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2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride ID: AN-444
CAS:162359-56-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.OCC(N)(CCc1ccc(CCCCCCCC)cc1)CO	107969
FORMULA: C19H34ClNO2
MASS: 343.9318
EXACT MASS: 343.2278070
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    8.2060     0.0000 
   O   3    4.9905     3.4641     0.0000 
   N   4    7.3721     1.5060     2.3942     0.0000 
   C   5    6.5667     1.7321     1.7320     1.0000     0.0000 
   C   6    5.8219     2.3942     1.5060     2.0000     1.0000     0.0000 
   C   7    6.1577     2.4495     2.4496     2.6458     1.7321     1.0001 
   C   8    5.9901     2.6458     1.0000     1.4142     1.0000     1.4142 
   C   9    7.2361     1.0001     2.6457     1.4142     1.0000     1.4142 
   C  10    6.1487     7.8695     6.9334     8.1854     7.2111     6.2450 
   C  11    5.9189     6.8700     6.0667     7.2111     6.2450     5.2915 
   C  12    7.1294     8.4379     7.7977     8.8882     7.9373     7.0000 
   C  13    5.6295     3.4253     2.8755     3.6056     2.6458     1.7321 
   C  14    5.0011     6.3976     5.2031     6.5574     5.5678     4.5826 
   C  15    7.5234     9.4303     8.6644     9.8489     8.8882     7.9373 
   C  16    5.0237     5.4034     4.3364     5.5678     4.5826     3.6056 
   C  17    8.5220    10.0597     9.5291    10.5830     9.6437     8.7178 
   C  18    6.2220     3.8731     3.8730     4.3589     3.4641     2.6458 
   C  19    4.6304     4.1469     2.6084     4.0000     3.0000     2.0000 
   C  20    5.9571     4.8716     4.5020     5.2915     4.3589     3.4641 
   C  21    4.2678     5.0920     3.4745     5.0000     4.0000     3.0000 
   C  22    9.0221    11.0422    10.3958    11.5326    10.5830     9.6437 
   C  23   10.0210    11.7132    11.2608    12.2882    11.3578    10.4403 
   H  24    5.2668     2.9878     1.4739     2.5913     1.5967     0.6200 
   H  25    5.4895     2.7470     0.8899     1.9883     1.0812     0.6199 
   H  26    6.6803     1.8327     2.5786     2.1997     1.4156     1.0813 
   H  27    6.6040     2.4738     3.0676     2.9967     2.1828     1.5967 
   H  28    7.5196     1.0813     3.1513     1.9935     1.5968     1.7680 
   H  29    6.7380     1.5967     2.4060     1.8412     1.0812     0.9737 
   H  30    5.8991     3.1512     1.0813     1.7679     1.5967     1.9934 
   H  31    6.5713     2.4059     1.5968     0.9736     1.0812     1.8413 
   H  32    6.1568     8.4487     7.3643     8.7162     7.7334     6.7558 
   H  33    5.5351     7.7676     6.5718     7.9716     6.9829     5.9981 
   H  34    6.0717     6.2991     5.7076     6.7053     5.7556     4.8262 
   H  35    6.5387     7.0244     6.4993     7.4837     6.5415     5.6192 
   H  36    7.1611     7.8929     7.4294     8.4012     7.4663     6.5507 
   H  37    7.7415     8.6443     8.2232     9.1862     8.2566     7.3455 
   H  38    4.8714     7.0000     5.6438     7.1127     6.1177     5.1245 
   H  39    4.3844     6.3809     4.8548     6.3974     5.3983     4.3997 
   H  40    7.6213     9.9881     9.0892    10.3611     9.3908     8.4274 
   H  41    6.9320     9.2712     8.2950     9.6003     8.6244     7.6548 
   H  42    7.3552     2.0847     2.3796     0.6200     1.4158     2.3716 
   H  43    7.9340     1.0604     2.9807     0.6201     1.4158     2.3716 
   H  44    8.4674     9.5351     9.1551    10.1094     9.1851     8.2783 
   H  45    9.1163    10.3007     9.9499    10.8980     9.9776     9.0739 
   H  46    6.8332     3.6383     4.1872     4.3318     3.5192     2.8292 
   H  47    4.3257     4.0981     2.0627     3.7289     2.7431     1.7732 
   H  48    6.4393     5.2329     5.1055     5.7745     4.8708     4.0130 
   H  49    3.6721     5.5625     3.5761     5.3371     4.3433     3.3533 
   H  50    9.1793    11.5820    10.8164    12.0305    11.0710    10.1194 
