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Buspirone hydrochloride
Buspirone hydrochloride ID: API-9338
CAS:33386-08-2
Supplier:APIchem

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SMILES:Cl.O=C1N(C(=O)CC2(CCCC2)C1)CCCCN1CCN(CC1)c1ncccn1	ChemMol.com
FORMULA: C21H32ClN5O2
MASS: 421.9641
EXACT MASS: 421.2244530
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.7837     0.0000 
   O   3    4.0863     3.4641     0.0000 
   N   4    5.3252     1.7321     1.7320     0.0000 
   N   5    6.0133     4.0000     5.2915     4.3589     0.0000 
   N   6    6.5750     6.0000     6.9282     6.2450     2.0000     0.0000 
   N   7    8.0538     7.5498     8.6602     7.9373     3.6055     1.7320 
   N   8    6.6486     7.5498     7.9373     7.5498     3.6055     1.7320 
   C   9    6.7295     2.6458     2.6457     2.0000     6.2450     8.1854 
   C  10    7.6998     2.7475     3.6268     2.7113     6.6521     8.6373 
   C  11    6.7521     3.6268     2.7475     2.7113     7.0609     8.9559 
   C  12    7.7315     4.1839     3.7471     3.5739     7.8623     9.7965 
   C  13    8.2607     3.7472     4.1839     3.5739     7.6388     9.6180 
   C  14    6.9560     1.7320     3.0000     1.7321     5.5678     7.5498 
   C  15    5.8073     3.0000     1.7320     1.7320     6.0828     7.9373 
   C  16    6.3183     1.0000     2.6458     1.0001     4.5826     6.5574 
   C  17    5.0259     2.6458     1.0000     1.0000     5.1962     7.0000 
   C  18    4.7847     2.0000     2.0000     1.0000     3.4641     5.2915 
   C  19    5.3844     1.7320     3.0000     1.7321     2.6457     4.5826 
   C  20    5.1504     2.6457     3.6056     2.6458     1.7320     3.6055 
   C  21    5.9686     3.0000     4.5826     3.4641     1.0000     3.0000 
   C  22    6.9467     4.5826     6.2450     5.1962     1.0000     1.7320 
   C  23    5.2534     4.5826     5.1962     4.5826     1.0000     1.7320 
   C  24    7.1967     5.5678     7.0000     6.0828     1.7320     1.0000 
   C  25    5.5797     5.5678     6.0828     5.5678     1.7320     1.0000 
   C  26    7.0545     7.0000     7.8102     7.2111     3.0000     1.0000 
   C  27    8.6255     8.5440     9.5394     8.8882     4.5826     2.6457 
   C  28    7.3307     8.5440     8.8882     8.5440     4.5826     2.6457 
   C  29    8.2968     9.0000     9.6437     9.1652     5.0000     3.0000 
   H  30    6.1320     3.5121     2.1405     2.3362     6.6889     8.5407 
   H  31    6.7107     4.2098     2.8623     3.1555     7.5128     9.3703 
   H  32    8.2654     2.8623     4.2098     3.1556     6.8493     8.8472 
   H  33    7.5197     2.1405     3.5121     2.3363     6.0818     8.0741 
   H  34    7.5749     4.6378     3.7207     3.8309     8.1762    10.0758 
   H  35    8.3063     4.6866     4.3531     4.1781     8.4384    10.3841 
   H  36    8.7385     4.3531     4.6866     4.1781     8.2579    10.2379 
   H  37    8.7241     3.7207     4.6378     3.8310     7.6932     9.6879 
   H  38    5.3832     3.4977     1.4155     2.0295     6.2748     8.0587 
   H  39    6.1803     3.4977     2.1829     2.3451     6.7003     8.5572 
   H  40    7.5130     2.1829     3.4977     2.3451     6.1177     8.1090 
   H  41    7.3468     1.4155     3.4977     2.0296     5.3983     7.3967 
   H  42    4.3453     2.5068     2.1943     1.5967     3.1022     4.8263 
   H  43    4.3117     2.5068     1.4332     1.0812     3.8917     5.6193 
   H  44    5.7927     1.1266     2.9561     1.4156     3.1512     5.1245 
   H  45    5.9354     1.6279     3.5889     2.1830     2.4059     4.3997 
   H  46    4.8883     3.2657     3.8981     3.1512     1.4156     3.1102 
   H  47    4.5654     2.8113     3.1102     2.4059     2.1829     3.8982 
   H  48    6.2297     2.4267     4.3998     3.1022     1.5967     3.5889 
   H  49    6.5759     3.1671     5.1245     3.8918     1.0812     2.9561 
