7744     5.5277     6.0234     6.1116     6.0659     5.2891 
   H  44    3.5703     4.2668     5.1329     5.7832     7.1541     6.4507 
   H  45    2.0859     2.2432     3.0143     3.8287     5.7386     5.2512 
   H  46    4.2714     4.7021     4.7776     4.4791     3.6115     2.9533 
   H  47    3.2676     3.7056     4.5468     5.3224     7.0613     6.4706 
   H  48    5.1216     5.7313     6.0044     5.8631     5.2533     4.5568 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2401     0.8768     0.0000 
   H  34    4.4193     3.7745     3.1897     0.0000 
   H  35    4.9271     4.3616     3.6872     0.7732     0.0000 
   H  36    5.2059     4.7356     3.9833     1.4597     0.7240     0.0000 
   H  37    5.2720     4.9190     4.1007     2.1172     1.4597     0.7732 
   H  38    2.8208     3.6788     3.6245     6.5373     6.8088     6.8210 
   H  39    3.3281     4.2050     4.2928     7.3146     7.6232     7.6638 
   H  40    2.7372     3.5993     3.8380     6.9758     7.3621     7.4838 
   H  41    1.0749     0.8641     0.2088     3.3788     3.8585     4.1319 
   H  42    3.5961     3.8634     3.0836     4.2195     4.1319     3.8585 
   H  43    4.2158     3.4259     3.1009     1.1927     1.9379     2.6469 
   H  44    5.9413     5.7304     4.8684     3.3059     2.6469     1.9379 
   H  45    5.2618     5.4956     4.6809     5.0562     4.7211     4.2183 
   H  46    1.8586     1.0135     1.5607     3.5243     4.2183     4.7211 
   H  47    6.2405     6.2624     5.3902     4.7014     4.1499     3.4914 
   H  48    3.4379     2.5611     2.6933     2.7186     3.4916     4.1500 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.5743     0.0000 
   H  39    7.4376     0.8768     0.0000 
   H  40    7.3446     1.2400     0.8768     0.0000 
   H  41    4.2195     3.4173     4.0840     3.6339     0.0000 
   H  42    3.3788     3.5171     4.3894     4.5533     3.0172     0.0000 
   H  43    3.3059     6.6943     7.3915     6.9230     3.3092     4.9495 
   H  44    1.1927     6.7709     7.6476     7.6896     4.9496     3.3093 
   H  45    3.5243     4.8282     5.6564     5.9810     4.6375     1.6658 
   H  46    5.0562     4.6785     5.1644     4.5037     1.6658     4.6375 
   H  47    2.7185     6.3372     7.1928     7.4229     5.4088     2.8787 
   H  48    4.7015     6.2103     6.7658     6.1450     2.8787     5.4088 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.4900     0.0000 
   H  45    6.0135     2.8788     0.0000 
   H  46    2.8787     6.0135     6.2082     0.0000 
   H  47    5.8290     1.6657     1.6657     6.7763     0.0000 
   H  48    1.6658     5.8291     6.7764     1.6657     6.9495     0.0000 




ATOMIC CHARGES
   N   1   -0.2959321014
   C   2    0.0297311543
   C   3   -0.0433095488
   C   4   -0.0165520485
   C   5    0.0031905132
   C   6   -0.0094647197
   C   7   -0.0033800992
   C   8   -0.0456081292
   C   9   -0.0141186334
   C  10   -0.0141186334
   C  11   -0.0393305537
   C  12   -0.0393305537
   C  13   -0.0230990247
   C  14   -0.0230990247
   C  15   -0.0523403515
   C  16   -0.0537522421
   C  17   -0.0537522421
   C  18   -0.0579868266
   C  19   -0.0579868266
   C  20   -0.0611673183
   C  21   -0.0611673183
   C  22   -0.0614655618
   C  23   -0.0614655618
   H  24    0.0506444076
   H  25    0.0323137183
   H  26    0.0323137183
   H  27    0.0429763892
   H  28    0.0429763892
   H  29    0.0423974725
   H  30    0.0423974725
   H  31    0.0247882861
   H  32    0.0247882861
   H  33    0.0247882861
   H  34    0.0316497399
   H  35    0.0316497399
   H  36    0.0316497399
   H  37    0.0316497399
   H  38    0.0242004608
   H  39    0.0242004608
   H  40    0.0242004608
   H  41    0.0623703438
   H  42    0.0623703438
   H  43    0.0620469321
   H  44    0.0620469321
   H  45    0.0617762845
   H  46    0.0617762845
   H  47    0.0617668814
   H  48    0.0617668814


BOND ANGLES
   2    1    5   C3   N3   C3    107.998
   2    1    7   C3   N3   C3    126.000
   5    1    7   C3   N3   C3    126.001
