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5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide hydrochloride
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide hydrochloride ID: AN-5344
CAS:163521-08-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.o1c2c(cc(N3CCN(CC3)CCCCc3c4c([nH]c3)ccc(c4)C#N)cc2)cc1C(=O)N	6918313
FORMULA: C26H28ClN5O2
MASS: 477.9858
EXACT MASS: 477.1931528
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.5813     0.0000 
   O   3    9.2311     2.6708     0.0000 
   N   4    6.1306     5.9754     7.4468     0.0000 
   N   5    5.5474     3.9773     5.6296     2.0000     0.0000 
   N   6    9.2742    11.5915    13.0754     5.6654     7.6299     0.0000 
   N   7    8.4234     2.0846     1.7320     7.8983     5.9293    13.5563 
   N   8    7.4392    12.4257    14.6232     7.7381     9.0948     4.9762 
   C   9    5.1333     5.5764     7.3612     1.0000     1.7320     6.0409 
   C  10    6.7389     5.5111     6.6964     1.0000     1.7320     6.3844 
   C  11    6.4813     4.5198     5.7411     1.7320     1.0000     7.3362 
   C  12    4.7901     4.5992     6.5043     1.7320     1.0000     7.0393 
   C  13    6.6324     6.9749     8.3867     1.0000     2.9999     4.6944 
   C  14    6.2579     7.5488     9.1625     1.7321     3.6055     4.0464 
   C  15    6.9690     8.5397    10.0913     2.6458     4.5826     3.0518 
   C  16    5.5107     2.9791     4.7759     3.0000     1.0001     8.6184 
   C  17    6.8365     9.1794    10.8833     3.4641     5.2915     2.5788 
   C  18    7.6904    10.1589    11.8037     4.3589     6.2449     1.6095 
   C  19    6.4184     2.5575     3.8982     3.6055     1.7321     9.2704 
   C  20    4.7048     2.6955     4.9540     3.6056     1.7321     9.0373 
   C  21    7.8668    10.9067    12.6577     5.2388     7.0554     1.6117 
   C  22    6.6175     1.6117     3.0519     4.5826     2.6458    10.2469 
   C  23    8.6037    10.6164    12.0813     4.6765     6.6486     0.9941 
   C  24    5.9630     0.9941     3.3236     5.0000     3.0000    10.6016 
   C  25    4.9729     1.8227     4.3197     4.5826     2.6458    10.0365 
   C  26    8.8646    11.7608    13.4117     5.9651     7.8561     0.9941 
   C  27    7.5209     1.6094     2.0846     5.4100     3.5497    11.0662 
   C  28    7.3537    10.9990    12.9116     5.6142     7.2820     2.5575 
   C  29    9.3523    12.6372    14.3535     6.9133     8.7697     1.8227 
   C  30    7.5014     0.9941     1.7320     6.1919     4.2474    11.8564 
   C  31    7.9349    11.9314    13.8873     6.6129     8.2593     2.9791 
   C  32    8.9250    12.7168    14.5778     7.2019     8.9529     2.6955 
   C  33    8.3554     1.7764     1.0000     7.1456     5.2246    12.8103 
   C  34    7.6257    12.1399    14.2248     7.1277     8.6293     3.9773 
   H  35    7.2870     5.5118     6.4499     1.5968     2.0296     6.7087 
   H  36    7.1460     6.1164     7.2079     1.0813     2.3451     5.9168 
   H  37    5.2283     6.1897     7.9743     1.0812     2.3451     5.4493 
   H  38    4.5386     5.6227     7.5853     1.5967     2.0294     6.1424 
   H  39    4.2339     4.8799     6.9436     2.0296     1.5967     6.9265 
   H  40    4.4678     4.0966     6.1531     2.3452     1.0812     7.6141 
   H  41    6.6099     3.9850     5.1213     2.3451     1.0812     7.9552 
   H  42    7.1012     4.7516     5.6814     2.0295     1.5967     7.4332 
   H  43    7.0920     6.8759     8.1066     1.0813     2.9561     4.9901 
   H  44    7.1430     7.5544     8.8787     1.5968     3.5889     4.2030 
   H  45    5.8981     7.7646     9.5135     2.1829     3.8981     3.9298 
   H  46    5.7168     7.0083     8.7184     1.4156     3.1101     4.6150 
   H  47    7.3139     8.3771     9.7895     2.4060     4.3998     3.2859 
   H  48    7.5485     9.0954    10.5692     3.1512     5.1245     2.5146 
   H  49    6.6140     9.4312    11.2419     3.8917     5.6192     2.6647 
   H  50    6.2352     8.6611    10.4464     3.1022     4.8262     3.1928 
   H  51    6.9228     3.0271     3.9682     3.4849     1.8397     9.1093 
   H  52    4.1286     3.2152     5.5576     3.4849     1.8397     8.7215 
   H  53    8.7746    10.3772    11.7316     4.4040     6.3999     1.4479 
   H  54    4.6096     1.9872     4.6215     5.0104     3.1408    10.3412 
   H  55    9.8874    12.0500    13.4518     6.0920     8.0766     0.6200 
   H  56    8.0586     2.2071     1.9633     5.5025     3.7577    11.1154 
   H  57    6.7343    10.5165    12.4958     5.3007     6.8738     3.0271 
   H  58    9.9719    13.1652    14.8267     7.3799     9.2700     1.9872 
