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5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide ID: AN-489
CAS:163521-12-8
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c2c(cc(N3CCN(CC3)CCCCc3c4c([nH]c3)ccc(c4)C#N)cc2)cc1C(=O)N	6918314
FORMULA: C26H27N5O2
MASS: 441.5249
EXACT MASS: 441.2164751
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6707     0.0000 
   N   3    5.9755     7.4468     0.0000 
   N   4    3.9773     5.6295     2.0000     0.0000 
   N   5   11.5916    13.0754     5.6654     7.6300     0.0000 
   N   6    2.0845     1.7320     7.8983     5.9292    13.5563     0.0000 
   N   7   12.4258    14.6232     7.7381     9.0948     4.9762    14.5087 
   C   8    5.5765     7.3612     1.0000     1.7321     6.0409     7.5929 
   C   9    5.5111     6.6963     1.0001     1.7320     6.3845     7.3144 
   C  10    4.5992     6.5042     1.7321     1.0000     7.0394     6.6360 
   C  11    4.5198     5.7410     1.7321     1.0000     7.3363     6.3156 
   C  12    6.9750     8.3867     1.0000     3.0000     4.6944     8.8880 
   C  13    7.5488     9.1624     1.7320     3.6055     4.0465     9.5330 
   C  14    8.5398    10.0913     2.6458     4.5826     3.0518    10.5116 
   C  15    2.9792     4.7759     3.0000     1.0000     8.6184     4.9540 
   C  16    9.1795    10.8833     3.4641     5.2915     2.5788    11.1971 
   C  17   10.1590    11.8037     4.3589     6.2450     1.6095    12.1650 
   C  18    2.5576     3.8982     3.6055     1.7320     9.2704     4.3197 
   C  19    2.6956     4.9540     3.6056     1.7320     9.0373     4.7759 
   C  20   10.9068    12.6577     5.2388     7.0555     1.6117    12.9412 
   C  21    1.6117     3.0518     4.5826     2.6458    10.2470     3.3235 
   C  22   10.6165    12.0813     4.6765     6.6487     0.9941    12.5715 
   C  23    0.9941     3.3235     5.0001     3.0000    10.6017     3.0518 
   C  24    1.8228     4.3197     4.5826     2.6457    10.0365     3.8982 
   C  25   11.7608    13.4116     5.9650     7.8561     0.9940    13.7734 
   C  26    1.6094     2.0845     5.4101     3.5497    11.0663     2.6707 
   C  27   10.9990    12.9115     5.6141     7.2820     2.5576    13.0641 
   C  28   12.6371    14.3534     6.9132     8.7697     1.8227    14.6676 
   C  29    0.9940     1.7320     6.1919     4.2473    11.8564     1.7320 
   C  30   11.9315    13.8873     6.6129     8.2594     2.9792    14.0038 
   C  31   12.7169    14.5778     7.2019     8.9530     2.6955    14.7763 
   C  32    1.7763     1.0000     7.1456     5.2245    12.8103     1.0000 
   C  33   12.1400    14.2248     7.1277     8.6294     3.9773    14.2233 
   H  34    6.1898     7.9743     1.0813     2.3452     5.4494     8.2113 
   H  35    5.6228     7.5853     1.5967     2.0295     6.1424     7.6800 
   H  36    5.5118     6.4499     1.5968     2.0295     6.7087     7.2046 
   H  37    6.1164     7.2079     1.0812     2.3451     5.9168     7.8904 
   H  38    3.9850     5.1212     2.3452     1.0812     7.9553     5.7255 
   H  39    4.7516     5.6814     2.0295     1.5967     7.4332     6.4207 
   H  40    4.8800     6.9436     2.0296     1.5968     6.9265     6.9499 
   H  41    4.0967     6.1531     2.3452     1.0813     7.6141     6.1602 
   H  42    6.8759     8.1066     1.0812     2.9561     4.9902     8.7191 
   H  43    7.5544     8.8786     1.5967     3.5888     4.2031     9.4411 
   H  44    7.7646     9.5134     2.1828     3.8981     3.9299     9.7871 
   H  45    7.0084     8.7184     1.4156     3.1102     4.6150     9.0163 
   H  46    8.3770     9.7894     2.4059     4.3997     3.2860    10.3023 
   H  47    9.0955    10.5691     3.1512     5.1245     2.5146    11.0459 
   H  48    9.4313    11.2419     3.8917     5.6193     2.6647    11.4745 
   H  49    8.6612    10.4464     3.1022     4.8263     3.1928    10.6963 
   H  50    3.0271     3.9682     3.4849     1.8396     9.1093     4.6215 
   H  51    3.2152     5.5575     3.4849     1.8397     8.7215     5.2991 
   H  52   10.3773    11.7316     4.4040     6.4000     1.4479    12.2943 
   H  53    1.9872     4.6215     5.0104     3.1407    10.3412     3.9682 
   H  54   12.0501    13.4518     6.0920     8.0767     0.6200    13.9902 
   H  55    2.2071     1.9633     5.5025     3.7576    11.1154     2.9468 
   H  56   10.5166    12.4958     5.3007     6.8739     3.0271    12.5901 