   1    2    3   N3   C3   C2    108.003
   1    2    8   N3   C3   C3    125.997
   1    2   24   N3   C3   HC     62.998
   3    2    8   C2   C3   C3    126.000
   3    2   24   C2   C3   HC    171.001
   8    2   24   C3   C3   HC     62.998
   2    3    4   C3   C2   C3    107.997
   2    3    6   C3   C2   C2    126.001
   4    3    6   C3   C2   C2    126.001
   3    4    5   C2   C3   C3    108.003
   3    4   25   C2   C3   HC     84.000
   3    4   26   C2   C3   HC    168.001
   5    4   25   C3   C3   HC    167.997
   5    4   26   C3   C3   HC     83.996
  25    4   26   HC   C3   HC     84.000
   1    5    4   N3   C3   C3    107.998
   1    5   27   N3   C3   HC    168.001
   1    5   28   N3   C3   HC     84.001
   4    5   27   C3   C3   HC     84.000
   4    5   28   C3   C3   HC    168.001
  27    5   28   HC   C3   HC     84.001
   3    6    9   C2   C2  Car    115.714
   3    6   10   C2   C2  Car    115.714
   9    6   10  Car   C2  Car    128.571
   1    7   15   N3   C3   C3    119.994
   1    7   29   N3   C3   HC    160.001
   1    7   30   N3   C3   HC     79.995
  15    7   29   C3   C3   HC     80.004
  15    7   30   C3   C3   HC    160.011
  29    7   30   HC   C3   HC     80.007
   2    8   31   C3   C3   HC     89.992
   2    8   32   C3   C3   HC    179.974
   2    8   33   C3   C3   HC     89.999
  31    8   32   HC   C3   HC     90.012
  31    8   33   HC   C3   HC    179.974
  32    8   33   HC   C3   HC     89.997
   6    9   11   C2  Car  Car    128.571
   6    9   16   C2  Car  Car    110.542
  11    9   16  Car  Car  Car    120.887
   6   10   12   C2  Car  Car    128.571
   6   10   17   C2  Car  Car    110.542
  12   10   17  Car  Car  Car    120.887
   9   11   14  Car  Car   C3    128.571
   9   11   19  Car  Car  Car    120.881
  14   11   19   C3  Car  Car    110.549
  10   12   13  Car  Car   C3    128.571
  10   12   18  Car  Car  Car    120.881
  13   12   18   C3  Car  Car    110.549
  12   13   14  Car   C3   C3    128.573
  12   13   34  Car   C3   HC     77.141
  12   13   35  Car   C3   HC    154.287
  14   13   34   C3   C3   HC    154.286
  14   13   35   C3   C3   HC     77.140
  34   13   35   HC   C3   HC     77.146
  11   14   13  Car   C3   C3    128.573
  11   14   36  Car   C3   HC    154.287
  11   14   37  Car   C3   HC     77.141
  13   14   36   C3   C3   HC     77.140
  13   14   37   C3   C3   HC    154.286
  36   14   37   HC   C3   HC     77.146
   7   15   38   C3   C3   HC     90.002
   7   15   39   C3   C3   HC    179.974
   7   15   40   C3   C3   HC     89.998
  38   15   39   HC   C3   HC     90.000
  38   15   40   HC   C3   HC    179.974
  39   15   40   HC   C3   HC     90.000
   9   16   21  Car  Car  Car    119.552
   9   16   42  Car  Car   HC    120.227
  21   16   42  Car  Car   HC    120.220
  10   17   20  Car  Car  Car    119.558
  10   17   41  Car  Car   HC    120.227
  20   17   41  Car  Car   HC    120.215
  12   18   23  Car  Car  Car    119.559
  12   18   43  Car  Car   HC    120.222
  23   18   43  Car  Car   HC    120.218
  11   19   22  Car  Car  Car    119.563
  11   19   44  Car  Car   HC    120.221
  22   19   44  Car  Car   HC    120.216
  17   20   23  Car  Car  Car    119.557
  17   20   46  Car  Car   HC    120.229
  23   20   46  Car  Car   HC    120.214
  16   21   22  Car  Car  Car    119.562
  16   21   45  Car  Car   HC    120.217
  22   21   45  Car  Car   HC    120.221
  19   22   21  Car  Car  Car    119.554
  19   22   47  Car  Car   HC    120.225
  21   22   47  Car  Car   HC    120.220
  18   23   20  Car  Car  Car    119.558
  18   23   48  Car  Car   HC    120.224
  20   23   48  Car  Car   HC    120.218


TORSION ANGLES
   5    1    2    3      0.026
   5    1    2    8    179.974
   5    1    2   24    179.974
   7    1    2    3    179.974
   7    1    2    8      0.026
   7    1    2   24      0.026
   2    1    5    4      0.026
   2    1    5   27    179.974
   2    1    5   28    179.974
   7    1    5    4    179.974