   H  59    9.3160    13.2890    15.1772     7.8143     9.5497     3.2152 
   H  60    8.9985     2.7044     1.8396     8.4791     6.5207    14.1417 
   H  61    7.9390     1.8719     2.2901     7.8283     5.8357    13.4591 
   H  62    1.0000     5.7392     8.4067     6.1451     5.2429     9.8489 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8   14.5087     0.0000 
   C   9    7.5929     7.4130     0.0000 
   C  10    7.3145     8.7305     1.7320     0.0000 
   C  11    6.3157     9.3616     2.0000     1.0000     0.0000 
   C  12    6.6361     8.1468     1.0000     2.0000     1.7320     0.0000 
   C  13    8.8880     7.1736     1.7320     1.7320     2.6457     2.6457 
   C  14    9.5331     6.1737     2.0000     2.6458     3.4641     3.0000 
   C  15   10.5116     5.7181     3.0000     3.4641     4.3589     4.0000 
   C  16    4.9540     9.8557     2.6458     2.6458     1.7321     1.7321 
   C  17   11.1971     4.7279     3.6055     4.3589     5.1961     4.5826 
   C  18   12.1650     4.4648     4.5826     5.1961     6.0827     5.5677 
   C  19    4.3197    10.7925     3.4641     3.0000     2.0000     2.6458 
   C  20    4.7759     9.7575     3.0000     3.4641     2.6458     2.0000 
   C  21   12.9412     3.6056     5.3511     6.1173     6.9705     6.3088 
   C  22    3.3236    11.5713     4.3589     4.0000     3.0000     3.4641 
   C  23   12.5715     5.2143     5.0840     5.3906     6.3424     6.0839 
   C  24    3.0519    11.4878     4.5826     4.5826     3.6056     3.6055 
   C  25    3.8982    10.6126     4.0000     4.3589     3.4641     3.0000 
   C  26   13.7735     4.0000     6.1856     6.7803     7.6838     7.1644 
   C  27    2.6708    12.5498     5.2799     4.7249     3.7404     4.4208 
   C  28   13.0642     2.6458     5.5505     6.5563     7.3307     6.4469 
   C  29   14.6678     3.6056     7.0753     7.7514     8.6395     8.0385 
   C  30    1.7320    13.0440     5.9447     5.5848     4.5870     5.0190 
   C  31   14.0038     2.0000     6.5274     7.5563     8.3271     7.4061 
   C  32   14.7763     2.6457     7.2272     8.1023     8.9325     8.1472 
   C  33    1.0000    14.0415     6.9325     6.4945     5.5042     6.0148 
   C  34   14.2233     1.0000     6.9122     8.1030     8.8028     7.7207 
   H  35    7.2047     9.2890     2.3452     0.6201     1.0812     2.5069 
   H  36    7.8905     8.5737     2.0296     0.6200     1.5967     2.5069 
   H  37    8.2113     6.8579     0.6200     2.0295     2.5068     1.5968 
   H  38    7.6800     7.0724     0.6200     2.3451     2.5067     1.0812 
   H  39    6.9499     7.6797     1.0813     2.5069     2.3451     0.6200 
   H  40    6.1602     8.4708     1.5968     2.5069     2.0296     0.6201 
   H  41    5.7256     9.9112     2.5068     1.5968     0.6200     2.0295 
   H  42    6.4207     9.7593     2.5068     1.0813     0.6200     2.3451 
   H  43    8.7191     7.7551     2.0296     1.4156     2.4059     2.8114 
   H  44    9.4412     7.0800     2.3452     2.1829     3.1512     3.2657 
   H  45    9.7872     5.6007     2.1943     3.1512     3.8917     3.1671 
   H  46    9.0163     6.3248     1.4331     2.4059     3.1021     2.4266 
   H  47   10.3024     6.3244     2.9562     3.1022     4.0507     3.9400 
   H  48   11.0459     5.7223     3.5889     3.8917     4.8281     4.5875 
   H  49   11.4745     4.1214     3.8981     4.8281     5.6147     4.8384 
   H  50   10.6963     4.7811     3.1102     4.0507     4.8211     4.0630 
   H  51    4.6215    10.9223     3.5191     2.7431     1.7733     2.8292 
   H  52    5.2992     9.2108     2.7430     3.5191     2.8292     1.7732 
   H  53   12.2943     5.8109     4.9194     5.0370     6.0127     5.9146 
   H  54    3.9682    10.6328     4.3433     4.8708     4.0131     3.3533 
   H  55   13.9902     5.4372     6.5301     6.7559     7.7267     7.5301 
   H  56    2.9468    12.8356     5.4832     4.7340     3.7858     4.6890 
   H  57   12.5901     2.6009     5.1443     6.2696     6.9917     6.0033 
   H  58   15.1839     4.0601     7.5929     8.1859     9.0964     8.5666 
   H  59   15.3536     2.6009     7.8213     8.7190     9.5440     8.7315 
   H  60    0.6200    15.1287     8.1953     7.8701     6.8740     7.2440 
   H  61    0.6201    14.2052     7.4483     7.3127     6.3136     6.4702 
   H  62    7.5108     8.3557     5.1506     6.6226     6.2226     4.6251 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7321     1.0000     0.0000 
   C  16    4.0000     4.5826     5.5678     0.0000 
   C  17    2.6458     1.7320     1.0000     6.2450     0.0000 