   H  57   13.1653    14.8267     7.3799     9.2701     1.9872    15.1839 
   H  58   13.2891    15.1772     7.8143     9.5498     3.2152    15.3536 
   H  59    2.7043     1.8396     8.4791     6.5206    14.1417     0.6200 
   H  60    1.8718     2.2901     7.8283     5.8356    13.4591     0.6201 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    7.4130     0.0000 
   C   9    8.7306     1.7321     0.0000 
   C  10    8.1469     1.0001     2.0000     0.0000 
   C  11    9.3617     2.0000     1.0000     1.7320     0.0000 
   C  12    7.1736     1.7320     1.7321     2.6458     2.6458     0.0000 
   C  13    6.1738     2.0000     2.6458     3.0000     3.4641     1.0000 
   C  14    5.7181     3.0000     3.4642     4.0001     4.3590     1.7321 
   C  15    9.8557     2.6458     2.6457     1.7320     1.7320     4.0000 
   C  16    4.7279     3.6055     4.3590     4.5826     5.1962     2.6458 
   C  17    4.4648     4.5826     5.1962     5.5678     6.0828     3.4641 
   C  18   10.7925     3.4641     2.9999     2.6457     2.0000     4.5826 
   C  19    9.7575     3.0000     3.4641     2.0000     2.6457     4.5826 
   C  20    3.6056     5.3511     6.1174     6.3089     6.9706     4.3906 
   C  21   11.5714     4.3590     4.0000     3.4641     3.0000     5.5678 
   C  22    5.2143     5.0840     5.3907     6.0840     6.3425     3.7017 
   C  23   11.4879     4.5826     4.5826     3.6055     3.6056     6.0000 
   C  24   10.6126     4.0000     4.3589     2.9999     3.4641     5.5677 
   C  25    4.0000     6.1855     6.7803     7.1644     7.6838     5.0511 
   C  26   12.5499     5.2800     4.7249     4.4208     3.7404     6.3721 
   C  27    2.6457     5.5504     6.5563     6.4469     7.3307     4.8748 
   C  28    3.6055     7.0752     7.7514     8.0384     8.6395     6.0197 
   C  29   13.0440     5.9447     5.5847     5.0189     4.5869     7.1756 
   C  30    2.0000     6.5274     7.5564     7.4062     8.3272     5.8726 
   C  31    2.6457     7.2272     8.1024     8.1473     8.9326     6.3815 
   C  32   14.0415     6.9325     6.4944     6.0147     5.5041     8.1204 
   C  33    1.0000     6.9122     8.1031     7.7208     8.8029     6.4787 
   H  34    6.8578     0.6200     2.0296     1.5968     2.5069     1.4156 
   H  35    7.0724     0.6200     2.3451     1.0813     2.5068     2.1829 
   H  36    9.2890     2.3451     0.6199     2.5068     1.0812     2.1829 
   H  37    8.5737     2.0295     0.6200     2.5068     1.5968     1.4155 
   H  38    9.9113     2.5069     1.5968     2.0295     0.6200     3.2657 
   H  39    9.7593     2.5068     1.0812     2.3451     0.6200     2.8113 
   H  40    7.6797     1.0813     2.5069     0.6201     2.3452     2.8114 
   H  41    8.4708     1.5968     2.5069     0.6200     2.0296     3.2657 
   H  42    7.7550     2.0295     1.4156     2.8113     2.4060     0.6199 
   H  43    7.0800     2.3450     2.1829     3.2657     3.1512     0.6199 
   H  44    5.6008     2.1942     3.1512     3.1671     3.8917     1.5967 
   H  45    6.3248     1.4331     2.4060     2.4267     3.1022     1.0813 
   H  46    6.3244     2.9560     3.1022     3.9399     4.0507     1.4155 
   H  47    5.7222     3.5888     3.8918     4.5875     4.8282     2.1829 
   H  48    4.1214     3.8981     4.8282     4.8385     5.6148     3.1512 
   H  49    4.7811     3.1102     4.0508     4.0631     4.8212     2.4060 
   H  50   10.9223     3.5191     2.7430     2.8291     1.7732     4.4186 
   H  51    9.2109     2.7431     3.5191     1.7732     2.8292     4.4187 
   H  52    5.8109     4.9194     5.0371     5.9147     6.0128     3.4078 
   H  53   10.6328     4.3433     4.8707     3.3532     4.0130     5.9770 
   H  54    5.4372     6.5301     6.7560     7.5302     7.7268     5.1042 
   H  55   12.8356     5.4832     4.7339     4.6889     3.7857     6.4308 
   H  56    2.6009     5.1443     6.2697     6.0034     6.9918     4.6392 
   H  57    4.0601     7.5929     8.1860     8.5667     9.0965     6.4597 
   H  58    2.6009     7.8213     8.7191     8.7316     9.5441     6.9997 
   H  59   15.1287     8.1953     7.8700     7.2439     6.8739     9.4648 
   H  60   14.2052     7.4483     7.3126     6.4701     6.3135     8.8259 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    4.5826     5.5678     0.0000 
   C  16    1.7321     1.0000     6.2450     0.0000 
   C  17    2.6458     1.7320     7.2111     1.0000     0.0000 
