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2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol ID: AN-3555
CAS:162359-55-9
Supplier:AN PharmaTech Co Ltd

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SMILES:OCC(N)(CCc1ccc(CCCCCCCC)cc1)CO	107970
FORMULA: C19H33NO2
MASS: 307.4708
EXACT MASS: 307.2511293
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    2.3942     1.5060     0.0000 
   C   4    1.7320     1.7320     1.0000     0.0000 
   C   5    1.5060     2.3942     2.0000     1.0000     0.0000 
   C   6    2.4495     2.4495     2.6457     1.7320     1.0000     0.0000 
   C   7    1.0000     2.6457     1.4142     1.0000     1.4142     2.3942 
   C   8    2.6457     1.0000     1.4142     1.0000     1.4142     1.5060 
   C   9    6.9334     7.8694     8.1853     7.2111     6.2450     5.5678 
   C  10    6.0666     6.8699     7.2111     6.2450     5.2915     4.5826 
   C  11    7.7977     8.4378     8.8882     7.9373     7.0000     6.2450 
   C  12    2.8754     3.4252     3.6055     2.6457     1.7320     1.0000 
   C  13    5.2031     6.3975     6.5574     5.5678     4.5826     4.0000 
   C  14    8.6644     9.4302     9.8489     8.8882     7.9373     7.2111 
   C  15    4.3363     5.4033     5.5678     4.5826     3.6055     3.0000 
   C  16    9.5291    10.0596    10.5830     9.6437     8.7178     7.9373 
   C  17    3.8730     3.8730     4.3589     3.4641     2.6457     1.7320 
   C  18    2.6084     4.1468     4.0000     3.0000     2.0000     1.7320 
   C  19    4.5020     4.8715     5.2915     4.3589     3.4641     2.6457 
   C  20    3.4745     5.0920     5.0000     4.0000     3.0000     2.6457 
   C  21   10.3958    11.0421    11.5326    10.5830     9.6437     8.8882 
   C  22   11.2607    11.7130    12.2882    11.3578    10.4403     9.6437 
   H  23    1.4738     2.9878     2.5913     1.5967     0.6200     1.0813 
   H  24    0.8898     2.7470     1.9884     1.0812     0.6200     1.5968 
   H  25    2.5786     1.8326     2.1997     1.4156     1.0813     0.6200 
   H  26    3.0676     2.4738     2.9967     2.1829     1.5968     0.6200 
   H  27    1.0812     3.1512     1.7679     1.5967     1.9934     2.9877 
   H  28    1.5967     2.4060     0.9737     1.0813     1.8413     2.7471 
   H  29    3.1512     1.0812     1.9934     1.5967     1.7679     1.4739 
   H  30    2.4059     1.5968     1.8413     1.0812     0.9736     0.8898 
   H  31    7.3643     8.4486     8.7162     7.7334     6.7558     6.1177 
   H  32    6.5718     7.7675     7.9716     6.9829     5.9981     5.3983 
   H  33    5.7076     6.2991     6.7054     5.7557     4.8263     4.0630 
   H  34    6.4993     7.0244     7.4838     6.5415     5.6193     4.8385 
   H  35    7.4294     7.8929     8.4013     7.4664     6.5507     5.7557 
   H  36    8.2232     8.6442     9.1863     8.2566     7.3455     6.5415 
   H  37    5.6438     6.9999     7.1127     6.1176     5.1245     4.5875 
   H  38    4.8548     6.3809     6.3974     5.3983     4.3997     3.9399 
   H  39    9.0892     9.9880    10.3611     9.3908     8.4274     7.7334 
   H  40    8.2950     9.2711     9.6003     8.6244     7.6548     6.9829 
   H  41    2.3796     2.0848     0.6201     1.4158     2.3716     3.1408 
   H  42    2.9806     1.0605     0.6200     1.4158     2.3716     2.8292 
   H  43    9.1551     9.5350    10.1095     9.1851     8.2784     7.4664 
   H  44    9.9500    10.3007    10.8981     9.9776     9.0740     8.2567 
   H  45    4.1872     3.6382     4.3318     3.5192     2.8292     1.8397 
   H  46    2.0626     4.0981     3.7289     2.7431     1.7733     1.8397 