   C  18    3.4641     2.6457     1.7320     7.2111     1.0000     0.0000 
   C  19    4.5826     5.2915     6.2450     1.0000     7.0000     7.9372 
   C  20    4.5826     5.0001     6.0000     1.0000     6.5575     7.5498 
   C  21    4.3906     3.5071     2.6707     7.9967     1.7763     0.9941 
   C  22    5.5677     6.2450     7.2111     1.7320     7.9372     8.8881 
   C  23    3.7017     3.0842     2.0845     7.6401     1.7763     0.9941 
   C  24    6.0000     6.5575     7.5498     2.0000     8.1853     9.1651 
   C  25    5.5677     6.0000     7.0000     1.7320     7.5498     8.5440 
   C  26    5.0512     4.2572     3.3250     8.8198     2.5819     1.6118 
   C  27    6.3720     7.1096     8.0548     2.6955     8.8218     9.7548 
   C  28    4.8749     3.9112     3.2470     8.1721     2.2533     1.8227 
   C  29    6.0198     5.1909     4.2883     9.7193     3.4783     2.5577 
   C  30    7.1756     7.8511     8.8198     3.3000     9.5362    10.4923 
   C  31    5.8726     4.9112     4.2280     9.1357     3.2418     2.6956 
   C  32    6.3815     5.4720     4.6689     9.8641     3.7443     2.9792 
   C  33    8.1204     8.8218     9.7829     4.2911    10.5160    11.4660 
   C  34    6.4787     5.4879     4.9281     9.4497     3.9282     3.5497 
   H  35    2.1829     3.1513     3.8918     2.8114     4.8282     5.6148 
   H  36    1.4156     2.4060     3.1022     3.2657     4.0507     4.8211 
   H  37    1.4155     1.4332     2.4267     3.2657     2.9898     3.9715 
   H  38    2.1829     2.1944     3.1671     2.8113     3.6167     4.6148 
   H  39    2.8114     2.9562     3.9400     2.1829     4.3998     5.3984 
   H  40    3.2657     3.5890     4.5876     1.4156     5.1246     6.1177 
   H  41    3.2656     4.0761     4.9779     1.4155     5.8077     6.7003 
   H  42    2.8113     3.7221     4.5430     2.1829     5.4395     6.2747 
   H  43    0.6200     1.5968     2.1829     3.9400     3.1512     3.8917 
   H  44    0.6201     1.0813     1.4156     4.5876     2.4059     3.1021 
   H  45    1.5968     0.6200     1.0813     4.8385     1.4156     2.4059 
   H  46    1.0813     0.6201     1.5968     4.0630     2.1829     3.1512 
   H  47    1.4157     1.0813     0.6200     5.3985     1.5967     2.1828 
   H  48    2.1829     1.5967     0.6200     6.1177     1.0813     1.4156 
   H  49    3.1512     2.1828     1.5967     6.5415     0.6200     1.0813 
   H  50    2.4060     1.4156     1.0813     5.7557     0.6200     1.5967 
   H  51    4.4186     5.2101     6.1257     1.4158     6.9386     7.8437 
   H  52    4.4186     4.7206     5.7153     1.4158     6.1987     7.1975 
   H  53    3.4078     2.9388     1.9633     7.3987     1.9693     1.4479 
   H  54    5.9770     6.3328     7.3297     2.2901     7.8169     8.8161 
   H  55    5.1042     4.5301     3.5301     9.0716     3.1515     2.2072 
   H  56    6.4308     7.2266     8.1426     3.0069     8.9536     9.8613 
   H  57    4.6392     3.6484     3.1201     7.7348     2.1272     1.9872 
   H  58    6.4597     5.6728     4.7376    10.2308     3.9873     3.0271 
   H  59    6.9997     6.0858     5.2887    10.4530     4.3603     3.5979 
   H  60    9.4648    10.1261    11.1007     5.5525    11.7975    12.7620 
   H  61    8.8259     9.4184    10.4077     4.8416    11.0511    12.0308 
   H  62    6.7749     6.5425     7.3444     5.0349     7.3379     8.2451 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    8.7706     8.2545     0.0000 
   C  22    1.0000     2.0000     9.7000     0.0000 
   C  23    8.2802     8.0839     1.6094     9.2589     0.0000 
   C  24    1.7320     1.7320     9.9136     1.0000     9.6284     0.0000 
   C  25    2.0000     1.0000     9.2360     1.7320     9.0838     1.0000 
   C  26    9.5487     9.1360     1.0000    10.4998     1.6095    10.7668 
   C  27    1.8227     2.9791    10.5931     0.9941    10.0736     1.6117 
   C  28    9.0139     8.3110     1.0000     9.8997     2.5961    10.0146 
   C  29   10.4765     9.9866     1.7321    11.4154     2.5962    11.6438 
   C  30    2.5962     3.3000    11.2939     1.6095    10.8683     1.6095 
   C  31    9.9914     9.2378     1.7320    10.8660     3.2999    10.9520 
   C  32   10.6808    10.0332     2.0000    11.5855     3.3000    11.7298 
   C  33    3.5401     4.2911    12.2779     2.5788    11.8198     2.5788 
   C  34   10.3514     9.4484     2.6458    11.1795     4.2473    11.1784 
   H  35    2.9561     3.7221     6.5618     3.9399     5.7209     4.6339 
   H  36    3.5889     4.0762     5.7729     4.5875     4.9275     5.1957 
   H  37    4.0761     3.5889     4.7314     4.9779     4.5035     5.1957 