   C  18    5.2915     6.2450     1.0000     7.0000     7.9372     0.0000 
   C  19    5.0000     6.0000     1.0000     6.5575     7.5498     1.7320 
   C  20    3.5072     2.6707     7.9967     1.7763     0.9941     8.7706 
   C  21    6.2450     7.2112     1.7321     7.9373     8.8882     1.0001 
   C  22    3.0843     2.0845     7.6401     1.7763     0.9941     8.2802 
   C  23    6.5575     7.5499     2.0000     8.1854     9.1652     1.7321 
   C  24    6.0000     7.0000     1.7320     7.5498     8.5440     2.0000 
   C  25    4.2572     3.3249     8.8197     2.5818     1.6117     9.5486 
   C  26    7.1096     8.0549     2.6956     8.8219     9.7549     1.8228 
   C  27    3.9113     3.2470     8.1720     2.2532     1.8228     9.0138 
   C  28    5.1909     4.2882     9.7192     3.4782     2.5576    10.4763 
   C  29    7.8510     8.8198     3.3000     9.5362    10.4923     2.5962 
   C  30    4.9113     4.2281     9.1357     3.2419     2.6956     9.9914 
   C  31    5.4721     4.6689     9.8641     3.7443     2.9792    10.6808 
   C  32    8.8217     9.7829     4.2911    10.5160    11.4660     3.5401 
   C  33    5.4880     4.9281     9.4497     3.9282     3.5497    10.3514 
   H  34    1.4331     2.4267     3.2657     2.9898     3.9716     4.0761 
   H  35    2.1943     3.1671     2.8113     3.6167     4.6148     3.7220 
   H  36    3.1512     3.8918     2.8113     4.8282     5.6148     2.9560 
   H  37    2.4059     3.1022     3.2657     4.0507     4.8210     3.5888 
   H  38    4.0761     4.9780     1.4155     5.8078     6.7004     1.4331 
   H  39    3.7220     4.5430     2.1829     5.4395     6.2747     2.1943 
   H  40    2.9561     3.9400     2.1829     4.3998     5.3984     3.1512 
   H  41    3.5889     4.5876     1.4156     5.1246     6.1177     2.4059 
   H  42    1.5967     2.1829     3.9399     3.1512     3.8917     4.3997 
   H  43    1.0812     1.4156     4.5875     2.4060     3.1022     5.1244 
   H  44    0.6200     1.0813     4.8384     1.4157     2.4060     5.6192 
   H  45    0.6200     1.5968     4.0630     2.1829     3.1512     4.8262 
   H  46    1.0812     0.6200     5.3983     1.5968     2.1829     5.9980 
   H  47    1.5968     0.6199     6.1177     1.0812     1.4155     6.7558 
   H  48    2.1829     1.5967     6.5415     0.6200     1.0813     7.3455 
   H  49    1.4157     1.0813     5.7557     0.6200     1.5967     6.5508 
   H  50    5.2100     6.1257     1.4158     6.9386     7.8437     0.6200 
   H  51    4.7206     5.7153     1.4158     6.1988     7.1976     2.2900 
   H  52    2.9389     1.9633     7.3987     1.9693     1.4479     7.9823 
   H  53    6.3328     7.3297     2.2901     7.8169     8.8161     2.6200 
   H  54    4.5302     3.5301     9.0716     3.1515     2.2072     9.6862 
   H  55    7.2265     8.1426     3.0069     8.9536     9.8613     2.0432 
   H  56    3.6485     3.1201     7.7348     2.1272     1.9872     8.6044 
   H  57    5.6729     4.7376    10.2308     3.9873     3.0271    10.9643 
   H  58    6.0859     5.2887    10.4530     4.3603     3.5979    11.2793 
   H  59   10.1261    11.1007     5.5525    11.7975    12.7620     4.8862 
   H  60    9.4183    10.4077     4.8416    11.0511    12.0308     4.3166 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.2545     0.0000 
   C  21    2.0000     9.7001     0.0000 
   C  22    8.0839     1.6094     9.2590     0.0000 
   C  23    1.7321     9.9137     1.0000     9.6284     0.0000 
   C  24    1.0000     9.2360     1.7321     9.0838     1.0001     0.0000 
   C  25    9.1359     1.0000    10.4998     1.6094    10.7668    10.1258 
   C  26    2.9792    10.5932     0.9941    10.0737     1.6117     2.5576 
   C  27    8.3109     1.0001     9.8997     2.5962    10.0146     9.2642 
   C  28    9.9864     1.7320    11.4154     2.5961    11.6438    10.9675 
   C  29    3.3000    11.2939     1.6094    10.8683     1.6094     2.5962 
   C  30    9.2378     1.7321    10.8661     3.3000    10.9521    10.1774 
   C  31   10.0332     2.0000    11.5856     3.3000    11.7299    10.9913 
   C  32    4.2911    12.2779     2.5787    11.8198     2.5787     3.5401 
   C  33    9.4484     2.6458    11.1796     4.2473    11.1785    10.3490 
   H  34    3.5889     4.7315     4.9780     4.5035     5.1958     4.5875 
   H  35    2.9561     5.2985     4.5430     5.2203     4.6339     3.9399 