   H  51    8.4539    10.8432    10.0214    11.2599    10.2957     9.3390 
   H  52    8.6425     0.6200     4.0131     2.1242     2.2901     2.8243 
   H  53    4.6947     4.0131     0.6200     2.8242     2.2901     2.1242 
   H  54   10.0130    11.2752    10.9753    11.9046    10.9906    10.0929 
   H  55   10.6405    12.1519    11.8078    12.7736    11.8552    10.9510 
   H  56   10.0673    12.1669    11.5724    12.6905    11.7463    10.8121 
   H  57    1.0000     8.9207     5.5808     7.9742     7.2361     6.5677 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3942     0.0000 
   C   9    1.5060     2.0000     0.0000 
   C  10    5.5678     7.5143     7.0382     0.0000 
   C  11    4.5826     6.5928     6.0445     1.0000     0.0000 
   C  12    6.2450     8.3184     7.6684     1.0000     1.7320     0.0000 
   C  13    1.0000     3.1197     2.5036     4.5826     3.6055     5.2915 
   C  14    4.0000     5.8080     5.5016     1.7320     1.0000     2.6457 
   C  15    7.2111     9.2302     8.6489     1.7320     2.6457     1.0000 
   C  16    3.0000     4.8716     4.5020     2.6457     1.7320     3.4641 
   C  17    7.9372    10.0463     9.3312     2.6457     3.4641     1.7320 
   C  18    1.7320     4.0576     3.0880     4.0000     3.0000     4.5826 
   C  19    1.7321     3.1623     3.1623     4.3589     3.4641     5.1962 
   C  20    2.6457     4.8440     4.0664     3.0000     2.0000     3.6055 
   C  21    2.6458     4.1231     4.1231     3.4641     2.6458     4.3589 
   C  22    8.8882    10.9512    10.2991     3.4641     4.3589     2.6457 
   C  23    9.6437    11.7754    11.0155     4.3589     5.1962     3.4641 
   H  24    1.0813     1.7679     1.9934     5.7557     4.8263     6.5507 
   H  25    1.5968     0.9736     1.8412     6.5415     5.6193     7.3455 
   H  26    0.6200     2.2716     0.9207     6.1177     5.1245     6.7558 
   H  27    0.6199     2.9526     1.6768     5.3984     4.3998     5.9982 
   H  28    1.4739     2.5914     0.6201     6.7896     5.7899     7.3584 
   H  29    0.8899     1.9884     0.6199     6.4444     5.4545     7.0975 
   H  30    2.9879     0.6200     2.5913     7.9374     7.0411     8.7724 
   H  31    2.7471     0.6200     1.9884     8.0504     7.1125     8.8298 
   H  32    6.1176     7.9904     7.6004     0.6200     1.5967     1.0813 
   H  33    5.3983     7.2114     6.8934     0.6200     1.0812     1.5968 
   H  34    4.0629     6.1656     5.4990     1.5968     0.6201     2.1830 
   H  35    4.8384     6.9625     6.2534     1.0813     0.6200     1.4156 
   H  36    5.7556     7.8973     7.1502     1.0813     1.4155     0.6201 
   H  37    6.5414     8.6942     7.9217     1.5967     2.1828     0.6200 
   H  38    4.5875     6.3035     6.0924     1.4156     1.0813     2.4059 
   H  39    3.9399     5.5365     5.4435     2.1829     1.5968     3.1512 
   H  40    7.7334     9.6933     9.1878     2.1829     3.1512     1.5967 
   H  41    6.9829     8.9082     8.4502     1.4155     2.4059     1.0812 
   H  42    3.1408     1.3894     2.0194     8.6142     7.6540     9.3512 
   H  43    2.8292     2.0195     1.3894     8.3955     7.4070     9.0479 
   H  44    7.4663     9.6290     8.8325     2.4059     3.1021     1.4155 
   H  45    8.2566    10.4260     9.6126     3.1512     3.8917     2.1828 
   H  46    1.8396     4.2335     2.9743     4.3433     3.3533     4.8212 
   H  47    1.8397     2.7296     3.0981     4.8708     4.0130     5.7415 
   H  48    3.1407     5.4095     4.4929     2.7431     1.7732     3.2069 
   H  49    3.1408     4.3348     4.5758     3.5192     2.8292     4.4726 
   H  50    9.3908    11.4049    10.8196     3.8917     4.8281     3.1512 
   H  51    8.6244    10.6164    10.0645     3.1021     4.0506     2.4059 
   H  52    2.6778     3.2380     1.4158     7.8757     6.8770     8.3797 
   H  53    3.0527     1.4158     3.2380     7.2432     6.4185     8.1407 
   H  54    9.2664    11.4487    10.6072     4.1517     4.9155     3.1995 