   H  50    7.0754     4.0630     5.9981     4.8211     1.0813     2.3451 
   H  51    7.5668     4.8385     6.7558     5.6149     1.5968     2.0295 
   H  52    4.6935     4.8385     5.0181     4.6148     1.5968     2.0295 
   H  53    4.9338     4.0630     4.5868     3.9716     1.0813     2.3451 
   H  54    5.6566     6.1774     6.5338     6.1177     2.3451     1.0813 
   H  55    4.9803     5.5908     5.7469     5.3983     2.0295     1.5968 
   H  56    7.7479     5.5908     7.3135     6.2748     2.0295     1.5968 
   H  57    7.5972     6.1774     7.5914     6.7004     2.3451     1.0813 
   H  58    9.2404     8.9210    10.0650     9.3512     5.0104     3.1408 
   H  59    7.2052     8.9210     9.0479     8.8161     5.0104     3.1408 
   H  60    8.7392     9.6200    10.2247     9.7747     5.6200     3.6200 
   H  61    1.0000     6.3682     3.3516     4.7847     6.2206     7.0545 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   C   9    9.8489     9.5394     0.0000 
   C  10   10.2452    10.0880     1.0001     0.0000 
   C  11   10.6476    10.2259     1.0000     1.6181     0.0000 
   C  12   11.4653    11.1230     1.6180     1.6181     0.9999     0.0000 
   C  13   11.2364    11.0449     1.6180     1.0000     1.6180     1.0000 
   C  14    9.1651     9.0000     1.0001     1.0893     1.9973     2.4542 
   C  15    9.6437     9.1652     1.0000     1.9973     1.0893     2.0714 
   C  16    8.1853     8.0000     1.7321     2.0886     2.6767     3.3317 
   C  17    8.7178     8.1854     1.7320     2.6767     2.0886     3.0608 
   C  18    7.0000     6.5574     3.0000     3.6779     3.6779     4.5663 
   C  19    6.2450     6.0000     3.6056     4.0882     4.4177     5.2207 
   C  20    5.2915     5.0000     4.5826     5.0881     5.3565     6.1914 
   C  21    4.5826     4.5826     5.2915     5.6635     6.1385     6.9093 
   C  22    3.0000     3.4641     7.0000     7.3101     7.8642     8.6151 
   C  23    3.4641     3.0000     6.5574     7.0880     7.2831     8.1541 
   C  24    2.0000     2.6457     7.9373     8.2833     8.7762     9.5550 
   C  25    2.6457     2.0000     7.5498     8.0880     8.2594     9.1415 
   C  26    1.0000     1.0000     9.1652     9.6321     9.9188    10.7726 
   C  27    1.0000     2.0000    10.8167    11.2312    11.5995    12.4310 
   C  28    2.0000     1.0000    10.5357    11.0879    11.2136    12.1161 
   C  29    1.7320     1.7320    11.1355    11.6245    11.8631    12.7359 
   H  30   10.2486     9.7549     1.1202     2.0015     0.6201     1.6116 
   H  31   11.0772    10.5802     1.6116     2.1990     0.6200     1.1201 
   H  32   10.4120    10.3525     1.6117     0.6200     2.1990     2.0015 
   H  33    9.6646     9.5542     1.1203     0.6201     2.0015     2.1990 
   H  34   11.7661    11.3406     2.0013     2.1989     1.1201     0.6199 
   H  35   12.0436    11.7278     2.1989     2.0014     1.6116     0.6200 
   H  36   11.8544    11.6634     2.1989     1.6116     2.0014     1.1202 
   H  37   11.2669    11.1703     2.0014     1.1201     2.1989     1.6117 
   H  38    9.7814     9.1957     1.5968     2.5795     1.3693     2.3582 
   H  39   10.2635     9.7778     1.0812     1.9536     0.5724     1.5667 
   H  40    9.7024     9.5849     1.0813     0.5724     1.9536     2.1473 
   H  41    8.9627     8.9132     1.5969     1.3693     2.5795     2.9180 
   H  42    6.5507     6.0148     3.5889     4.2936     4.2129     5.1295 
   H  43    7.3455     6.7707     2.9560     3.7585     3.4858     4.4325 
   H  44    6.7558     6.5860     3.1102     3.5155     3.9809     4.7274 
   H  45    5.9981     5.9239     3.8982     4.2483     4.7777     5.5131 
   H  46    4.8263     4.4225     5.1245     5.6725     5.8561     6.7212 
   H  47    5.6193     5.1441     4.3997     5.0108     5.0926     5.9790 