   H  36    3.7220     6.5618     3.9399     5.7209     4.6339     4.5429 
   H  37    4.0761     5.7729     4.5875     4.9276     5.1957     4.9779 
   H  38    2.4059     7.5833     2.4267     6.9614     3.1102     3.1021 
   H  39    3.1512     7.1985     3.1671     6.4413     3.8982     3.8917 
   H  40    2.1943     6.0693     3.8918     6.0012     3.8982     3.1671 
   H  41    1.4331     6.8240     3.1022     6.6680     3.1102     2.4266 
   H  42    4.6339     4.8509     5.3984     3.9988     5.9239     5.5908 
   H  43    5.1956     4.0697     6.1177     3.2101     6.5860     6.1773 
   H  44    5.1440     3.1592     6.5415     3.0263     6.7706     6.1380 
   H  45    4.4225     3.9458     5.7557     3.6694     6.0148     5.4215 
   H  46    5.9238     3.1633     6.9830     2.2920     7.3968     6.9193 
   H  47    6.5860     2.4079     7.7335     1.5257     8.1091     7.5855 
   H  48    6.7706     1.4887     8.2567     2.0449     8.4393     7.7496 
   H  49    6.0148     2.2458     7.4665     2.3930     7.6680     7.0009 
   H  50    2.2901     8.7149     1.4158     8.1154     2.2901     2.6200 
   H  51    0.6200     7.8559     2.6200     7.7882     2.2901     1.4157 
   H  52    7.9087     2.2072     8.9722     0.6200     9.3971     8.9067 
   H  53    1.4158     9.4618     2.2901     9.4056     1.4158     0.6200 
   H  54    9.5302     2.2101    10.6717     1.4478    11.0641    10.5301 
   H  55    3.4394    10.7298     1.4478    10.1213     2.2100     3.1226 
   H  56    7.8226     1.4158     9.4665     2.8921     9.5383     8.7617 
   H  57   10.5289     2.2900    11.9144     2.8921    12.1713    11.5149 
   H  58   10.6007     2.6200    12.1776     3.8842    12.3046    11.5517 
   H  59    5.3943    13.5455     3.8970    13.1549     3.6681     4.5179 
   H  60    4.5426    12.7761     3.3194    12.4817     2.8658     3.6085 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   11.3657     0.0000 
   C  27    1.7321    10.8302     0.0000 
   C  28    1.0000    12.2973     2.0000     0.0000 
   C  29   12.1034     0.9940    11.4657    13.0133     0.0000 
   C  30    2.0001    11.8043     1.0001     1.7320    12.4226     0.0000 
   C  31    1.7321    12.5021     1.7321     1.0000    13.1629     1.0000 
   C  32   13.0776     1.7763    12.4612    13.9941     1.0000    13.4199 
   C  33    3.0000    12.1416     1.7320     2.6457    12.6977     1.0000 
   H  34    5.5710     5.8948     4.9380     6.4564     6.5647     5.9189 
   H  35    6.1874     5.5020     5.3858     7.0304     6.0863     6.3365 
   H  36    7.1716     4.5612     7.0547     8.1560     5.4743     8.0535 
   H  37    6.3746     5.2759     6.2884     7.3597     6.1587     7.2851 
   H  38    8.3026     3.1288     7.9266     9.2566     3.9940     8.9210 
   H  39    7.8540     3.7769     7.6294     8.8284     4.6909     8.6293 
   H  40    6.9669     4.8717     6.1192     7.8006     5.3926     7.0539 
   H  41    7.7028     4.0869     6.9044     8.5559     4.5955     7.8450 
   H  42    5.4399     6.1402     5.4007     6.4258     6.9919     6.3928 
   H  43    4.6432     6.8915     4.6587     5.6301     7.7207     5.6430 
   H  44    3.9974     7.4418     3.4391     4.8811     8.1347     4.4356 
   H  45    4.7573     6.6490     4.2322     5.6602     7.3534     5.2267 
   H  46    3.7087     7.7845     3.8167     4.6972     8.5910     4.7830 
   H  47    2.9123     8.5529     3.1406     3.9026     9.3429     4.0759 
   H  48    2.4293     9.1673     1.7283     3.2183     9.8415     2.7284 
   H  49    3.1294     8.3730     2.5119     3.9761     9.0549     3.5109 
   H  50    9.4488     1.9872     9.0251    10.3978     2.8922    10.0144 
   H  51    8.7629     3.5979     7.8566     9.5851     3.8842     8.7644 
   H  52    2.2072     9.7532     3.1774     3.1773    10.5780     3.9140 
   H  53   10.3768     3.0271     9.4270    11.1881     2.8922    10.3135 
   H  54    1.4478    11.4663     3.1227     2.0432    12.2797     3.4394 
   H  55   11.4661     0.6200    11.0203    12.4152     1.4478    12.0048 
   H  56    2.2901    10.4116     0.6199     2.6199    11.0157     1.4158 
   H  57    1.4158    12.7815     2.6201     0.6200    13.5173     2.2901 
   H  58    2.2901    13.0995     2.2902     1.4158    13.7498     1.4158 
   H  59   14.3715     3.1782    13.6770    15.2705     2.2901    14.6188 