   H  55   10.1333    12.2996    11.4809     4.9340     5.7415     4.0130 
   H  56   10.0449    12.1250    11.4427     4.6403     5.5322     3.8121 
   H  57    6.9921     6.5667     7.9750     7.1071     6.9092     8.0787 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    6.2450     3.4641     0.0000 
   C  16    2.0000     1.0000     4.3589     0.0000 
   C  17    7.0000     4.3589     1.0000     5.1961     0.0000 
   C  18    1.0000     2.6457     5.5678     1.7320     6.2450     0.0000 
   C  19    1.0001     2.6458     6.0828     1.7321     6.9282     1.7321 
   C  20    1.7320     1.7320     4.5826     1.0000     5.2915     1.0000 
   C  21    1.7321     1.7321     5.1962     1.0001     6.0828     2.0000 
   C  22    7.9372     5.1961     1.7320     6.0827     1.0000     7.2111 
   C  23    8.7178     6.0828     2.6458     6.9282     1.7321     7.9373 
   H  24    1.4156     4.0630     7.4664     3.1102     8.2784     2.4059 
   H  25    2.1829     4.8385     8.2566     3.8982     9.0740     3.1512 
   H  26    1.5967     4.5875     7.7334     3.5889     8.4274     2.1829 
   H  27    1.0812     3.9400     6.9830     2.9561     7.6549     1.4156 
   H  28    2.3976     5.3363     8.3500     4.3475     8.9871     2.7920 
   H  29    1.8897     4.8896     8.0718     3.8896     8.7748     2.5327 
   H  30    3.6540     6.2148     9.6633     5.3104    10.5039     4.6157 
   H  31    3.5732     6.3586     9.7563     5.4046    10.5519     4.4636 
   H  32    5.1245     2.1828     1.4156     3.1512     2.4059     4.5875 
   H  33    4.3997     1.4155     2.1829     2.4059     3.1512     3.9399 
   H  34    3.1101     1.0812     3.1513     1.4155     3.8918     2.4266 
   H  35    3.8981     1.5967     2.4060     2.1828     3.1022     3.1670 
   H  36    4.8262     2.4059     1.5968     3.1021     2.1829     4.0629 
   H  37    5.6192     3.1512     1.0813     3.8917     1.4156     4.8384 
   H  38    3.5889     0.6200     3.1022     1.5967     4.0507     3.2657 
   H  39    2.9561     0.6200     3.8917     1.0812     4.8281     2.8113 
   H  40    6.7558     3.8917     0.6200     4.8281     1.0812     6.1177 
   H  41    5.9981     3.1021     0.6200     4.0506     1.5968     5.3983 
   H  42    4.0601     6.9530    10.2988     5.9770    11.0591     4.8708 
   H  43    3.8242     6.8179    10.0242     5.8193    10.7175     4.4726 
   H  44    6.5507     4.0506     1.0813     4.8210     0.6201     5.7556 
   H  45    7.3454     4.8280     1.5967     5.6147     0.6200     6.5414 
   H  46    1.4157     3.1407     5.8193     2.2900     6.4222     0.6200 
   H  47    1.4158     3.1408     6.6018     2.2901     7.4716     2.2901 
   H  48    2.2900     1.8396     4.2029     1.4157     4.8399     1.4158 
   H  49    2.2901     1.8397     5.2330     1.4158     6.1647     2.6200 
   H  50    8.4274     5.6148     2.1829     6.5338     1.5967     7.7334 
   H  51    7.6548     4.8210     1.4155     5.7469     1.0812     6.9829 
   H  52    3.5921     6.4884     9.3783     5.5107     9.9572     3.8855 
   H  53    3.4039     5.5128     8.9743     4.7035     9.8663     4.4037 
   H  54    8.3630     5.8448     2.5121     6.6399     1.5201     7.5459 
   H  55    9.2230     6.6486     3.2380     7.4716     2.2901     8.4157 
   H  56    9.1009     6.3723     2.9083     7.2581     2.1114     8.3563 
   H  57    6.5317     5.9986     8.4284     6.0174     9.4230     7.1706 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    7.8102     6.2450     6.9282     0.0000 
   C  23    8.6603     7.0000     7.8103     1.0001     0.0000 
   H  24    1.4332     3.1022     2.4267     9.1851    10.0076     0.0000 
   H  25    2.1943     3.8917     3.1671     9.9776    10.8036     0.7971 
   H  26    2.3451     3.1512     3.2657     9.3908    10.1194     1.4515 
   H  27    2.0296     2.4060     2.8114     8.6245     9.3390     1.6888 