   H  38    3.7220     2.9561     5.2985     4.5429     5.2203     4.6338 
   H  39    3.1512     2.1943     6.0693     3.8917     6.0012     3.8981 
   H  40    2.4059     1.4331     6.8240     3.1021     6.6680     3.1101 
   H  41    1.4332     2.4059     7.5832     2.4267     6.9613     3.1102 
   H  42    2.1943     3.1512     7.1985     3.1671     6.4413     3.8981 
   H  43    4.3998     4.6340     4.8509     5.3984     3.9988     5.9239 
   H  44    5.1246     5.1958     4.0696     6.1177     3.2100     6.5861 
   H  45    5.6193     5.1440     3.1591     6.5415     3.0262     6.7706 
   H  46    4.8262     4.4225     3.9458     5.7556     3.6694     6.0147 
   H  47    5.9982     5.9240     3.1632     6.9830     2.2919     7.3968 
   H  48    6.7558     6.5861     2.4079     7.7334     1.5257     8.1090 
   H  49    7.3455     6.7706     1.4887     8.2566     2.0449     8.4393 
   H  50    6.5508     6.0148     2.2458     7.4664     2.3930     7.6679 
   H  51    0.6200     2.2901     8.7149     1.4158     8.1154     2.2901 
   H  52    2.2901     0.6201     7.8558     2.6200     7.7881     2.2901 
   H  53    7.9823     7.9087     2.2072     8.9721     0.6200     9.3970 
   H  54    2.6200     1.4158     9.4618     2.2901     9.4056     1.4158 
   H  55    9.6862     9.5302     2.2101    10.6716     1.4478    11.0641 
   H  56    2.0432     3.4394    10.7298     1.4479    10.1213     2.2101 
   H  57    8.6044     7.8226     1.4158     9.4664     2.8921     9.5382 
   H  58   10.9643    10.5289     2.2900    11.9143     2.8921    12.1713 
   H  59   11.2793    10.6007     2.6200    12.1775     3.8842    12.3045 
   H  60    4.8862     5.3943    13.5455     3.8971    13.1549     3.6682 
   H  61    4.3166     4.5426    12.7761     3.3195    12.4817     2.8659 
   H  62    5.8691     4.1373     8.5171     5.9422     9.1142     5.2034 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   10.1259     0.0000 
   C  27    2.5575    11.3657     0.0000 
   C  28    9.2643     1.7320    10.8302     0.0000 
   C  29   10.9676     1.0000    12.2973     2.0000     0.0000 
   C  30    2.5962    12.1035     0.9941    11.4659    13.0134     0.0000 
   C  31   10.1775     2.0000    11.8042     1.0000     1.7320    12.4226 
   C  32   10.9913     1.7320    12.5020     1.7320     1.0001    13.1629 
   C  33    3.5401    13.0777     1.7764    12.4613    13.9942     1.0000 
   C  34   10.3490     3.0000    12.1415     1.7320     2.6458    12.6977 
   H  35    4.5430     7.1717     4.5611     7.0548     8.1561     5.4743 
   H  36    4.9780     6.3747     5.2759     6.2884     7.3598     6.1587 
   H  37    4.5875     5.5711     5.8947     4.9381     6.4565     6.5647 
   H  38    3.9399     6.1874     5.5019     5.3859     7.0305     6.0863 
   H  39    3.1671     6.9670     4.8716     6.1194     7.8007     5.3926 
   H  40    2.4266     7.7029     4.0868     6.9045     8.5561     4.5955 
   H  41    3.1021     8.3026     3.1288     7.9266     9.2566     3.9941 
   H  42    3.8917     7.8541     3.7768     7.6295     8.8285     4.6909 
   H  43    5.5909     5.4400     6.1401     5.4008     6.4259     6.9920 
   H  44    6.1775     4.6432     6.8916     4.6587     5.6301     7.7208 
   H  45    6.1381     3.9974     7.4418     3.4391     4.8811     8.1348 
   H  46    5.4215     4.7574     6.6489     4.2322     5.6603     7.3534 
   H  47    6.9194     3.7087     7.7846     3.8167     4.6972     8.5911 
   H  48    7.5856     2.9124     8.5528     3.1407     3.9027     9.3429 
   H  49    7.7496     2.4294     9.1672     1.7284     3.2184     9.8415 
   H  50    7.0009     3.1295     8.3729     2.5120     3.9762     9.0549 
   H  51    2.6200     9.4489     1.9872     9.0252    10.3979     2.8922 
   H  52    1.4158     8.7629     3.5979     7.8567     9.5851     3.8843 
   H  53    8.9067     2.2073     9.7531     3.1773     3.1774    10.5780 
   H  54    0.6200    10.3769     3.0271     9.4271    11.1883     2.8922 
   H  55   10.5301     1.4479    11.4662     3.1226     2.0432    12.2797 
   H  56    3.1226    11.4662     0.6200    11.0204    12.4153     1.4478 
   H  57    8.7617     2.2901    10.4115     0.6200     2.6201    11.0157 
   H  58   11.5149     1.4157    12.7814     2.6199     0.6199    13.5173 
   H  59   11.5517     2.2900    13.0994     2.2900     1.4158    13.7498 
   H  60    4.5179    14.3716     3.1782    13.6772    15.2706     2.2901 
   H  61    3.6085    13.6326     2.8320    12.8536    14.5070     1.8397 