   H  47    5.1055     5.2328     5.7745     4.8708     4.0130     3.1408 
   H  48    3.5761     5.5624     5.3371     4.3433     3.3533     3.1408 
   H  49   10.8164    11.5819    12.0305    11.0710    10.1194     9.3908 
   H  50   10.0213    10.8431    11.2599    10.2956     9.3389     8.6244 
   H  51    0.6200     4.0130     2.8242     2.2901     2.1242     3.0526 
   H  52    4.0130     0.6200     2.1242     2.2901     2.8242     2.6778 
   H  53   10.9753    11.2752    11.9046    10.9906    10.0930     9.2665 
   H  54   11.8077    12.1518    12.7736    11.8551    10.9510    10.1333 
   H  55   11.5723    12.1668    12.6905    11.7462    10.8121    10.0449 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    7.5142     7.0382     0.0000 
   C  10    6.5927     6.0445     1.0000     0.0000 
   C  11    8.3184     7.6684     1.0001     1.7321     0.0000 
   C  12    3.1196     2.5036     4.5826     3.6055     5.2915     0.0000 
   C  13    5.8079     5.5016     1.7320     1.0000     2.6458     3.0000 
   C  14    9.2302     8.6489     1.7321     2.6458     1.0000     6.2450 
   C  15    4.8715     4.5020     2.6457     1.7320     3.4641     2.0000 
   C  16   10.0463     9.3312     2.6458     3.4641     1.7320     7.0000 
   C  17    4.0576     3.0880     4.0000     3.0000     4.5826     1.0000 
   C  18    3.1623     3.1623     4.3589     3.4641     5.1962     1.0000 
   C  19    4.8439     4.0664     3.0000     2.0000     3.6056     1.7320 
   C  20    4.1231     4.1231     3.4641     2.6457     4.3589     1.7320 
   C  21   10.9512    10.2991     3.4641     4.3589     2.6457     7.9373 
   C  22   11.7754    11.0154     4.3589     5.1962     3.4641     8.7178 
   H  23    1.7679     1.9934     5.7557     4.8263     6.5508     1.4156 
   H  24    0.9736     1.8413     6.5415     5.6193     7.3456     2.1829 
   H  25    2.2716     0.9207     6.1176     5.1245     6.7558     1.5967 
   H  26    2.9527     1.6769     5.3983     4.3997     5.9981     1.0812 
   H  27    0.6200     2.5913     7.9372     7.0410     8.7723     3.6538 
   H  28    0.6200     1.9885     8.0504     7.1125     8.8298     3.5732 
   H  29    2.5913     0.6200     6.7896     5.7899     7.3584     2.3976 
   H  30    1.9884     0.6200     6.4443     5.4544     7.0974     1.8896 
   H  31    7.9904     7.6004     0.6200     1.5967     1.0813     5.1245 
   H  32    7.2114     6.8934     0.6200     1.0812     1.5969     4.3997 
   H  33    6.1657     5.4990     1.5967     0.6200     2.1829     3.1102 
   H  34    6.9625     6.2535     1.0812     0.6200     1.4155     3.8982 
   H  35    7.8973     7.1503     1.0813     1.4156     0.6200     4.8263 
   H  36    8.6942     7.9218     1.5968     2.1829     0.6199     5.6193 
   H  37    6.3034     6.0924     1.4156     1.0813     2.4060     3.5889 
   H  38    5.5365     5.4435     2.1829     1.5968     3.1513     2.9561 
   H  39    9.6932     9.1877     2.1829     3.1512     1.5967     6.7558 
   H  40    8.9082     8.4502     1.4155     2.4059     1.0812     5.9981 
   H  41    1.3894     2.0195     8.6142     7.6540     9.3512     4.0601 
   H  42    2.0194     1.3894     8.3955     7.4070     9.0479     3.8242 
   H  43    9.6290     8.8326     2.4059     3.1022     1.4155     6.5507 
   H  44   10.4261     9.6127     3.1513     3.8918     2.1829     7.3456 
   H  45    4.2335     2.9743     4.3433     3.3533     4.8212     1.4158 
   H  46    2.7296     3.0981     4.8708     4.0130     5.7415     1.4158 
   H  47    5.4095     4.4929     2.7431     1.7733     3.2069     2.2901 