   H  28    3.2059     3.7909     4.1053     9.9672    10.6486     2.2582 
   H  29    2.5507     3.4920     3.5050     9.7353    10.4700     1.4713 
   H  30    3.5808     5.3599     4.4996    11.3911    12.2356     2.2582 
   H  31    3.7192     5.3052     4.6962    11.4701    12.2768     2.2963 
   H  32    4.8281     3.5889     3.8917     3.1022     4.0507     6.2450 
   H  33    4.0506     2.9561     3.1021     3.8917     4.8282     5.4746 
   H  34    3.1021     1.4331     2.4059     4.8282     5.6149     4.3993 
   H  35    3.8917     2.1943     3.1512     4.0507     4.8211     5.1964 
   H  36    4.8210     3.1101     4.0507     3.1513     3.8918     6.1313 
   H  37    5.6148     3.8981     4.8281     2.4060     3.1022     6.9283 
   H  38    3.1512     2.3451     2.1829     4.8211     5.7470     4.5826 
   H  39    2.4059     2.0295     1.4155     5.6148     6.5339     3.8383 
   H  40    6.5339     5.1245     5.6148     1.4155     2.4059     7.9373 
   H  41    5.7469     4.3997     4.8210     2.1829     3.1513     7.1561 
   H  42    4.3433     5.7745     5.3371    11.9968    12.7736     2.9108 
   H  43    4.3433     5.4428     5.3371    11.6826    12.4042     2.9880 
   H  44    6.5469     4.8262     5.7469     1.5968     2.1830     7.8633 
   H  45    7.3421     5.6192     6.5338     1.0813     1.4156     8.6603 
   H  46    2.2901     1.4158     2.6200     7.4070     8.0774     2.7169 
   H  47    0.6200     2.6200     1.4158     8.3333     9.2024     1.1541 
   H  48    2.6200     0.6200     2.2901     5.8142     6.5242     3.6870 
   H  49    1.4158     2.2901     0.6200     6.9559     7.8743     2.7467 
   H  50    8.2506     6.7558     7.3421     0.6200     1.0813     9.6437 
   H  51    7.4597     5.9981     6.5469     0.6199     1.5968     8.8571 
   H  52    4.4092     4.8815     5.3079    10.9489    11.5790     3.3815 
   H  53    3.0080     4.9659     3.7837    10.7057    11.5939     2.0381 
   H  54    8.3675     6.6343     7.5557     1.1767     0.6201     9.6837 
   H  55    9.2024     7.4970     8.3705     1.6200     0.6200    10.5329 
   H  56    8.9863     7.3996     8.1043     1.1766     0.6200    10.3583 
   H  57    5.5390     6.9420     5.2397     9.8775    10.8776     6.0461 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6888     0.0000 
   H  27    2.2063     0.7970     0.0000 
   H  28    2.2963     0.8673     1.3996     0.0000 
   H  29    1.5291     0.3587     1.1556     0.7971     0.0000 
   H  30    1.4713     2.8905     3.5595     3.1936     2.6081     0.0000 
   H  31    1.5291     2.4934     3.2453     2.6081     2.1625     0.7971 
   H  32    7.0213     6.6798     5.9752     7.3709     7.0003     8.3895 
   H  33    6.2450     5.9751     5.2966     6.6962     6.2860     7.6016 
   H  34    5.1963     4.5825     3.8383     5.2178     4.9205     6.6429 
   H  35    5.9934     5.3420     4.5826     5.9444     5.6852     7.4395 
   H  36    6.9283     6.2449     5.4746     6.8167     6.5919     8.3741 
   H  37    7.7254     7.0213     6.2450     7.5722     7.3705     9.1708 
   H  38    5.3421     5.1826     4.5500     5.9436     5.4773     6.6802 
   H  39    4.5826     4.5499     3.9768     5.3476     4.8240     5.8981 
   H  40    8.7213     8.2693     7.5301     8.9069     8.6028    10.1065 
   H  41    7.9372     7.5300     6.8039     8.1903     7.8585     9.3156 
   H  42    2.2035     2.7513     3.5449     2.6094     2.3940     1.5162 
   H  43    2.4833     2.2922     3.0652     1.8466     1.9531     2.3871 
   H  44    8.6603     7.9372     7.1561     8.4682     8.2883    10.1055 
   H  45    9.4574     8.7212     7.9373     9.2381     9.0735    10.9024 
   H  46    3.3946     2.1355     1.3414     2.5713     2.4939     4.8226 
   H  47    1.7992     2.3980     2.2860     3.2609     2.5233     3.0847 
   H  48    4.4690     3.5955     2.8162     4.1551     3.9473     5.9401 
   H  49    3.4185     3.7574     3.3700     4.6137     3.9660     4.6414 