   H  60   13.6326     2.8319    12.8534    14.5069     1.8397    13.7775 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   14.1552     0.0000 
   C  33    1.7320    13.6977     0.0000 
   H  34    6.6093     7.5523     6.3270     0.0000 
   H  35    7.0966     7.0843     6.6396     0.7970     0.0000 
   H  36    8.5577     6.3371     8.6355     2.6464     2.9532     0.0000 
   H  37    7.7706     7.0508     7.8924     2.1562     2.6462     0.7971 
   H  38    9.5399     4.8976     9.3759     3.0558     2.9499     1.5278 
   H  39    9.1832     5.5530     9.1572     2.9499     3.0556     0.7846 
   H  40    7.8396     6.3925     7.3053     1.5278     0.7847     3.0557 
   H  41    8.6203     5.5955     8.1024     2.1653     1.5278     2.9499 
   H  42    6.8504     7.9084     7.0359     1.8728     2.5702     1.7321 
   H  43    6.0696     8.6520     6.3233     1.9785     2.7656     2.5291 
   H  44    5.0668     9.1189     4.9519     1.5762     2.2153     3.6917 
   H  45    5.8635     8.3342     5.7149     0.8347     1.5762     2.9753 
   H  46    5.1599     9.5354     5.5170     2.4518     3.2390     3.4641 
   H  47    4.3928    10.2958     4.8660     3.0298     3.7808     4.2612 
   H  48    3.3360    10.8305     3.3489     3.2787     3.8149     5.3283 
   H  49    4.1323    10.0421     4.0734     2.4902     3.0610     4.5665 
   H  50   10.6592     3.7625    10.4303     4.1068     3.8678     2.5833 
   H  51    9.5858     4.8667     8.9346     3.2887     2.5834     3.8678 
   H  52    3.9140    11.5134     4.8521     4.3715     5.1267     5.3179 
   H  53   11.1589     3.7625    10.4265     4.9034     4.2029     5.0942 
   H  54    3.0069    13.2220     4.4380     5.9513     6.6659     7.0391 
   H  55   12.6672     1.9693    12.3868     6.0863     5.7643     4.4918 
   H  56    2.2900    12.0139     1.8397     4.5438     4.9297     6.7972 
   H  57    1.4158    14.4925     3.1408     6.9766     7.5751     8.5637 
   H  58    0.6200    14.7438     1.8397     7.2049     7.6743     9.1768 
   H  59   15.3874     1.4158    14.8423     8.8144     8.2919     7.7362 
   H  60   14.5752     1.4158    13.9571     8.0615     7.4867     7.2551 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.1653     0.0000 
   H  39    1.5278     0.7971     0.0000 
   H  40    2.9499     2.6464     2.9532     0.0000 
   H  41    3.0557     2.1562     2.6463     0.7971     0.0000 
   H  42    0.9350     3.0115     2.4433     3.0945     3.4208     0.0000 
   H  43    1.7320     3.7662     3.2325     3.4208     3.8856     0.7970 
   H  44    2.9752     4.4883     4.2096     2.9999     3.7117     2.2063 
   H  45    2.3121     3.6945     3.4440     2.3438     3.0000     1.6888 
   H  46    2.6670     4.6694     4.1621     3.9768     4.5499     1.7320 
   H  47    3.4641     5.4479     4.9563     4.5499     5.1826     2.5291 
   H  48    4.5664     6.2162     5.9022     4.5826     5.3421     3.6917 
   H  49    3.8190     5.4208     5.1201     3.8383     4.5826     2.9753 
   H  50    3.2887     1.1540     1.7992     3.3946     2.7170     4.1585 
   H  51    4.1067     2.7169     3.3946     1.7992     1.1540     4.5519 
   H  52    4.5351     6.6267     6.0613     5.8944     6.5158     3.6250 
   H  53    5.4857     3.6870     4.4690     3.4184     2.7466     6.0474 
   H  54    6.2572     8.3425     7.7833     7.4476     8.1156     5.3458 
   H  55    5.2454     3.1658     3.7199     5.1855     4.4217     6.1434 
   H  56    6.0527     7.5744     7.3291     5.6405     6.4328     5.1994 
   H  57    7.7667     9.7157     9.2566     8.3504     9.0964     6.8318 
   H  58    8.3902    10.1499     9.7998     8.4094     9.1943     7.4704 
   H  59    8.4374     6.2759     6.9516     7.5652     6.7743     9.2797 
   H  60    7.9054     5.7461     6.4773     6.7356     5.9590     8.6994 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6888     0.0000 
   H  45    1.4515     0.7970     0.0000 
   H  46    0.9350     1.4515     1.6888     0.0000 
   H  47    1.7321     1.6889     2.2064     0.7971     0.0000 
   H  48    2.9753     1.7321     2.5291     2.2064     1.6888     0.0000 
   H  49    2.3122     0.9351     1.7321     1.6889     1.4515     0.7970 
   H  50    4.9189     5.5954     4.7985     5.8234     6.6012     7.3273 
   H  51    5.0384     4.7982     4.1202     5.6990     6.3172     6.3674 
   H  52    2.8618     3.0073     3.5516     2.0004     1.3460     2.3803 