   H  48    4.3348     4.5759     3.5192     2.8292     4.4727     2.2901 
   H  49   11.4049    10.8196     3.8917     4.8281     3.1512     8.4274 
   H  50   10.6164    10.0644     3.1021     4.0506     2.4059     7.6548 
   H  51    1.4158     3.2380     7.2432     6.4184     8.1407     3.4038 
   H  52    3.2380     1.4158     7.8756     6.8770     8.3797     3.5920 
   H  53   11.4488    10.6072     4.1517     4.9156     3.1995     8.3631 
   H  54   12.2995    11.4808     4.9340     5.7415     4.0130     9.2230 
   H  55   12.1250    11.4426     4.6403     5.5322     3.8121     9.1009 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    1.0000     4.3589     0.0000 
   C  16    4.3589     1.0000     5.1962     0.0000 
   C  17    2.6457     5.5678     1.7320     6.2450     0.0000 
   C  18    2.6457     6.0828     1.7320     6.9282     1.7320     0.0000 
   C  19    1.7320     4.5826     1.0000     5.2915     1.0000     2.0000 
   C  20    1.7320     5.1962     1.0000     6.0828     2.0000     1.0000 
   C  21    5.1962     1.7320     6.0828     1.0000     7.2111     7.8102 
   C  22    6.0828     2.6457     6.9282     1.7320     7.9373     8.6602 
   H  23    4.0630     7.4664     3.1102     8.2784     2.4059     1.4332 
   H  24    4.8385     8.2567     3.8982     9.0740     3.1512     2.1944 
   H  25    4.5875     7.7334     3.5889     8.4274     2.1828     2.3451 
   H  26    3.9399     6.9829     2.9561     7.6548     1.4155     2.0295 
   H  27    6.2147     9.6632     5.3102    10.5038     4.6156     3.5807 
   H  28    6.3586     9.7564     5.4046    10.5519     4.4636     3.7192 
   H  29    5.3363     8.3500     4.3475     8.9872     2.7920     3.2059 
   H  30    4.8895     8.0717     3.8895     8.7747     2.5327     2.5506 
   H  31    2.1829     1.4156     3.1512     2.4059     4.5875     4.8281 
   H  32    1.4155     2.1830     2.4059     3.1513     3.9399     4.0506 
   H  33    1.0813     3.1512     1.4156     3.8917     2.4267     3.1022 
   H  34    1.5968     2.4059     2.1829     3.1021     3.1671     3.8917 
   H  35    2.4059     1.5967     3.1022     2.1829     4.0630     4.8211 
   H  36    3.1512     1.0812     3.8917     1.4155     4.8385     5.6148 
   H  37    0.6200     3.1022     1.5967     4.0507     3.2657     3.1512 
   H  38    0.6200     3.8918     1.0812     4.8282     2.8113     2.4059 
   H  39    3.8917     0.6200     4.8281     1.0813     6.1177     6.5338 
   H  40    3.1021     0.6200     4.0506     1.5968     5.3983     5.7469 
   H  41    6.9530    10.2988     5.9770    11.0592     4.8708     4.3433 
   H  42    6.8179    10.0242     5.8193    10.7175     4.4726     4.3433 
   H  43    4.0507     1.0812     4.8211     0.6200     5.7557     6.5469 
   H  44    4.8282     1.5968     5.6149     0.6200     6.5416     7.3422 
   H  45    3.1408     5.8193     2.2901     6.4222     0.6201     2.2901 
   H  46    3.1408     6.6019     2.2901     7.4716     2.2901     0.6201 
   H  47    1.8397     4.2029     1.4158     4.8399     1.4158     2.6200 
   H  48    1.8397     5.2331     1.4158     6.1648     2.6200     1.4158 
   H  49    5.6148     2.1828     6.5338     1.5967     7.7334     8.2505 
   H  50    4.8210     1.4155     5.7469     1.0812     6.9829     7.4596 
   H  51    5.5127     8.9743     4.7034     9.8663     4.4036     3.0080 
   H  52    6.4883     9.3782     5.5106     9.9571     3.8854     4.4091 
   H  53    5.8449     2.5121     6.6400     1.5200     7.5460     8.3675 
   H  54    6.6486     3.2379     7.4716     2.2900     8.4157     9.2024 