   H  50   10.4318     9.9067     9.1489    10.5041    10.2475    11.8279 
   H  51    9.6437     9.1488     8.3984     9.7634     9.4867    11.0353 
   H  52    3.2477     2.0655     2.5560     1.2046     1.9202     3.7599 
   H  53    1.5097     3.1985     3.6723     3.7600     3.0232     1.2046 
   H  54   10.4808     9.7217     8.9343    10.2191    10.0755    11.9271 
   H  55   11.3298    10.5934     9.8071    11.0953    10.9466    12.7705 
   H  56   11.1515    10.5385     9.7664    11.0959    10.8854    12.5671 
   H  57    6.1768     7.4848     7.4703     8.3036     7.5117     6.3933 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    8.5409     0.0000 
   H  33    7.7685     0.7971     0.0000 
   H  34    6.6619     2.2064     1.6889     0.0000 
   H  35    7.4565     1.6889     1.4516     0.7971     0.0000 
   H  36    8.3891     1.4516     1.6889     1.7321     0.9350     0.0000 
   H  37    9.1846     1.6889     2.2064     2.5292     1.7320     0.7971 
   H  38    6.8695     1.7320     0.9350     1.4515     1.6889     2.3121 
   H  39    6.1116     2.5291     1.7320     1.6888     2.2064     2.9753 
   H  40   10.2326     1.7321     2.5292     3.6919     2.9753     2.2064 
   H  41    9.4523     0.9350     1.7320     2.9753     2.3121     1.6889 
   H  42    0.7845     9.1274     8.3683     7.1702     7.9569     8.8821 
   H  43    1.5912     8.9468     8.2231     6.8729     7.6342     8.5356 
   H  44   10.1180     2.3121     2.9753     3.4641     2.6670     1.7320 
   H  45   10.9140     2.9753     3.6917     4.2612     3.4641     2.5291 
   H  46    4.5703     4.9496     4.3562     2.7466     3.4184     4.2618 
   H  47    3.3197     5.3074     4.5177     3.6869     4.4690     5.3920 
   H  48    5.8486     3.3572     2.8258     1.1540     1.7991     2.6629 
   H  49    4.9334     3.8653     3.0690     2.7169     3.3946     4.2428 
   H  50   11.9358     3.4641     4.2612     5.3283     4.5665     3.6918 
   H  51   11.1509     2.6671     3.4641     4.5665     3.8190     2.9753 
   H  52    3.0231     8.4700     7.8224     6.2859     6.9773     7.8139 
   H  53    1.9203     7.6395     6.8428     6.1017     6.8840     7.8055 
   H  54   11.9335     3.9245     4.6702     5.2851     4.4881     3.5532 
   H  55   12.7907     4.6496     5.4201     6.1339     5.3371     4.4027 
   H  56   12.6411     4.2642     5.0577     5.9908     5.2069     4.2936 
   H  57    7.1160     7.0842     6.4901     7.0706     7.5286     8.1328 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.9753     0.0000 
   H  39    3.6917     0.7971     0.0000 
   H  40    1.6889     3.4641     4.2612     0.0000 
   H  41    1.4516     2.6670     3.4641     0.7971     0.0000 
   H  42    9.6723     7.4879     6.7490    10.7958    10.0253     0.0000 
   H  43    9.3092     7.3935     6.7082    10.5558     9.8101     1.0739 
   H  44    0.9350     3.8190     4.5664     1.4515     1.6889    10.6005 
   H  45    1.7320     4.5664     5.3282     1.6888     2.2064    11.3927 
   H  46    5.0066     3.7574     3.3700     6.3937     5.7092     4.8860 
   H  47    6.1816     3.5955     2.8161     7.0292     6.2361     4.0000 
   H  48    3.4289     2.3980     2.2859     4.7740     4.0920     6.2815 
   H  49    4.9904     2.1355     1.3414     5.5966     4.7998     5.6200 
   H  50    2.9753     5.1962     5.9932     1.7320     2.5292    12.4816 
   H  51    2.3121     4.3991     5.1962     0.9350     1.7321    11.7041 
   H  52    8.5434     7.1017     6.5302     9.9523     9.2593     2.6937 
   H  53    8.5933     5.9083     5.1118     9.3711     8.5742     2.6909 
   H  54    2.7563     5.5630     6.3338     2.4199     3.0828    12.4050 
   H  55    3.6063     6.3323     7.1147     3.0231     3.7600    13.2702 
   H  56    3.5240     5.9897     6.7849     2.5475     3.3355    13.1610 