   H  62    4.2402     9.5169     6.7963     8.0841    10.0704     6.6880 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    0.9999     0.0000 
   C  33   13.4199    14.1552     0.0000 
   C  34    1.0001     1.7320    13.6977     0.0000 
   H  35    8.0535     8.5577     6.3371     8.6355     0.0000 
   H  36    7.2851     7.7707     7.0509     7.8924     0.7971     0.0000 
   H  37    5.9189     6.6093     7.5523     6.3270     2.6464     2.1562 
   H  38    6.3365     7.0966     7.0843     6.6396     2.9532     2.6463 
   H  39    7.0540     7.8396     6.3925     7.3053     3.0558     2.9500 
   H  40    7.8450     8.6203     5.5955     8.1024     2.9500     3.0558 
   H  41    8.9209     9.5398     4.8977     9.3758     1.5278     2.1652 
   H  42    8.6293     9.1832     5.5530     9.1572     0.7847     1.5278 
   H  43    6.3928     6.8505     7.9084     7.0359     1.7321     0.9350 
   H  44    5.6429     6.0695     8.6522     6.3233     2.5292     1.7321 
   H  45    4.4355     5.0667     9.1190     4.9518     3.6919     2.9753 
   H  46    5.2266     5.8635     8.3342     5.7149     2.9753     2.3122 
   H  47    4.7829     5.1598     9.5356     5.5169     3.4642     2.6671 
   H  48    4.0759     4.3928    10.2958     4.8661     4.2612     3.4641 
   H  49    2.7284     3.3360    10.8305     3.3489     5.3283     4.5664 
   H  50    3.5109     4.1323    10.0421     4.0734     4.5665     3.8191 
   H  51   10.0144    10.6592     3.7625    10.4303     2.5834     3.2887 
   H  52    8.7643     9.5857     4.8668     8.9345     3.8679     4.1068 
   H  53    3.9139     3.9140    11.5134     4.8521     5.3179     4.5351 
   H  54   10.3135    11.1589     3.7625    10.4265     5.0943     5.4858 
   H  55    3.4394     3.0069    13.2220     4.4380     7.0391     6.2572 
   H  56   12.0048    12.6672     1.9693    12.3868     4.4918     5.2454 
   H  57    1.4158     2.2900    12.0139     1.8397     6.7972     6.0528 
   H  58    2.2900     1.4158    14.4925     3.1408     8.5637     7.7667 
   H  59    1.4157     0.6200    14.7438     1.8397     9.1768     8.3902 
   H  60   14.6189    15.3874     1.4158    14.8423     7.7363     8.4375 
   H  61   13.7775    14.5752     1.4158    13.9571     7.2552     7.9055 
   H  62    8.7290     9.7068     7.5014     8.4856     7.1239     7.0928 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    1.5279     0.7847     0.0000 
   H  40    2.1653     1.5278     0.7971     0.0000 
   H  41    3.0556     2.9498     2.6463     2.1561     0.0000 
   H  42    2.9499     3.0556     2.9532     2.6463     0.7971     0.0000 
   H  43    1.8728     2.5703     3.0946     3.4209     3.0115     2.4433 
   H  44    1.9785     2.7657     3.4209     3.8858     3.7662     3.2326 
   H  45    1.5762     2.2154     3.0000     3.7118     4.4883     4.2097 
   H  46    0.8347     1.5762     2.3438     3.0000     3.6944     3.4440 
   H  47    2.4519     3.2391     3.9769     4.5501     4.6695     4.1622 
   H  48    3.0298     3.7809     4.5500     5.1827     5.4479     4.9563 
   H  49    3.2787     3.8149     4.5826     5.3421     6.2161     5.9022 
   H  50    2.4902     3.0610     3.8383     4.5826     5.4207     5.1201 
   H  51    4.1068     3.8678     3.3946     2.7170     1.1541     1.7992 
   H  52    3.2887     2.5833     1.7991     1.1540     2.7169     3.3946 
   H  53    4.3715     5.1267     5.8944     6.5158     6.6267     6.0613 
   H  54    4.9034     4.2029     3.4184     2.7466     3.6870     4.4690 
   H  55    5.9513     6.6659     7.4476     8.1156     8.3424     7.7833 
   H  56    6.0863     5.7643     5.1855     4.4217     3.1659     3.7199 
   H  57    4.5438     4.9297     5.6405     6.4328     7.5743     7.3291 
   H  58    6.9766     7.5751     8.3504     9.0964     9.7156     9.2566 
   H  59    7.2049     7.6743     8.4094     9.1943    10.1498     9.7998 
   H  60    8.8144     8.2919     7.5652     6.7743     6.2760     6.9516 
   H  61    8.0615     7.4867     6.7356     5.9590     5.7462     6.4773 
   H  62    5.3605     4.6044     4.1436     4.1965     6.2597     6.8350 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.2064     1.6889     0.0000 
   H  46    1.6889     1.4516     0.7971     0.0000 
   H  47    1.7321     0.9350     1.4516     1.6890     0.0000 
   H  48    2.5291     1.7320     1.6889     2.2064     0.7970     0.0000 
   H  49    3.6918     2.9752     1.7320     2.5291     2.2064     1.6889 
   H  50    2.9753     2.3122     0.9350     1.7321     1.6889     1.4516 
   H  51    4.1585     4.9190     5.5955     4.7985     5.8235     6.6013 