   H  48    5.1245     5.1957     4.8263     5.1323     5.7125     6.4382 
   H  49    4.3997     4.6339     5.6193     5.8984     6.5094     7.2289 
   H  50    3.5889     4.0761     6.5508     6.8060     7.4442     8.1580 
   H  51    2.9561     3.7220     7.3456     7.5851     8.2412     8.9510 
   H  52    3.7220     2.9561     6.6126     7.2168     7.2738     8.1815 
   H  53    4.0761     3.5889     5.9534     6.5070     6.6677     7.5450 
   H  54    2.4059     1.4332     8.1090     8.6718     8.7930     9.6904 
   H  55    3.1512     2.1944     7.3967     7.9993     8.0508     8.9630 
   H  56    2.1944     3.1512     8.0587     8.3331     8.9344     9.6705 
   H  57    1.4332     2.4059     8.5572     8.8983     9.3954    10.1749 
   H  58    1.4158     2.6200    11.2554    11.6327    12.0609    12.8727 
   H  59    2.6200     1.4158    10.8150    11.4079    11.4545    12.3766 
   H  60    2.2901     2.2901    11.7484    12.2426    12.4695    13.3468 
   H  61    8.6255     7.3307     5.9852     6.9747     5.9119     6.8727 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0714     0.0000 
   C  15    2.4541     1.7321     0.0000 
   C  16    3.0608     1.0000     2.0000     0.0000 
   C  17    3.3317     2.0000     1.0000     1.7321     0.0000 
   C  18    4.5663     2.6458     2.6457     1.7321     1.7320     0.0000 
   C  19    5.0521     3.0000     3.4641     2.0000     2.6458     1.0001 
   C  20    6.0499     4.0000     4.3589     3.0000     3.4641     1.7321 
   C  21    6.6539     4.5826     5.1962     3.6055     4.3589     2.6458 
   C  22    8.3081     6.2450     6.9282     5.2915     6.0828     4.3589 
   C  23    8.0471     6.0000     6.2450     5.0000     5.2915     3.6056 
   C  24    9.2791     7.2111     7.8102     6.2450     6.9282     5.1962 
   C  25    9.0462     7.0000     7.2111     6.0000     6.2450     4.5826 
   C  26   10.6106     8.5440     8.8882     7.5498     7.9373     6.2450 
   C  27   12.2203    10.1489    10.5830     9.1651     9.6437     7.9373 
   C  28   12.0444    10.0000    10.1489     9.0000     9.1652     7.5498 
   C  29   12.5992    10.5357    10.8167     9.5394     9.8489     8.1854 
   H  30    2.1989     2.0601     0.6061     2.5190     1.5713     3.2495 
   H  31    2.0014     2.6115     1.4336     3.2404     2.3948     4.0789 
   H  32    1.1202     1.4336     2.6115     2.3948     3.2404     4.0789 
   H  33    1.6117     0.6061     2.0601     1.5713     2.5190     3.2496 
   H  34    1.6116     2.9308     2.1810     3.7316     3.1768     4.7970 
   H  35    1.1201     2.9571     2.6901     3.8801     3.6807     5.1737 
   H  36    0.6200     2.6901     2.9571     3.6807     3.8801     5.1737 
   H  37    0.6200     2.1810     2.9308     3.1768     3.7316     4.7971 
   H  38    2.9179     2.3452     0.6200     2.5069     1.0812     2.8113 
   H  39    2.1472     2.0295     0.6200     2.5068     1.5967     3.2657 
   H  40    1.5668     0.6200     2.0295     1.5967     2.5068     3.2657 
   H  41    2.3583     0.6200     2.3452     1.0812     2.5069     2.8114 
   H  42    5.1707     3.2657     3.1512     2.3451     2.1829     0.6200 
   H  43    4.5681     2.8113     2.4059     2.0295     1.4155     0.6199 
   H  44    4.4935     2.4267     3.1022     1.4332     2.4059     1.0813 
   H  45    5.2384     3.1671     3.8918     2.1944     3.1513     1.5969 
   H  46    6.6232     4.5875     4.8281     3.5889     3.8917     2.1829 
   H  47    5.9361     3.9399     4.0506     2.9561     3.1021     1.4155 
   H  48    6.1288     4.0630     4.8211     3.1102     4.0507     2.4060 
   H  49    6.8972     4.8385     5.6149     3.8982     4.8282     3.1513 
   H  50    7.8059     5.7557     6.5470     4.8263     5.7470     4.0507 
   H  51    8.5850     6.5415     7.3422     5.6193     6.5339     4.8282 
   H  52    8.1502     6.1381     6.2098     5.1441     5.2294     3.6167 