   H  57    8.6942     5.8548     5.3827     8.4909     7.8274     7.8908 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44   10.2213     0.0000 
   H  45   11.0019     0.7971     0.0000 
   H  46    4.3589     5.8976     6.6668     0.0000 
   H  47    4.1416     7.1100     7.9027     2.8059     0.0000 
   H  48    5.8808     4.3417     5.1262     1.6200     3.2400     0.0000 
   H  49    5.7217     5.8839     6.6546     3.2400     1.6200     2.8059 
   H  50   12.1986     2.2064     1.6889     7.9536     8.7550     6.3492 
   H  51   11.4393     1.6889     1.4515     7.2260     7.9604     5.6128 
   H  52    1.6441     9.4129    10.1634     3.5592     4.4390     5.1782 
   H  53    3.4343     9.5194    10.3101     4.7529     2.4152     5.5789 
   H  54   11.9965     1.8217     1.0254     7.6498     8.9274     6.1302 
   H  55   12.8703     2.6727     1.8778     8.5255     9.7539     7.0000 
   H  56   12.8288     2.6421     1.9301     8.5286     9.5099     6.9511 
   H  57    8.5593     9.3962    10.0248     7.7763     5.1844     7.4325 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    7.3282     0.0000 
   H  51    6.5313     0.7971     0.0000 
   H  52    5.8182    11.5045    10.7834     0.0000 
   H  53    3.7904    11.1028    10.3059     4.5801     0.0000 
   H  54    7.6654     1.5201     1.7880    11.1185    11.3338     0.0000 
   H  55    8.4530     1.6309     2.2128    11.9949    12.1533     0.8769 
   H  56    8.1252     0.8924     1.6343    12.0537    11.8806     1.2400 
   H  57    4.6530    10.0002     9.2960     9.3900     5.2000    10.8986 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57   11.4975    10.8918     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3931185724
   O   3   -0.3931185724
   N   4   -0.3210421907
   C   5    0.0634858815
   C   6   -0.0265806137
   C   7   -0.0258697886
   C   8    0.0643586284
   C   9    0.0643586284
   C  10   -0.0527611680
   C  11   -0.0490613023
   C  12   -0.0530476178
   C  13   -0.0472784983
   C  14   -0.0276794182
   C  15   -0.0530652589
   C  16   -0.0473393312
   C  17   -0.0533058787
   C  18   -0.0583151248
   C  19   -0.0583151248
   C  20   -0.0583158954
   C  21   -0.0583158954
   C  22   -0.0559109602
   C  23   -0.0652762791
   H  24    0.0287528276
   H  25    0.0287528276
   H  26    0.0313767320
   H  27    0.0313767320
   H  28    0.0576089893
   H  29    0.0576089893
   H  30    0.0576089893
   H  31    0.0576089893
   H  32    0.0265377621
   H  33    0.0265377621
   H  34    0.0268396600
   H  35    0.0268396600
   H  36    0.0265285669
   H  37    0.0265285669
   H  38    0.0313171245
   H  39    0.0313171245
   H  40    0.0265283463
   H  41    0.0265283463
   H  42    0.1188565341
   H  43    0.1188565341
   H  44    0.0265200490
   H  45    0.0265200490
   H  46    0.0620370903
   H  47    0.0620370903
   H  48    0.0620370873
   H  49    0.0620370873
   H  50    0.0262646413
   H  51    0.0262646413
   H  52    0.2094765079
   H  53    0.2094765079
   H  54    0.0229775121
   H  55    0.0229775121
   H  56    0.0229775121
   H  57    0.1453996612


BOND ANGLES
   9    2   52   C3   O3   HO    119.998
   8    3   53   C3   O3   HO    120.001
   5    4   42   C3   N3   HC    120.002
   5    4   43   C3   N3   HC    119.997
  42    4   43   HC   N3   HC    120.001
   4    5    6   N3   C3   C3    179.974
   4    5    8   N3   C3   C3     90.000
   4    5    9   N3   C3   C3     90.000
   6    5    8   C3   C3   C3     90.000
   6    5    9   C3   C3   C3     90.000
   8    5    9   C3   C3   C3    179.974
   5    6    7   C3   C3   C3    119.998
   5    6   24   C3   C3   HC    160.004
   5    6   25   C3   C3   HC     79.995
   7    6   24   C3   C3   HC     79.998
   7    6   25   C3   C3   HC    160.007
  24    6   25   HC   C3   HC     80.009
   6    7   13   C3   C3  Car    119.998
   6    7   26   C3   C3   HC     79.998
   6    7   27   C3   C3   HC    159.998
  13    7   26  Car   C3   HC    160.004