   H  52    4.5519     5.0385     4.7982     4.1201     5.6991     6.3172 
   H  53    3.6249     2.8617     3.0073     3.5516     2.0003     1.3460 
   H  54    6.0474     6.5935     6.4181     5.7365     7.2933     7.9281 
   H  55    5.3457     4.5762     4.4645     5.1172     3.6886     2.9551 
   H  56    6.1434     6.9167     7.6007     6.8038     7.8299     8.6120 
   H  57    5.1995     4.4978     3.1197     3.8932     3.7239     3.1344 
   H  58    6.8318     6.0349     5.4008     6.1678     5.1001     4.3034 
   H  59    7.4704     6.6895     5.6711     6.4682     5.7793     5.0105 
   H  60    9.2797    10.0108    10.3895     9.6155    10.8801    11.6292 
   H  61    8.6994     9.3968     9.6362     8.8801    10.2334    10.9591 
   H  62    7.1701     7.3301     6.2632     5.9604     7.6204     7.9468 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    7.3273     6.5304     0.0000 
   H  52    6.3673     5.6334     2.8059     0.0000 
   H  53    2.3803     2.5446     7.7783     7.6554     0.0000 
   H  54    7.9732     7.2476     3.2400     1.6200     9.2624     0.0000 
   H  55    3.2745     3.7702     9.4952     9.2357     1.7221    10.8534 
   H  56    9.3325     8.5356     2.0176     4.0585     9.7684     3.6199 
   H  57    1.5254     2.2337     8.6495     7.3488     3.4234     8.9016 
   H  58    3.7772     4.5143    10.8629    10.1411     3.4234    11.7497 
   H  59    3.9391     4.7361    11.2659    10.1422     4.4925    11.7044 
   H  60   12.0816    11.3014     5.1550     5.9192    12.8680     4.5784 
   H  61   11.2986    10.5308     4.6901     5.0240    12.2323     3.5925 
   H  62    7.1867     6.7222     6.4168     3.6196     9.2258     3.8078 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56   11.4888     0.0000 
   H  57    3.6199    10.6273     0.0000 
   H  58    2.0176    12.8800     3.2400     0.0000 
   H  59    3.4575    13.2716     2.8059     1.6200     0.0000 
   H  60   14.5687     3.3783    13.2057    15.7833    15.9662     0.0000 
   H  61   13.9122     3.2129    12.3618    15.0366    15.1432     1.0739 
   H  62   10.4523     7.3608     7.4698    10.6871    10.1277     8.0741 

              H  61      H  62
              ----------------------
   H  61    0.0000 
   H  62    7.0076     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.4502046210
   O   3   -0.2670532496
   N   4   -0.2993570012
   N   5   -0.3274343442
   N   6   -0.3603665141
   N   7   -0.3228225010
   N   8   -0.1908689165
   C   9    0.0146759999
   C  10    0.0146759999
   C  11    0.0249904017
   C  12    0.0249904017
   C  13   -0.0009904848
   C  14   -0.0399047241
   C  15   -0.0478395008
   C  16    0.0305391205
   C  17   -0.0256541778
   C  18   -0.0223167845
   C  19   -0.0298758150
   C  20   -0.0371506542
   C  21    0.0040342745
   C  22    0.0226595521
   C  23    0.0059075276
   C  24    0.1360128650
   C  25   -0.0169910316
   C  26    0.0468043289
   C  27   -0.0034270697
   C  28   -0.0349263601
   C  29   -0.0365763176
   C  30    0.1902624640
   C  31    0.0524672283
   C  32   -0.0423773734
   C  33    0.2768744839
   C  34    0.0991735701
   H  35    0.0441882413
   H  36    0.0441882413
   H  37    0.0441882413
   H  38    0.0441882413
   H  39    0.0476202768
   H  40    0.0476202768
   H  41    0.0476202768
   H  42    0.0476202768
   H  43    0.0426500775
   H  44    0.0426500775
   H  45    0.0277652479
   H  46    0.0277652479
   H  47    0.0268800820
   H  48    0.0268800820
   H  49    0.0313821909
   H  50    0.0313821909
   H  51    0.0643057815
   H  52    0.0637144177
   H  53    0.0809737398
   H  54    0.0654964292
   H  55    0.1653428475
   H  56    0.0662980546
   H  57    0.0636947236
   H  58    0.0638582346
   H  59    0.0630973439
   H  60    0.1453491907
   H  61    0.1453491907
   H  62    0.1453996612


BOND ANGLES
  24    2   30  Car   O2  Car    108.106
   9    4   10   C3   N3   C3    120.001
   9    4   13   C3   N3   C3    120.001
  10    4   13   C3   N3   C3    119.999
  11    5   12   C3  Npl   C3    120.001
  11    5   16   C3  Npl  Car    119.998
  12    5   16   C3  Npl  Car    120.001
  23    6   26  Car  Nar  Car    108.102
  23    6   55  Car  Nar   HC    125.948
  26    6   55  Car  Nar   HC    125.950
  33    7   60   C2  Nam   HC    120.001
  33    7   61   C2  Nam   HC    120.002
  60    7   61   HC  Nam   HC    119.997
   4    9   12   N3   C3   C3    120.001
   4    9   37   N3   C3   HC     79.997
   4    9   38   N3   C3   HC    160.004
  12    9   37   C3   C3   HC    160.002
  12    9   38   C3   C3   HC     79.995
  37    9   38   HC   C3   HC     80.007