   H  53    7.4578     5.4216     5.6266     4.4225     4.6716     2.9898 
   H  54    9.6226     7.5856     7.7334     6.5860     6.7558     5.1245 
   H  55    8.9344     6.9193     6.9829     5.9239     5.9981     4.3997 
   H  56    9.3328     7.2795     8.0067     6.3409     7.1640     5.4395 
   H  57    9.8949     7.8279     8.4268     6.8637     7.5396     5.8078 
   H  58   12.6268    10.5567    11.0592     9.5825    10.1334     8.4158 
   H  59   12.3500    10.3240    10.3790     9.3255     9.3864     7.8169 
   H  60   13.2164    11.1537    11.4195    10.1570    10.4482     8.7923 
   H  61    7.4631     6.3183     5.0259     5.7841     4.3354     4.4078 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    3.4641     2.6457     1.7320     0.0000 
   C  23    3.0000     2.0000     1.7320     1.7320     0.0000 
   C  24    4.3589     3.4641     2.6457     1.0000     2.0000     0.0000 
   C  25    4.0000     3.0000     2.6457     2.0000     1.0000     1.7320 
   C  26    5.5678     4.5826     4.0000     2.6457     2.6457     1.7320 
   C  27    7.2111     6.2450     5.5678     4.0000     4.3589     3.0000 
   C  28    7.0000     6.0000     5.5678     4.3589     4.0000     3.4641 
   C  29    7.5498     6.5574     6.0000     4.5826     4.5826     3.6055 
   H  30    4.0680     4.9649     5.7999     7.5319     6.8450     8.4161 
   H  31    4.8847     5.7914     6.6153     8.3465     7.6746     9.2382 
   H  32    4.3698     5.3642     5.8509     7.4411     7.3577     8.4291 
   H  33    3.5598     4.5578     5.0879     6.7157     6.5557     7.6943 
   H  34    5.5314     6.4754     7.2467     8.9685     8.4025     9.8879 
   H  35    5.8032     6.7814     7.4764     9.1715     8.7527    10.1206 
   H  36    5.6718     6.6693     7.2720     8.9216     8.6661     9.8947 
   H  37    5.1733     6.1724     6.6970     8.3028     8.1712     9.2883 
   H  38    3.7220     4.5429     5.4395     7.1640     6.3409     8.0067 
   H  39    4.0761     4.9779     5.8077     7.5395     6.8637     8.4267 
   H  40    3.5889     4.5875     5.1245     6.7558     6.5860     7.7334 
   H  41    2.9561     3.9399     4.3997     5.9981     5.9239     6.9829 
   H  42    1.0813     1.4156     2.4059     4.0507     3.1102     4.8211 
   H  43    1.5968     2.1829     3.1512     4.8281     3.8982     5.6148 
   H  44    0.6200     1.5967     2.1829     3.8917     3.5889     4.8281 
   H  45    0.6200     1.0812     1.4155     3.1021     2.9561     4.0506 
   H  46    1.5967     0.6200     1.0813     2.4059     1.4332     3.1022 
   H  47    1.0812     0.6200     1.5968     3.1512     2.1944     3.8917 
   H  48    1.4156     1.0813     0.6200     2.1828     2.3451     3.1512 
   H  49    2.1829     1.5968     0.6200     1.4155     2.0295     2.4059 
   H  50    3.1022     2.4059     1.4156     0.6200     2.0295     1.5967 
   H  51    3.8917     3.1512     2.1829     0.6200     2.3451     1.0812 
   H  52    3.1671     2.1944     2.1829     2.3451     0.6200     2.5068 
   H  53    2.4267     1.4332     1.4156     2.0295     0.6200     2.5068 
   H  54    4.5875     3.5889     3.2657     2.5068     1.5967     2.0295 
   H  55    3.9399     2.9561     2.8113     2.5068     1.0812     2.3451 
   H  56    4.5429     3.7220     2.8113     1.0812     2.5068     0.6200 
   H  57    4.9779     4.0761     3.2657     1.5967     2.5068     0.6200 
   H  58    7.6540     6.7056     5.9770     4.3433     4.8708     3.3533 
   H  59    7.3297     6.3328     5.9770     4.8708     4.3433     4.0130 
   H  60    8.1660     7.1725     6.6200     5.1927     5.1927     4.2100 
   H  61    5.1504     5.1051     6.0133     7.1967     5.5797     7.5715 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    3.4641     1.7320     0.0000 
   C  28    3.0000     1.7320     1.7320     0.0000 