   7    1    5   27      0.026
   7    1    5   28      0.026
   2    1    7   15    179.974
   2    1    7   29      0.026
   2    1    7   30      0.026
   5    1    7   15      0.026
   5    1    7   29    179.974
   5    1    7   30    179.974
   1    2    3    4      0.026
   1    2    3    6    179.974
   8    2    3    4    179.974
   8    2    3    6      0.026
  24    2    3    4      0.026
  24    2    3    6    179.974
   1    2    8   31      0.026
   1    2    8   32    179.974
   1    2    8   33    179.974
   3    2    8   31    179.974
   3    2    8   32      0.026
   3    2    8   33      0.026
  24    2    8   31      0.026
  24    2    8   32    179.974
  24    2    8   33    179.974
   2    3    4    5      0.026
   2    3    4   25    179.974
   2    3    4   26    179.974
   6    3    4    5    179.974
   6    3    4   25      0.026
   6    3    4   26      0.026
   2    3    6    9    179.974
   2    3    6   10      0.026
   4    3    6    9      0.026
   4    3    6   10    179.974
   3    4    5    1      0.026
   3    4    5   27    179.974
   3    4    5   28    179.974
  25    4    5    1    179.974
  25    4    5   27      0.026
  25    4    5   28      0.026
  26    4    5    1    179.974
  26    4    5   27      0.026
  26    4    5   28      0.026
   3    6    9   11    179.974
   3    6    9   16      0.026
  10    6    9   11      0.026
  10    6    9   16    179.974
   3    6   10   12    179.974
   3    6   10   17      0.026
   9    6   10   12      0.026
   9    6   10   17    179.974
   1    7   15   38      0.026
   1    7   15   39    179.974
   1    7   15   40    179.974
  29    7   15   38    179.974
  29    7   15   39      0.026
  29    7   15   40      0.026
  30    7   15   38    179.974
  30    7   15   39      0.026
  30    7   15   40      0.026
   6    9   11   14      0.026
   6    9   11   19    179.974
  16    9   11   14    179.974
  16    9   11   19      0.026
   6    9   16   21    179.974
   6    9   16   42      0.026
  11    9   16   21      0.026
  11    9   16   42    179.974
   6   10   12   13      0.026
   6   10   12   18    179.974
  17   10   12   13    179.974
  17   10   12   18      0.026
   6   10   17   20    179.974
   6   10   17   41      0.026
  12   10   17   20      0.026
  12   10   17   41    179.974
   9   11   14   13      0.026
   9   11   14   36    179.974
   9   11   14   37    179.974
  19   11   14   13    179.974
  19   11   14   36      0.026
  19   11   14   37      0.026
   9   11   19   22      0.026
   9   11   19   44    179.974
  14   11   19   22    179.974
  14   11   19   44      0.026
  10   12   13   14      0.026
  10   12   13   34    179.974
  10   12   13   35    179.974
  18   12   13   14    179.974
  18   12   13   34      0.026
  18   12   13   35      0.026
  10   12   18   23      0.026
  10   12   18   43    179.974
  13   12   18   23    179.974
  13   12   18   43      0.026
  12   13   14   11      0.026
  12   13   14   36    179.974
  12   13   14   37    179.974
  34   13   14   11    179.974
  34   13   14   36      0.026
  34   13   14   37      0.026
  35   13   14   11    179.974
  35   13   14   36      0.026
  35   13   14   37      0.026
   9   16   21   22      0.026
   9   16   21   45    179.974
  42   16   21   22    179.974
  42   16   21   45      0.026
  10   17   20   23      0.026
  10   17   20   46    179.974
  41   17   20   23    179.974
  41   17   20   46      0.026
  12   18   23   20      0.026
  12   18   23   48    179.974
  43   18   23   20    179.974
  43   18   23   48      0.026
  11   19   22   21      0.026
  11   19   22   47    179.974
  44   19   22   21    179.974
  44   19   22   47      0.026
  17   20   23   18      0.026
  17   20   23   48    179.974
  46   20   23   18    179.974
  46   20   23   48      0.026
  16   21   22   19      0.026
  16   21   22   47    179.974
  45   21   22   19    179.974
  45   21   22   47      0.026


CHIRAL ATOMS
  45   21   22   47      0.026