   4   10   11   N3   C3   C3    119.999
   4   10   35   N3   C3   HC    160.003
   4   10   36   N3   C3   HC     80.006
  11   10   35   C3   C3   HC     79.999
  11   10   36   C3   C3   HC    159.996
  35   10   36   HC   C3   HC     79.997
   5   11   10  Npl   C3   C3    120.001
   5   11   41  Npl   C3   HC     79.997
   5   11   42  Npl   C3   HC    159.996
  10   11   41   C3   C3   HC    160.002
  10   11   42   C3   C3   HC     80.004
  41   11   42   HC   C3   HC     79.999
   5   12    9  Npl   C3   C3    119.999
   5   12   39  Npl   C3   HC    159.996
   5   12   40  Npl   C3   HC     79.999
   9   12   39   C3   C3   HC     80.006
   9   12   40   C3   C3   HC    160.003
  39   12   40   HC   C3   HC     79.997
   4   13   14   N3   C3   C3    120.001
   4   13   43   N3   C3   HC     80.006
   4   13   44   N3   C3   HC    160.003
  14   13   43   C3   C3   HC    159.993
  14   13   44   C3   C3   HC     79.996
  43   13   44   HC   C3   HC     79.997
  13   14   15   C3   C3   C3    120.001
  13   14   45   C3   C3   HC    159.993
  13   14   46   C3   C3   HC     79.996
  15   14   45   C3   C3   HC     80.006
  15   14   46   C3   C3   HC    160.003
  45   14   46   HC   C3   HC     79.997
  14   15   17   C3   C3   C3    119.999
  14   15   47   C3   C3   HC     80.006
  14   15   48   C3   C3   HC    159.996
  17   15   47   C3   C3   HC    159.996
  17   15   48   C3   C3   HC     80.006
  47   15   48   HC   C3   HC     79.990
   5   16   19  Npl  Car  Car    120.001
   5   16   20  Npl  Car  Car    119.998
  19   16   20  Car  Car  Car    120.001
  15   17   18   C3   C3  Car    119.999
  15   17   49   C3   C3   HC    159.996
  15   17   50   C3   C3   HC     80.006
  18   17   49  Car   C3   HC     80.006
  18   17   50  Car   C3   HC    159.996
  49   17   50   HC   C3   HC     79.990
  17   18   21   C3  Car  Car    125.951
  17   18   23   C3  Car  Car    125.954
  21   18   23  Car  Car  Car    108.095
  16   19   22  Car  Car  Car    119.999
  16   19   51  Car  Car   HC    120.001
  22   19   51  Car  Car   HC    120.001
  16   20   25  Car  Car  Car    120.001
  16   20   52  Car  Car   HC    119.997
  25   20   52  Car  Car   HC    120.002
  18   21   26  Car  Car  Car    107.855
  18   21   28  Car  Car  Car    132.150
  26   21   28  Car  Car  Car    119.995
  19   22   24  Car  Car  Car    120.001
  19   22   27  Car  Car  Car    132.149
  24   22   27  Car  Car  Car    107.850
   6   23   18  Nar  Car  Car    108.102
   6   23   53  Nar  Car   HC    125.950
  18   23   53  Car  Car   HC    125.948
   2   24   22   O2  Car  Car    107.850
   2   24   25   O2  Car  Car    132.149
  22   24   25  Car  Car  Car    120.001
  20   25   24  Car  Car  Car    119.999
  20   25   54  Car  Car   HC    120.001
  24   25   54  Car  Car   HC    120.001
   6   26   21  Nar  Car  Car    107.846
   6   26   29  Nar  Car  Car    132.151
  21   26   29  Car  Car  Car    120.003
  22   27   30  Car  Car  Car    108.106
  22   27   56  Car  Car   HC    125.958
  30   27   56  Car  Car   HC    125.937
  21   28   31  Car  Car  Car    120.001
  21   28   57  Car  Car   HC    119.997
  31   28   57  Car  Car   HC    120.001
  26   29   32  Car  Car  Car    119.994
  26   29   58  Car  Car   HC    120.001
  32   29   58  Car  Car   HC    120.005
   2   30   27   O2  Car  Car    108.088
   2   30   33   O2  Car   C2    125.956
  27   30   33  Car  Car   C2    125.956
  28   31   32  Car  Car  Car    120.003
  28   31   34  Car  Car   C1    119.994
  32   31   34  Car  Car   C1    120.003
  29   32   31  Car  Car  Car    120.003
  29   32   59  Car  Car   HC    119.990
  31   32   59  Car  Car   HC    120.008
   3   33    7   O2   C2  Nam    119.999
   3   33   30   O2   C2  Car    120.001
   7   33   30  Nam   C2  Car    120.001
   8   34   31   N1   C1  Car    179.974


TORSION ANGLES
  30    2   24   22      0.026
  30    2   24   25    179.974
  24    2   30   27      0.026
  24    2   30   33    179.974
  10    4    9   12      0.026
  10    4    9   37    179.974
  10    4    9   38    179.974
  13    4    9   12    179.974
  13    4    9   37      0.026
  13    4    9   38      0.026
   9    4   10   11      0.026
   9    4   10   35    179.974
   9    4   10   36    179.974
  13    4   10   11    179.974
  13    4   10   35      0.026
  13    4   10   36      0.026
   9    4   13   14      0.026
   9    4   13   43    179.974
   9    4   13   44    179.974
  10    4   13   14    179.974
  10    4   13   43      0.026
  10    4   13   44      0.026
  12    5   11   10      0.026