   C  29    3.6055     2.0000     1.0000     1.0000     0.0000 
   H  30    7.8074     9.4892    11.1864    10.7359    11.4127     0.0000 
   H  31    8.6360    10.3190    12.0160    11.5594    12.2410     0.8298 
   H  32    8.3555     9.8465    11.4057    11.3514    11.8454     2.6164 
   H  33    7.5550     9.0715    10.6540    10.5538    11.0678     2.2381 
   H  34    9.3775    11.0389    12.7191    12.3265    12.9818     1.6169 
   H  35    9.7427    11.3640    13.0138    12.7221    13.3327     2.2129 
   H  36    9.6650    11.2305    12.8389    12.6627    13.2192     2.6163 
   H  37    9.1709    10.6860    12.2588    12.1701    12.6831     2.7509 
   H  38    7.2796     8.9848    10.6986    10.1659    10.8764     0.7493 
   H  39    7.8279     9.5074    11.2029    10.7597    11.4333     0.0519 
   H  40    7.5856     9.1061    10.6912    10.5847    11.1019     2.1973 
   H  41    6.9193     8.3962     9.9557     9.9111    10.3954     2.6779 
   H  42    4.0630     5.7557     7.4664     7.0009     7.6679     3.7449 
   H  43    4.8385     6.5415     8.2566     7.7497     8.4393     2.9867 
   H  44    4.5875     6.1177     7.7334     7.5856     8.1090     3.6929 
   H  45    3.9399     5.3983     6.9829     6.9193     7.3967     4.4858 
   H  46    2.4267     4.0630     5.7557     5.4216     6.0148     5.4310 
   H  47    3.1671     4.8385     6.5415     6.1381     6.7707     4.6508 
   H  48    3.2657     4.5875     6.1176     6.1774     6.5860     5.4174 
   H  49    2.8113     3.9399     5.3983     5.5908     5.9239     6.2124 
   H  50    2.5068     3.2657     4.5875     4.9779     5.1957     7.1455 
   H  51    2.5068     2.8113     3.9399     4.5429     4.6339     7.9413 
   H  52    1.0812     2.8113     4.5429     3.9399     4.6339     6.7989 
   H  53    1.5967     3.2657     4.9779     4.5875     5.1957     6.2260 
   H  54    0.6200     1.4156     3.1022     2.4267     3.1102     8.3244 
   H  55    0.6200     2.1829     3.8917     3.1671     3.8982     7.5689 
   H  56    2.3451     2.1829     3.1671     3.8917     3.8982     8.6098 
   H  57    2.0295     1.4156     2.4267     3.1022     3.1102     9.0328 
   H  58    4.0130     2.2901     0.6201     2.2901     1.4158    11.6642 
   H  59    3.3533     2.2901     2.2901     0.6201     1.4158    10.9569 
   H  60    4.2100     2.6200     1.4158     1.4158     0.6200    12.0140 
   H  61    6.0555     7.6355     9.2701     8.0793     9.0207     5.2949 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.7509     0.0000 
   H  33    2.6164     0.8298     0.0000 
   H  34    0.8703     2.6163     2.7509     0.0000 
   H  35    1.6169     2.2380     2.6163     0.8298     0.0000 
   H  36    2.2380     1.6169     2.2129     1.6169     0.8703     0.0000 
   H  37    2.6163     0.8703     1.6169     2.2129     1.6169     0.8298 
   H  38    1.4512     3.1985     2.6779     2.3053     2.9529     3.3600 
   H  39    0.8137     2.5677     2.1973     1.5854     2.1702     2.5664 
   H  40    2.5677     0.8137     0.0519     2.6990     2.5664     2.1702 
   H  41    3.1985     1.4512     0.7493     3.4424     3.3600     2.9529 
   H  42    4.5731     4.6989     3.8696     5.3259     5.7423     5.7744 
   H  43    3.8099     4.2278     3.4137     4.5869     5.0507     5.1549 
   H  44    4.4875     3.7692     2.9685     5.0789     5.2937     5.1134 
   H  45    5.2836     4.4489     3.6759     5.8739     6.0719     5.8565 
   H  46    6.2606     5.9664     5.1544     6.9761     7.3195     7.2413 
   H  47    5.4806     5.3508     4.5263     6.2111     6.5840     6.5502 
   H  48    6.2177     5.2881     4.5437     6.8070     6.9902     6.7438 
   H  49    7.0142     6.0258     5.3016     7.6028     7.7762     7.5094 
   H  50    7.9487     6.9080     6.2032     8.5366     8.7007     8.4149 