  13    7   27  Car   C3   HC     80.004
  26    7   27   HC   C3   HC     80.000
   3    8    5   O3   C3   C3    120.001
   3    8   30   O3   C3   HC     80.004
   3    8   31   O3   C3   HC    160.002
   5    8   30   C3   C3   HC    159.996
   5    8   31   C3   C3   HC     79.997
  30    8   31   HC   C3   HC     79.999
   2    9    5   O3   C3   C3    119.998
   2    9   28   O3   C3   HC     79.995
   2    9   29   O3   C3   HC    159.998
   5    9   28   C3   C3   HC    160.007
   5    9   29   C3   C3   HC     80.004
  28    9   29   HC   C3   HC     80.003
  11   10   12   C3   C3   C3    120.001
  11   10   32   C3   C3   HC    159.996
  11   10   33   C3   C3   HC     79.997
  12   10   32   C3   C3   HC     80.004
  12   10   33   C3   C3   HC    160.002
  32   10   33   HC   C3   HC     79.999
  10   11   14   C3   C3   C3    120.001
  10   11   34   C3   C3   HC    160.007
  10   11   35   C3   C3   HC     80.006
  14   11   34   C3   C3   HC     79.992
  14   11   35   C3   C3   HC    159.993
  34   11   35   HC   C3   HC     80.001
  10   12   15   C3   C3   C3    120.001
  10   12   36   C3   C3   HC     80.001
  10   12   37   C3   C3   HC    159.993
  15   12   36   C3   C3   HC    159.999
  15   12   37   C3   C3   HC     80.006
  36   12   37   HC   C3   HC     79.993
   7   13   18   C3  Car  Car    120.001
   7   13   19   C3  Car  Car    119.998
  18   13   19  Car  Car  Car    120.001
  11   14   16   C3   C3  Car    120.001
  11   14   38   C3   C3   HC     80.004
  11   14   39   C3   C3   HC    160.002
  16   14   38  Car   C3   HC    159.996
  16   14   39  Car   C3   HC     79.997
  38   14   39   HC   C3   HC     79.999
  12   15   17   C3   C3   C3    120.001
  12   15   40   C3   C3   HC    160.004
  12   15   41   C3   C3   HC     79.997
  17   15   40   C3   C3   HC     79.995
  17   15   41   C3   C3   HC    160.002
  40   15   41   HC   C3   HC     80.007
  14   16   20   C3  Car  Car    120.001
  14   16   21   C3  Car  Car    119.998
  20   16   21  Car  Car  Car    120.001
  15   17   22   C3   C3   C3    120.001
  15   17   44   C3   C3   HC     80.001
  15   17   45   C3   C3   HC    159.993
  22   17   44   C3   C3   HC    159.999
  22   17   45   C3   C3   HC     80.006
  44   17   45   HC   C3   HC     79.993
  13   18   20  Car  Car  Car    120.001
  13   18   46  Car  Car   HC    119.998
  20   18   46  Car  Car   HC    120.002
  13   19   21  Car  Car  Car    119.998
  13   19   47  Car  Car   HC    120.000
  21   19   47  Car  Car   HC    120.002
  16   20   18  Car  Car  Car    120.001
  16   20   48  Car  Car   HC    119.998
  18   20   48  Car  Car   HC    120.002
  16   21   19  Car  Car  Car    119.998
  16   21   49  Car  Car   HC    120.000
  19   21   49  Car  Car   HC    120.002
  17   22   23   C3   C3   C3    119.998
  17   22   50   C3   C3   HC    160.004
  17   22   51   C3   C3   HC     79.995
  23   22   50   C3   C3   HC     79.998
  23   22   51   C3   C3   HC    160.007
  50   22   51   HC   C3   HC     80.009
  22   23   54   C3   C3   HC     89.999
  22   23   55   C3   C3   HC    179.974
  22   23   56   C3   C3   HC     89.996
  54   23   55   HC   C3   HC     90.005
  54   23   56   HC   C3   HC    179.974
  55   23   56   HC   C3   HC     90.000


TORSION ANGLES
  52    2    9    5    179.974
  52    2    9   28      0.026
  52    2    9   29      0.026
  53    3    8    5    179.974
  53    3    8   30      0.026
  53    3    8   31      0.026
  42    4    5    6    180.000
  42    4    5    8      0.026
  42    4    5    9    179.974
  43    4    5    6    180.000
  43    4    5    8    179.974
  43    4    5    9      0.026
   4    5    6    7    180.000
   4    5    6   24    180.000
   4    5    6   25    180.000
   8    5    6    7    179.974
   8    5    6   24      0.026
   8    5    6   25      0.026
   9    5    6    7      0.026
   9    5    6   24    179.974