   H  55    6.3723     2.9083     7.2581     2.1114     8.3563     8.9863 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    6.2450     6.9282     0.0000 
   C  22    7.0000     7.8102     1.0000     0.0000 
   H  23    3.1022     2.4267     9.1852    10.0076     0.0000 
   H  24    3.8917     3.1671     9.9776    10.8036     0.7971     0.0000 
   H  25    3.1512     3.2657     9.3908    10.1194     1.4516     1.6889 
   H  26    2.4059     2.8113     8.6244     9.3389     1.6889     2.2064 
   H  27    5.3598     4.4995    11.3910    12.2355     2.2581     1.4711 
   H  28    5.3052     4.6962    11.4701    12.2768     2.2963     1.5291 
   H  29    3.7909     4.1053     9.9672    10.6486     2.2582     2.2963 
   H  30    3.4919     3.5049     9.7352    10.4699     1.4712     1.5291 
   H  31    3.5889     3.8917     3.1022     4.0507     6.2450     7.0214 
   H  32    2.9561     3.1021     3.8918     4.8282     5.4746     6.2450 
   H  33    1.4332     2.4059     4.8281     5.6148     4.3994     5.1964 
   H  34    2.1944     3.1512     4.0506     4.8210     5.1964     5.9935 
   H  35    3.1102     4.0507     3.1512     3.8917     6.1314     6.9284 
   H  36    3.8982     4.8281     2.4059     3.1021     6.9284     7.7255 
   H  37    2.3451     2.1828     4.8211     5.7470     4.5826     5.3421 
   H  38    2.0295     1.4155     5.6149     6.5339     3.8383     4.5826 
   H  39    5.1245     5.6148     1.4156     2.4059     7.9373     8.7213 
   H  40    4.3997     4.8210     2.1829     3.1512     7.1561     7.9373 
   H  41    5.7745     5.3371    11.9969    12.7736     2.9108     2.2035 
   H  42    5.4428     5.3371    11.6827    12.4042     2.9880     2.4833 
   H  43    4.8263     5.7469     1.5967     2.1829     7.8634     8.6604 
   H  44    5.6193     6.5339     1.0812     1.4155     8.6605     9.4575 
   H  45    1.4158     2.6200     7.4070     8.0774     2.7170     3.3947 
   H  46    2.6200     1.4158     8.3334     9.2024     1.1541     1.7992 
   H  47    0.6201     2.2901     5.8142     6.5241     3.6871     4.4691 
   H  48    2.2901     0.6201     6.9559     7.8743     2.7467     3.4185 
   H  49    6.7558     7.3421     0.6200     1.0813     9.6437    10.4318 
   H  50    5.9981     6.5469     0.6200     1.5968     8.8571     9.6437 
   H  51    4.9659     3.7837    10.7057    11.5939     2.0380     1.5096 
   H  52    4.8814     5.3078    10.9488    11.5789     3.3815     3.2477 
   H  53    6.6344     7.5557     1.1766     0.6200     9.6838    10.4809 
   H  54    7.4970     8.3704     1.6199     0.6200    10.5329    11.3298 
   H  55    7.3996     8.1043     1.1766     0.6200    10.3583    11.1515 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.8905     3.5595     0.0000 
   H  28    2.4935     3.2455     0.7970     0.0000 
   H  29    0.8672     1.3997     3.1935     2.6081     0.0000 
   H  30    0.3587     1.1557     2.6080     2.1625     0.7971     0.0000 
   H  31    6.6798     5.9751     8.3894     8.5410     7.3709     7.0002 
   H  32    5.9751     5.2965     7.6015     7.7685     6.6962     6.2859 
   H  33    4.5826     3.8383     6.6429     6.6620     5.2179     4.9205 
   H  34    5.3421     4.5826     7.4395     7.4566     5.9445     5.6852 
   H  35    6.2450     5.4746     8.3740     8.3892     6.8168     6.5919 
   H  36    7.0213     6.2450     9.1708     9.1847     7.5723     7.3705 
   H  37    5.1826     4.5499     6.6801     6.8695     5.9436     5.4772 
   H  38    4.5499     3.9767     5.8980     6.1116     5.3476     4.8239 
   H  39    8.2693     7.5300    10.1064    10.2326     8.9069     8.6027 
   H  40    7.5300     6.8038     9.3156     9.4523     8.1903     7.8584 