   H  51    8.7454     7.6700     6.9787     9.3329     9.4905     9.1915 
   H  52    7.6242     7.5314     6.7143     8.3867     8.7903     8.7649 
   H  53    7.0556     6.7958     5.9863     7.7867     8.1459     8.0758 
   H  54    9.1505     8.9517     8.1467     9.9079    10.2958    10.2403 
   H  55    8.3923     8.3081     7.4930     9.1618     9.5726     9.5494 
   H  56    9.4226     8.4339     7.7309    10.0351    10.2194     9.9424 
   H  57    9.8556     9.0372     8.3073    10.5075    10.7400    10.5099 
   H  58   12.4927    11.7821    11.0463    13.1789    13.4480    13.2435 
   H  59   11.7740    11.6969    10.8895    12.5600    12.9879    12.9658 
   H  60   12.8417    12.4651    11.6869    13.5875    13.9448    13.8363 
   H  61    5.8214     7.5612     6.8541     6.6768     7.4310     7.9111 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.4424     0.0000 
   H  39    2.6990     0.7971     0.0000 
   H  40    1.5854     2.6463     2.1561     0.0000 
   H  41    2.3053     2.9533     2.6463     0.7971     0.0000 
   H  42    5.4133     3.2325     3.7661     3.8856     3.4208     0.0000 
   H  43    4.8725     2.4433     3.0114     3.4207     3.0945     0.7971 
   H  44    4.5852     3.4440     3.6944     3.0000     2.3438     1.4515 
   H  45    5.2884     4.2097     4.4883     3.7118     3.0000     1.6889 
   H  46    6.7654     4.9562     5.4479     5.1826     4.5499     1.7320 
   H  47    6.1195     4.1621     4.6694     4.5499     3.9767     0.9350 
   H  48    6.1425     5.1201     5.4207     4.5826     3.8383     2.3122 
   H  49    6.8873     5.9023     6.2161     5.3421     4.5826     2.9753 
   H  50    7.7741     6.8242     7.1497     6.2450     5.4746     3.8190 
   H  51    8.5382     7.6126     7.9458     7.0214     6.2450     4.5664 
   H  52    8.3190     6.2450     6.8219     6.7407     6.1230     3.0610 
   H  53    7.5986     5.7212     6.2450     6.0150     5.3731     2.4902 
   H  54    9.7608     7.7726     8.3469     8.1762     7.5200     4.5826 
   H  55    9.0999     7.0022     7.5929     7.5200     6.8936     3.8383 
   H  56    9.3007     8.2452     8.6168     7.7726     7.0022     5.1201 
   H  57    9.8980     8.6169     9.0437     8.3469     7.5929     5.4207 
   H  58   12.6415    11.1962    11.6790    11.0851    10.3362     7.9648 
   H  59   12.5019    10.3609    10.9831    10.9183    10.2666     7.2476 
   H  60   13.3024    11.4702    12.0353    11.7209    11.0153     8.2692 
   H  61    7.9567     4.5530     5.3447     6.8422     6.7622     4.0722 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6888     0.0000 
   H  45    2.2064     0.7971     0.0000 
   H  46    2.5291     2.2063     1.6888     0.0000 
   H  47    1.7320     1.6888     1.4515     0.7971     0.0000 
   H  48    2.9753     1.7321     0.9350     1.4516     1.6889     0.0000 
   H  49    3.6918     2.5292     1.7320     1.6889     2.2064     0.7971 
   H  50    4.5664     3.4641     2.6670     2.3122     2.9753     1.7320 
   H  51    5.3283     4.2612     3.4641     2.9753     3.6918     2.5291 
   H  52    3.8150     3.7809     3.2390     1.5763     2.2154     2.7657 
   H  53    3.2787     3.0298     2.4518     0.8348     1.5763     1.9785 
   H  54    5.3421     5.1826     4.5499     3.0000     3.7118     3.8857 
   H  55    4.5826     4.5499     3.9767     2.3438     3.0000     3.4208 
   H  56    5.9022     4.9562     4.1621     3.4440     4.2097     3.2325 
   H  57    6.2161     5.4479     4.6694     3.6945     4.4883     3.7661 
   H  58    8.7590     8.1562     7.3908     6.2417     7.0341     6.5026 
   H  59    7.9733     7.9281     7.2932     5.7366     6.4181     6.5935 
   H  60    9.0366     8.7271     8.0164     6.6257     7.3770     7.2057 
   H  61    3.8615     5.4705     5.7428     4.9594     4.4904     6.1790 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.9350     0.0000 