   H  53    6.5934     6.4180     5.7365     7.2931     7.9280     7.9732 
   H  54    4.5764     4.4645     5.1172     3.6887     2.9552     3.2745 
   H  55    6.9166     7.6006     6.8038     7.8298     8.6119     9.3325 
   H  56    4.4978     3.1198     3.8932     3.7239     3.1343     1.5254 
   H  57    6.0350     5.4008     6.1678     5.1002     4.3034     3.7772 
   H  58    6.6896     5.6712     6.4682     5.7793     5.0105     3.9391 
   H  59   10.0107    10.3894     9.6155    10.8800    11.6292    12.0816 
   H  60    9.3966     9.6361     8.8801    10.2332    10.9590    11.2986 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.5304     0.0000 
   H  51    5.6335     2.8059     0.0000 
   H  52    2.5446     7.7783     7.6555     0.0000 
   H  53    7.2476     3.2400     1.6199     9.2624     0.0000 
   H  54    3.7702     9.4952     9.2358     1.7221    10.8534     0.0000 
   H  55    8.5356     2.0176     4.0584     9.7684     3.6199    11.4888 
   H  56    2.2337     8.6495     7.3489     3.4234     8.9016     3.6199 
   H  57    4.5143    10.8629    10.1412     3.4234    11.7497     2.0176 
   H  58    4.7361    11.2659    10.1423     4.4925    11.7044     3.4575 
   H  59   11.3014     5.1550     5.9191    12.8680     4.5784    14.5687 
   H  60   10.5308     4.6901     5.0239    12.2323     3.5925    13.9122 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56   10.6273     0.0000 
   H  57   12.8800     3.2400     0.0000 
   H  58   13.2716     2.8059     1.6200     0.0000 
   H  59    3.3783    13.2057    15.7833    15.9662     0.0000 
   H  60    3.2129    12.3618    15.0366    15.1432     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.4502046210
   O   2   -0.2670532496
   N   3   -0.2993570012
   N   4   -0.3274343442
   N   5   -0.3603665141
   N   6   -0.3228225010
   N   7   -0.1908689165
   C   8    0.0146759999
   C   9    0.0146759999
   C  10    0.0249904017
   C  11    0.0249904017
   C  12   -0.0009904848
   C  13   -0.0399047241
   C  14   -0.0478395008
   C  15    0.0305391205
   C  16   -0.0256541778
   C  17   -0.0223167845
   C  18   -0.0298758150
   C  19   -0.0371506542
   C  20    0.0040342745
   C  21    0.0226595521
   C  22    0.0059075276
   C  23    0.1360128650
   C  24   -0.0169910316
   C  25    0.0468043289
   C  26   -0.0034270697
   C  27   -0.0349263601
   C  28   -0.0365763176
   C  29    0.1902624640
   C  30    0.0524672283
   C  31   -0.0423773734
   C  32    0.2768744839
   C  33    0.0991735701
   H  34    0.0441882413
   H  35    0.0441882413
   H  36    0.0441882413
   H  37    0.0441882413
   H  38    0.0476202768
   H  39    0.0476202768
   H  40    0.0476202768
   H  41    0.0476202768
   H  42    0.0426500775
   H  43    0.0426500775
   H  44    0.0277652479
   H  45    0.0277652479
   H  46    0.0268800820
   H  47    0.0268800820
   H  48    0.0313821909
   H  49    0.0313821909
   H  50    0.0643057815
   H  51    0.0637144177
   H  52    0.0809737398
   H  53    0.0654964292
   H  54    0.1653428475
   H  55    0.0662980546
   H  56    0.0636947236
   H  57    0.0638582346
   H  58    0.0630973439
   H  59    0.1453491907
   H  60    0.1453491907


BOND ANGLES
  23    1   29  Car   O2  Car    108.101
   8    3    9   C3   N3   C3    119.998
   8    3   12   C3   N3   C3    120.001
   9    3   12   C3   N3   C3    120.001
  10    4   11   C3  Npl   C3    120.001
  10    4   15   C3  Npl  Car    119.999
  11    4   15   C3  Npl  Car    120.001
  22    5   25  Car  Nar  Car    108.097
  22    5   54  Car  Nar   HC    125.948
  25    5   54  Car  Nar   HC    125.955
  32    6   59   C2  Nam   HC    120.001
  32    6   60   C2  Nam   HC    120.002
  59    6   60   HC  Nam   HC    119.997
   3    8   10   N3   C3   C3    119.998
   3    8   34   N3   C3   HC     80.006
   3    8   35   N3   C3   HC    160.004
  10    8   34   C3   C3   HC    159.996
  10    8   35   C3   C3   HC     79.998
  34    8   35   HC   C3   HC     79.998
   3    9   11   N3   C3   C3    120.001
   3    9   36   N3   C3   HC    159.999
   3    9   37   N3   C3   HC     79.990
  11    9   36   C3   C3   HC     80.000
  11    9   37   C3   C3   HC    160.009
  36    9   37   HC   C3   HC     80.009
   4   10    8  Npl   C3   C3    120.001
   4   10   40  Npl   C3   HC    160.003
   4   10   41  Npl   C3   HC     80.006
   8   10   40   C3   C3   HC     79.996