   9    5    6   25    179.974
   4    5    8    3    179.974
   4    5    8   30      0.026
   4    5    8   31      0.026
   6    5    8    3      0.026
   6    5    8   30    179.974
   6    5    8   31    179.974
   9    5    8    3    180.000
   9    5    8   30    180.000
   9    5    8   31    180.000
   4    5    9    2      0.026
   4    5    9   28    179.974
   4    5    9   29    179.974
   6    5    9    2    179.974
   6    5    9   28      0.026
   6    5    9   29      0.026
   8    5    9    2    180.000
   8    5    9   28    180.000
   8    5    9   29    180.000
   5    6    7   13    179.974
   5    6    7   26      0.026
   5    6    7   27      0.026
  24    6    7   13      0.026
  24    6    7   26    179.974
  24    6    7   27    179.974
  25    6    7   13      0.026
  25    6    7   26    179.974
  25    6    7   27    179.974
   6    7   13   18    179.974
   6    7   13   19      0.026
  26    7   13   18      0.026
  26    7   13   19    179.974
  27    7   13   18      0.026
  27    7   13   19    179.974
  12   10   11   14    179.974
  12   10   11   34      0.026
  12   10   11   35      0.026
  32   10   11   14      0.026
  32   10   11   34    179.974
  32   10   11   35    179.974
  33   10   11   14      0.026
  33   10   11   34    179.974
  33   10   11   35    179.974
  11   10   12   15    179.974
  11   10   12   36      0.026
  11   10   12   37      0.026
  32   10   12   15      0.026
  32   10   12   36    179.974
  32   10   12   37    179.974
  33   10   12   15      0.026
  33   10   12   36    179.974
  33   10   12   37    179.974
  10   11   14   16    179.974
  10   11   14   38      0.026
  10   11   14   39      0.026
  34   11   14   16      0.026
  34   11   14   38    179.974
  34   11   14   39    179.974
  35   11   14   16      0.026
  35   11   14   38    179.974
  35   11   14   39    179.974
  10   12   15   17    179.974
  10   12   15   40      0.026
  10   12   15   41      0.026
  36   12   15   17      0.026
  36   12   15   40    179.974
  36   12   15   41    179.974
  37   12   15   17      0.026
  37   12   15   40    179.974
  37   12   15   41    179.974
   7   13   18   20    179.974
   7   13   18   46      0.026
  19   13   18   20      0.026
  19   13   18   46    179.974
   7   13   19   21    179.974
   7   13   19   47      0.026
  18   13   19   21      0.026
  18   13   19   47    179.974
  11   14   16   20      0.026
  11   14   16   21    179.974
  38   14   16   20    179.974
  38   14   16   21      0.026
  39   14   16   20    179.974
  39   14   16   21      0.026
  12   15   17   22    179.974
  12   15   17   44      0.026
  12   15   17   45      0.026
  40   15   17   22      0.026
  40   15   17   44    179.974
  40   15   17   45    179.974
  41   15   17   22      0.026
  41   15   17   44    179.974
  41   15   17   45    179.974
  14   16   20   18    179.974
  14   16   20   48      0.026
  21   16   20   18      0.026
  21   16   20   48    179.974
  14   16   21   19    179.974
  14   16   21   49      0.026
  20   16   21   19      0.026
  20   16   21   49    179.974
  15   17   22   23    179.974
  15   17   22   50      0.026
  15   17   22   51      0.026
  44   17   22   23      0.026
  44   17   22   50    179.974
  44   17   22   51    179.974
  45   17   22   23      0.026
  45   17   22   50    179.974
  45   17   22   51    179.974
  13   18   20   16      0.026
  13   18   20   48    179.974
  46   18   20   16    179.974
  46   18   20   48      0.026
  13   19   21   16      0.026
  13   19   21   49    179.974
  47   19   21   16    179.974
  47   19   21   49      0.026
  17   22   23   54      0.026
  17   22   23   55    179.974
  17   22   23   56    179.974
  50   22   23   54    179.974
  50   22   23   55      0.026
  50   22   23   56      0.026
  51   22   23   54    179.974
  51   22   23   55      0.026
  51   22   23   56      0.026