  12    5   11   41    179.974
  12    5   11   42    179.974
  16    5   11   10    179.974
  16    5   11   41      0.026
  16    5   11   42      0.026
  11    5   12    9      0.026
  11    5   12   39    179.974
  11    5   12   40    179.974
  16    5   12    9    179.974
  16    5   12   39      0.026
  16    5   12   40      0.026
  11    5   16   19      0.026
  11    5   16   20    179.974
  12    5   16   19    179.974
  12    5   16   20      0.026
  26    6   23   18      0.026
  26    6   23   53    179.974
  55    6   23   18    179.974
  55    6   23   53      0.026
  23    6   26   21      0.026
  23    6   26   29    179.974
  55    6   26   21    179.974
  55    6   26   29      0.026
  60    7   33    3      0.026
  60    7   33   30    179.974
  61    7   33    3    179.974
  61    7   33   30      0.026
   4    9   12    5      0.026
   4    9   12   39    179.974
   4    9   12   40    179.974
  37    9   12    5    179.974
  37    9   12   39      0.026
  37    9   12   40      0.026
  38    9   12    5    179.974
  38    9   12   39      0.026
  38    9   12   40      0.026
   4   10   11    5      0.026
   4   10   11   41    179.974
   4   10   11   42    179.974
  35   10   11    5    179.974
  35   10   11   41      0.026
  35   10   11   42      0.026
  36   10   11    5    179.974
  36   10   11   41      0.026
  36   10   11   42      0.026
   4   13   14   15    179.974
   4   13   14   45      0.026
   4   13   14   46      0.026
  43   13   14   15      0.026
  43   13   14   45    179.974
  43   13   14   46    179.974
  44   13   14   15      0.026
  44   13   14   45    179.974
  44   13   14   46    179.974
  13   14   15   17    179.974
  13   14   15   47      0.026
  13   14   15   48      0.026
  45   14   15   17      0.026
  45   14   15   47    179.974
  45   14   15   48    179.974
  46   14   15   17      0.026
  46   14   15   47    179.974
  46   14   15   48    179.974
  14   15   17   18    179.974
  14   15   17   49      0.026
  14   15   17   50      0.026
  47   15   17   18      0.026
  47   15   17   49    179.974
  47   15   17   50    179.974
  48   15   17   18      0.026
  48   15   17   49    179.974
  48   15   17   50    179.974
   5   16   19   22    179.974
   5   16   19   51      0.026
  20   16   19   22      0.026
  20   16   19   51    179.974
   5   16   20   25    179.974
   5   16   20   52      0.026
  19   16   20   25      0.026
  19   16   20   52    179.974
  15   17   18   21    179.974
  15   17   18   23      0.026
  49   17   18   21      0.026
  49   17   18   23    179.974
  50   17   18   21      0.026
  50   17   18   23    179.974
  17   18   21   26    179.974
  17   18   21   28      0.026
  23   18   21   26      0.026
  23   18   21   28    179.974
  17   18   23    6    179.974
  17   18   23   53      0.026
  21   18   23    6      0.026
  21   18   23   53    179.974
  16   19   22   24      0.026
  16   19   22   27    179.974
  51   19   22   24    179.974
  51   19   22   27      0.026
  16   20   25   24      0.026
  16   20   25   54    179.974
  52   20   25   24    179.974
  52   20   25   54      0.026
  18   21   26    6      0.026
  18   21   26   29    179.974
  28   21   26    6    179.974
  28   21   26   29      0.026
  18   21   28   31    179.974
  18   21   28   57      0.026
  26   21   28   31      0.026
  26   21   28   57    179.974
  19   22   24    2    179.974
  19   22   24   25      0.026
  27   22   24    2      0.026
  27   22   24   25    179.974
  19   22   27   30    179.974
  19   22   27   56      0.026
  24   22   27   30      0.026
  24   22   27   56    179.974
   2   24   25   20    179.974
   2   24   25   54      0.026
  22   24   25   20      0.026
  22   24   25   54    179.974
   6   26   29   32    179.974
   6   26   29   58      0.026
  21   26   29   32      0.026
  21   26   29   58    179.974
  22   27   30    2      0.026
  22   27   30   33    179.974
  56   27   30    2    179.974
  56   27   30   33      0.026
  21   28   31   32      0.026
  21   28   31   34    179.974
  57   28   31   32    179.974
  57   28   31   34      0.026
  26   29   32   31      0.026
  26   29   32   59    179.974
  58   29   32   31    179.974
  58   29   32   59      0.026
   2   30   33    3    179.974
   2   30   33    7      0.026
  27   30   33    3      0.026
  27   30   33    7    179.974
  28   31   32   29      0.026
  28   31   32   59    179.974
  34   31   32   29    179.974
  34   31   32   59      0.026
  28   31   34    8    179.974
  32   31   34    8      0.026