   8   10   41   C3   C3   HC    159.993
  40   10   41   HC   C3   HC     79.997
   4   11    9  Npl   C3   C3    120.001
   4   11   38  Npl   C3   HC     79.997
   4   11   39  Npl   C3   HC    160.004
   9   11   38   C3   C3   HC    160.002
   9   11   39   C3   C3   HC     79.995
  38   11   39   HC   C3   HC     80.007
   3   12   13   N3   C3   C3    119.999
   3   12   42   N3   C3   HC     80.000
   3   12   43   N3   C3   HC    160.002
  13   12   42   C3   C3   HC    160.002
  13   12   43   C3   C3   HC     80.000
  42   12   43   HC   C3   HC     80.002
  12   13   14   C3   C3   C3    120.001
  12   13   44   C3   C3   HC    159.996
  12   13   45   C3   C3   HC     80.006
  14   13   44   C3   C3   HC     80.003
  14   13   45   C3   C3   HC    159.993
  44   13   45   HC   C3   HC     79.990
  13   14   16   C3   C3   C3    120.001
  13   14   46   C3   C3   HC     79.990
  13   14   47   C3   C3   HC    159.999
  16   14   46   C3   C3   HC    160.009
  16   14   47   C3   C3   HC     80.000
  46   14   47   HC   C3   HC     80.009
   4   15   18  Npl  Car  Car    119.999
   4   15   19  Npl  Car  Car    120.001
  18   15   19  Car  Car  Car    120.001
  14   16   17   C3   C3  Car    119.999
  14   16   48   C3   C3   HC    159.996
  14   16   49   C3   C3   HC     80.006
  17   16   48  Car   C3   HC     80.006
  17   16   49  Car   C3   HC    159.996
  48   16   49   HC   C3   HC     79.990
  16   17   20   C3  Car  Car    125.951
  16   17   22   C3  Car  Car    125.954
  20   17   22  Car  Car  Car    108.095
  15   18   21  Car  Car  Car    120.001
  15   18   50  Car  Car   HC    120.001
  21   18   50  Car  Car   HC    119.998
  15   19   24  Car  Car  Car    120.001
  15   19   51  Car  Car   HC    120.002
  24   19   51  Car  Car   HC    119.998
  17   20   25  Car  Car  Car    107.851
  17   20   27  Car  Car  Car    132.143
  25   20   27  Car  Car  Car    120.007
  18   21   23  Car  Car  Car    119.998
  18   21   26  Car  Car  Car    132.152
  23   21   26  Car  Car  Car    107.850
   5   22   17  Nar  Car  Car    108.102
   5   22   52  Nar  Car   HC    125.950
  17   22   52  Car  Car   HC    125.948
   1   23   21   O2  Car  Car    107.850
   1   23   24   O2  Car  Car    132.152
  21   23   24  Car  Car  Car    119.998
  19   24   23  Car  Car  Car    120.001
  19   24   53  Car  Car   HC    120.001
  23   24   53  Car  Car   HC    119.998
   5   25   20  Nar  Car  Car    107.855
   5   25   28  Nar  Car  Car    132.152
  20   25   28  Car  Car  Car    119.994
  21   26   29  Car  Car  Car    108.101
  21   26   55  Car  Car   HC    125.949
  29   26   55  Car  Car   HC    125.950
  20   27   30  Car  Car  Car    119.993
  20   27   56  Car  Car   HC    120.005
  30   27   56  Car  Car   HC    120.002
  25   28   31  Car  Car  Car    120.007
  25   28   57  Car  Car   HC    119.996
  31   28   57  Car  Car   HC    119.997
   1   29   26   O2  Car  Car    108.098
   1   29   32   O2  Car   C2    125.951
  26   29   32  Car  Car   C2    125.951
  27   30   31  Car  Car  Car    120.000
  27   30   33  Car  Car   C1    119.995
  31   30   33  Car  Car   C1    120.005
  28   31   30  Car  Car  Car    119.999
  28   31   58  Car  Car   HC    119.997
  30   31   58  Car  Car   HC    120.004
   2   32    6   O2   C2  Nam    119.999
   2   32   29   O2   C2  Car    120.001
   6   32   29  Nam   C2  Car    120.001
   7   33   30   N1   C1  Car    179.974


TORSION ANGLES
  29    1   23   21      0.026
  29    1   23   24    179.974
  23    1   29   26      0.026
  23    1   29   32    179.974
   9    3    8   10      0.026
   9    3    8   34    179.974
   9    3    8   35    179.974
  12    3    8   10    179.974
  12    3    8   34      0.026
  12    3    8   35      0.026
   8    3    9   11      0.026
   8    3    9   36    179.974
   8    3    9   37    179.974
  12    3    9   11    179.974
  12    3    9   36      0.026
  12    3    9   37      0.026
   8    3   12   13      0.026
   8    3   12   42    179.974
   8    3   12   43    179.974
   9    3   12   13    179.974
   9    3   12   42      0.026
   9    3   12   43      0.026
  11    4   10    8      0.026
  11    4   10   40    179.974
  11    4   10   41    179.974
  15    4   10    8    179.974
  15    4   10   40      0.026
  15    4   10   41      0.026
  10    4   11    9      0.026