   H  51    1.7320     0.7971     0.0000 
   H  52    2.5703     2.6463     2.9532     0.0000 
   H  53    1.8728     2.1562     2.6463     0.7971     0.0000 
   H  54    3.4208     3.0557     2.9499     1.5278     2.1652     0.0000 
   H  55    3.0945     2.9499     3.0556     0.7846     1.5278     0.7971 
   H  56    2.4432     1.5278     0.7846     3.0556     2.9499     2.6463 
   H  57    3.0114     2.1652     1.5278     2.9499     3.0557     2.1562 
   H  58    5.7571     4.9034     4.2029     5.0943     5.4857     3.6871 
   H  59    6.0474     5.4857     5.0943     4.2029     4.9034     2.7467 
   H  60    6.5409     5.8036     5.2253     5.2253     5.8036     3.6980 
   H  61    6.6327     7.2410     7.8107     5.0774     5.1684     6.2208 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.9532     0.0000 
   H  57    2.6463     0.7971     0.0000 
   H  58    4.4691     3.4185     2.7467     0.0000 
   H  59    3.4185     4.4691     3.6871     2.8060     0.0000 
   H  60    4.4781     4.4781     3.6980     1.6200     1.6200     0.0000 
   H  61    5.4885     8.0839     8.0260     9.8762     8.0044     9.4947 

              H  61
              -----------
   H  61    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.2751659051
   O   3   -0.2751659051
   N   4   -0.2421436789
   N   5   -0.2993540768
   N   6   -0.2972111967
   N   7   -0.2227611629
   N   8   -0.2227611629
   C   9   -0.0127413716
   C  10   -0.0464856258
   C  11   -0.0464856258
   C  12   -0.0525152336
   C  13   -0.0525152336
   C  14    0.0306369056
   C  15    0.0306369056
   C  16    0.2223191792
   C  17    0.2223191792
   C  18    0.0223562350
   C  19   -0.0355195421
   C  20   -0.0387679964
   C  21   -0.0009506808
   C  22    0.0147661606
   C  23    0.0147661606
   C  24    0.0276765718
   C  25    0.0276765718
   C  26    0.2178038601
   C  27    0.0326199077
   C  28    0.0326199077
   C  29   -0.0253049788
   H  30    0.0270825394
   H  31    0.0270825394
   H  32    0.0270825394
   H  33    0.0270825394
   H  34    0.0265459186
   H  35    0.0265459186
   H  36    0.0265459186
   H  37    0.0265459186
   H  38    0.0364015679
   H  39    0.0364015679
   H  40    0.0364015679
   H  41    0.0364015679
   H  42    0.0469340251
   H  43    0.0469340251
   H  44    0.0280884113
   H  45    0.0280884113
   H  46    0.0278047773
   H  47    0.0278047773
   H  48    0.0426505957
   H  49    0.0426505957
   H  50    0.0441893879
   H  51    0.0441893879
   H  52    0.0441893879
   H  53    0.0441893879
   H  54    0.0477097498
   H  55    0.0477097498
   H  56    0.0477097498
   H  57    0.0477097498
   H  58    0.0830996190
   H  59    0.0830996190
   H  60    0.0647803206
   H  61    0.1453996612


BOND ANGLES
  16    4   17   C2  Nam   C2    120.001
  16    4   18   C2  Nam   C3    119.998
  17    4   18   C2  Nam   C3    120.001
  21    5   22   C3   N3   C3    120.001
  21    5   23   C3   N3   C3    120.001
  22    5   23   C3   N3   C3    119.999
  24    6   25   C3  Npl   C3    119.999
  24    6   26   C3  Npl  Car    120.001
  25    6   26   C3  Npl  Car    120.001
  26    7   27  Car  Nar  Car    120.001
  26    8   28  Car  Nar  Car    120.001
  10    9   11   C3   C3   C3    108.001
  10    9   14   C3   C3   C3     65.996
  10    9   15   C3   C3   C3    174.003
  11    9   14   C3   C3   C3    173.997
  11    9   15   C3   C3   C3     66.002
  14    9   15   C3   C3   C3    120.001
   9   10   13   C3   C3   C3    107.992
   9   10   32   C3   C3   HC    168.004
   9   10   33   C3   C3   HC     83.999
  13   10   32   C3   C3   HC     84.004
  13   10   33   C3   C3   HC    168.008
  32   10   33   HC   C3   HC     84.005
   9   11   12   C3   C3   C3    108.001
   9   11   30   C3   C3   HC     83.996
   9   11   31   C3   C3   HC    168.001