   H  41    2.7513     3.5451     1.5162     0.7845     2.6094     2.3941 
   H  42    2.2922     3.0653     2.3870     1.5912     1.8466     1.9532 
   H  43    7.9372     7.1561    10.1055    10.1181     8.4683     8.2883 
   H  44    8.7213     7.9373    10.9024    10.9141     9.2382     9.0735 
   H  45    2.1355     1.3414     4.8225     4.5704     2.5713     2.4938 
   H  46    2.3981     2.2860     3.0846     3.3197     3.2609     2.5233 
   H  47    3.5955     2.8161     5.9400     5.8487     4.1551     3.9473 
   H  48    3.7574     3.3700     4.6413     4.9334     4.6137     3.9659 
   H  49    9.9067     9.1488    11.8278    11.9358    10.5041    10.2474 
   H  50    9.1488     8.3982    11.0352    11.1509     9.7634     9.4866 
   H  51    3.1985     3.6723     1.2045     1.9202     3.7599     3.0231 
   H  52    2.0654     2.5560     3.7599     3.0232     1.2045     1.9203 
   H  53    9.7218     8.9342    11.9271    11.9336    10.2192    10.0755 
   H  54   10.5934     9.8070    12.7703    12.7907    11.0953    10.9465 
   H  55   10.5385     9.7662    12.5669    12.6411    11.0959    10.8854 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    2.2063     1.6888     0.0000 
   H  34    1.6888     1.4515     0.7971     0.0000 
   H  35    1.4515     1.6889     1.7320     0.9350     0.0000 
   H  36    1.6888     2.2064     2.5291     1.7320     0.7971     0.0000 
   H  37    1.7321     0.9350     1.4516     1.6889     2.3122     2.9753 
   H  38    2.5292     1.7320     1.6889     2.2064     2.9753     3.6918 
   H  39    1.7320     2.5292     3.6917     2.9752     2.2063     1.6888 
   H  40    0.9350     1.7321     2.9752     2.3120     1.6888     1.4514 
   H  41    9.1274     8.3683     7.1703     7.9570     8.8822     9.6724 
   H  42    8.9468     8.2231     6.8730     7.6343     8.5357     9.3093 
   H  43    2.3121     2.9753     3.4641     2.6670     1.7320     0.9350 
   H  44    2.9753     3.6919     4.2612     3.4641     2.5292     1.7321 
   H  45    4.9496     4.3562     2.7467     3.4185     4.2619     5.0067 
   H  46    5.3074     4.5177     3.6871     4.4691     5.3920     6.1817 
   H  47    3.3572     2.8258     1.1541     1.7992     2.6630     3.4289 
   H  48    3.8654     3.0690     2.7170     3.3947     4.2428     4.9904 
   H  49    3.4641     4.2612     5.3282     4.5664     3.6917     2.9752 
   H  50    2.6670     3.4641     4.5664     3.8189     2.9752     2.3120 
   H  51    7.6395     6.8427     6.1018     6.8841     7.8055     8.5933 
   H  52    8.4699     7.8223     6.2859     6.9773     7.8139     8.5433 
   H  53    3.9245     4.6702     5.2851     4.4881     3.5532     2.7563 
   H  54    4.6496     5.4201     6.1338     5.3371     4.4026     3.6062 
   H  55    4.2641     5.0577     5.9907     5.2068     4.2935     3.5239 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    3.4641     4.2612     0.0000 
   H  40    2.6671     3.4641     0.7971     0.0000 
   H  41    7.4879     6.7490    10.7958    10.0254     0.0000 
   H  42    7.3935     6.7082    10.5558     9.8101     1.0739     0.0000 
   H  43    3.8190     4.5664     1.4515     1.6888    10.6006    10.2214 
   H  44    4.5665     5.3283     1.6889     2.2064    11.3928    11.0020 
   H  45    3.7574     3.3700     6.3937     5.7092     4.8861     4.3589 
   H  46    3.5955     2.8161     7.0292     6.2361     4.0000     4.1416 
   H  47    2.3981     2.2860     4.7740     4.0920     6.2816     5.8809 
   H  48    2.1355     1.3414     5.5966     4.7998     5.6200     5.7217 