  10    4   11   38    179.974
  10    4   11   39    179.974
  15    4   11    9    179.974
  15    4   11   38      0.026
  15    4   11   39      0.026
  10    4   15   18    179.974
  10    4   15   19      0.026
  11    4   15   18      0.026
  11    4   15   19    179.974
  25    5   22   17      0.026
  25    5   22   52    179.974
  54    5   22   17    179.974
  54    5   22   52      0.026
  22    5   25   20      0.026
  22    5   25   28    179.974
  54    5   25   20    179.974
  54    5   25   28      0.026
  59    6   32    2      0.026
  59    6   32   29    179.974
  60    6   32    2    179.974
  60    6   32   29      0.026
   3    8   10    4      0.026
   3    8   10   40    179.974
   3    8   10   41    179.974
  34    8   10    4    179.974
  34    8   10   40      0.026
  34    8   10   41      0.026
  35    8   10    4    179.974
  35    8   10   40      0.026
  35    8   10   41      0.026
   3    9   11    4      0.026
   3    9   11   38    179.974
   3    9   11   39    179.974
  36    9   11    4    179.974
  36    9   11   38      0.026
  36    9   11   39      0.026
  37    9   11    4    179.974
  37    9   11   38      0.026
  37    9   11   39      0.026
   3   12   13   14    179.974
   3   12   13   44      0.026
   3   12   13   45      0.026
  42   12   13   14      0.026
  42   12   13   44    179.974
  42   12   13   45    179.974
  43   12   13   14      0.026
  43   12   13   44    179.974
  43   12   13   45    179.974
  12   13   14   16    179.974
  12   13   14   46      0.026
  12   13   14   47      0.026
  44   13   14   16      0.026
  44   13   14   46    179.974
  44   13   14   47    179.974
  45   13   14   16      0.026
  45   13   14   46    179.974
  45   13   14   47    179.974
  13   14   16   17    179.974
  13   14   16   48      0.026
  13   14   16   49      0.026
  46   14   16   17      0.026
  46   14   16   48    179.974
  46   14   16   49    179.974
  47   14   16   17      0.026
  47   14   16   48    179.974
  47   14   16   49    179.974
   4   15   18   21    179.974
   4   15   18   50      0.026
  19   15   18   21      0.026
  19   15   18   50    179.974
   4   15   19   24    179.974
   4   15   19   51      0.026
  18   15   19   24      0.026
  18   15   19   51    179.974
  14   16   17   20    179.974
  14   16   17   22      0.026
  48   16   17   20      0.026
  48   16   17   22    179.974
  49   16   17   20      0.026
  49   16   17   22    179.974
  16   17   20   25    179.974
  16   17   20   27      0.026
  22   17   20   25      0.026
  22   17   20   27    179.974
  16   17   22    5    179.974
  16   17   22   52      0.026
  20   17   22    5      0.026
  20   17   22   52    179.974
  15   18   21   23      0.026
  15   18   21   26    179.974
  50   18   21   23    179.974
  50   18   21   26      0.026
  15   19   24   23      0.026
  15   19   24   53    179.974
  51   19   24   23    179.974
  51   19   24   53      0.026
  17   20   25    5      0.026
  17   20   25   28    179.974
  27   20   25    5    179.974
  27   20   25   28      0.026
  17   20   27   30    179.974
  17   20   27   56      0.026
  25   20   27   30      0.026
  25   20   27   56    179.974
  18   21   23    1    179.974
  18   21   23   24      0.026
  26   21   23    1      0.026
  26   21   23   24    179.974
  18   21   26   29    179.974
  18   21   26   55      0.026
  23   21   26   29      0.026
  23   21   26   55    179.974
   1   23   24   19    179.974
   1   23   24   53      0.026
  21   23   24   19      0.026
  21   23   24   53    179.974
   5   25   28   31    179.974
   5   25   28   57      0.026
  20   25   28   31      0.026
  20   25   28   57    179.974
  21   26   29    1      0.026
  21   26   29   32    179.974
  55   26   29    1    179.974
  55   26   29   32      0.026
  20   27   30   31      0.026
  20   27   30   33    179.974
  56   27   30   31    179.974
  56   27   30   33      0.026
  25   28   31   30      0.026
  25   28   31   58    179.974
  57   28   31   30    179.974
  57   28   31   58      0.026
   1   29   32    2    179.974
   1   29   32    6      0.026
  26   29   32    2      0.026
  26   29   32    6    179.974
  27   30   31   28      0.026
  27   30   31   58    179.974
  33   30   31   28    179.974
  33   30   31   58      0.026
  27   30   33    7    179.974
  31   30   33    7      0.026