  12   11   30   C3   C3   HC    168.003
  12   11   31   C3   C3   HC     83.998
  30   11   31   HC   C3   HC     84.005
  11   12   13   C3   C3   C3    108.000
  11   12   34   C3   C3   HC     84.000
  11   12   35   C3   C3   HC    168.008
  13   12   34   C3   C3   HC    167.999
  13   12   35   C3   C3   HC     83.991
  34   12   35   HC   C3   HC     84.008
  10   13   12   C3   C3   C3    108.006
  10   13   36   C3   C3   HC    167.994
  10   13   37   C3   C3   HC     83.993
  12   13   36   C3   C3   HC     84.001
  12   13   37   C3   C3   HC    168.001
  36   13   37   HC   C3   HC     84.001
   9   14   16   C3   C3   C2    119.998
   9   14   40   C3   C3   HC     79.998
   9   14   41   C3   C3   HC    160.005
  16   14   40   C2   C3   HC    160.004
  16   14   41   C2   C3   HC     79.997
  40   14   41   HC   C3   HC     80.007
   9   15   17   C3   C3   C2    120.001
   9   15   38   C3   C3   HC    160.002
   9   15   39   C3   C3   HC     79.995
  17   15   38   C2   C3   HC     79.997
  17   15   39   C2   C3   HC    160.004
  38   15   39   HC   C3   HC     80.007
   2   16    4   O2   C2  Nam    120.001
   2   16   14   O2   C2   C3    120.001
   4   16   14  Nam   C2   C3    119.998
   3   17    4   O2   C2  Nam    119.999
   3   17   15   O2   C2   C3    120.001
   4   17   15  Nam   C2   C3    120.001
   4   18   19  Nam   C3   C3    119.998
   4   18   42  Nam   C3   HC    160.004
   4   18   43  Nam   C3   HC     79.995
  19   18   42   C3   C3   HC     79.998
  19   18   43   C3   C3   HC    160.007
  42   18   43   HC   C3   HC     80.009
  18   19   20   C3   C3   C3    119.998
  18   19   44   C3   C3   HC     79.998
  18   19   45   C3   C3   HC    160.005
  20   19   44   C3   C3   HC    160.004
  20   19   45   C3   C3   HC     79.997
  44   19   45   HC   C3   HC     80.007
  19   20   21   C3   C3   C3    120.001
  19   20   46   C3   C3   HC    159.996
  19   20   47   C3   C3   HC     79.997
  21   20   46   C3   C3   HC     80.004
  21   20   47   C3   C3   HC    160.002
  46   20   47   HC   C3   HC     79.999
   5   21   20   N3   C3   C3    120.001
   5   21   48   N3   C3   HC    159.996
   5   21   49   N3   C3   HC     79.997
  20   21   48   C3   C3   HC     80.004
  20   21   49   C3   C3   HC    160.002
  48   21   49   HC   C3   HC     79.999
   5   22   24   N3   C3   C3    120.001
   5   22   50   N3   C3   HC     80.004
   5   22   51   N3   C3   HC    160.002
  24   22   50   C3   C3   HC    159.996
  24   22   51   C3   C3   HC     79.997
  50   22   51   HC   C3   HC     79.999
   5   23   25   N3   C3   C3    120.001
   5   23   52   N3   C3   HC    160.002
   5   23   53   N3   C3   HC     80.004
  25   23   52   C3   C3   HC     79.997
  25   23   53   C3   C3   HC    159.996
  52   23   53   HC   C3   HC     79.999
   6   24   22  Npl   C3   C3    120.001
   6   24   56  Npl   C3   HC    160.002
   6   24   57  Npl   C3   HC     80.004
  22   24   56   C3   C3   HC     79.997
  22   24   57   C3   C3   HC    159.996
  56   24   57   HC   C3   HC     79.999
   6   25   23  Npl   C3   C3    120.001
   6   25   54  Npl   C3   HC     80.004
   6   25   55  Npl   C3   HC    160.002
  23   25   54   C3   C3   HC    159.996
  23   25   55   C3   C3   HC     79.997
  54   25   55   HC   C3   HC     79.999
   6   26    7  Npl  Car  Nar    120.001
   6   26    8  Npl  Car  Nar    120.001
   7   26    8  Nar  Car  Nar    119.999
   7   27   29  Nar  Car  Car    120.001
   7   27   58  Nar  Car   HC    119.997
  29   27   58  Car  Car   HC    120.002
   8   28   29  Nar  Car  Car    120.001
   8   28   59  Nar  Car   HC    119.997
  29   28   59  Car  Car   HC    120.002
  27   29   28  Car  Car  Car    119.999
  27   29   60  Car  Car   HC    120.001
  28   29   60  Car  Car   HC    120.001


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