   H  49    5.1962     5.9932     1.7320     2.5291    12.4816    12.1986 
   H  50    4.3991     5.1962     0.9350     1.7320    11.7041    11.4393 
   H  51    5.9083     5.1117     9.3710     8.5742     2.6909     3.4343 
   H  52    7.1016     6.5302     9.9522     9.2592     2.6938     1.6442 
   H  53    5.5631     6.3339     2.4200     3.0828    12.4050    11.9966 
   H  54    6.3323     7.1147     3.0231     3.7599    13.2702    12.8703 
   H  55    5.9897     6.7849     2.5475     3.3355    13.1610    12.8288 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    5.8977     6.6669     0.0000 
   H  46    7.1101     7.9028     2.8060     0.0000 
   H  47    4.3417     5.1263     1.6200     3.2401     0.0000 
   H  48    5.8840     6.6548     3.2401     1.6200     2.8060     0.0000 
   H  49    2.2063     1.6888     7.9536     8.7550     6.3492     7.3282 
   H  50    1.6888     1.4515     7.2260     7.9604     5.6128     6.5313 
   H  51    9.5194    10.3102     4.7529     2.4151     5.5789     3.7904 
   H  52    9.4129    10.1634     3.5591     4.4390     5.1781     5.8181 
   H  53    1.8217     1.0254     7.6498     8.9275     6.1302     7.6655 
   H  54    2.6726     1.8776     8.5255     9.7539     7.0000     8.4530 
   H  55    2.6420     1.9300     8.5286     9.5099     6.9511     8.1252 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51   11.1027    10.3058     0.0000 
   H  52   11.5044    10.7833     4.5801     0.0000 
   H  53    1.5201     1.7880    11.3339    11.1185     0.0000 
   H  54    1.6309     2.2128    12.1532    11.9948     0.8768     0.0000 
   H  55    0.8924     1.6343    11.8806    12.0536     1.2399     0.8768 

              H  55
              -----------
   H  55    0.0000 



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


BOND ANGLES
   7    1   51   C3   O3   HO    120.001
   8    2   52   C3   O3   HO    120.001
   4    3   41   C3   N3   HC    119.997
   4    3   42   C3   N3   HC    120.002
  41    3   42   HC   N3   HC    120.001
   3    4    5   N3   C3   C3    179.974
   3    4    7   N3   C3   C3     90.000
   3    4    8   N3   C3   C3     90.000
   5    4    7   C3   C3   C3     90.000
   5    4    8   C3   C3   C3     90.000
   7    4    8   C3   C3   C3    179.974
   4    5    6   C3   C3   C3    120.001
   4    5   23   C3   C3   HC    159.996
   4    5   24   C3   C3   HC     79.997
   6    5   23   C3   C3   HC     80.004
   6    5   24   C3   C3   HC    160.002
  23    5   24   HC   C3   HC     79.999
   5    6   12   C3   C3  Car    120.001
   5    6   25   C3   C3   HC     80.004
   5    6   26   C3   C3   HC    160.002
  12    6   25  Car   C3   HC    159.996
  12    6   26  Car   C3   HC     79.997
  25    6   26   HC   C3   HC     79.999
   1    7    4   O3   C3   C3    120.001
   1    7   27   O3   C3   HC     79.995
   1    7   28   O3   C3   HC    159.993
   4    7   27   C3   C3   HC    160.004
   4    7   28   C3   C3   HC     80.006
  27    7   28   HC   C3   HC     79.998
   2    8    4   O3   C3   C3    120.001
   2    8   29   O3   C3   HC     79.995
   2    8   30   O3   C3   HC    160.002
   4    8   29   C3   C3   HC    160.004
   4    8   30   C3   C3   HC     79.997
  29    8   30   HC   C3   HC     80.007
  10    9   11   C3   C3   C3    119.998
  10    9   31   C3   C3   HC    160.004
  10    9   32   C3   C3   HC     79.997
  11    9   31   C3   C3   HC     79.998
  11    9   32   C3   C3   HC    160.005
  31    9   32   HC   C3   HC     80.007
   9   10   13   C3   C3   C3    120.001
   9   10   33   C3   C3   HC    159.996
   9   10   34   C3   C3   HC     79.997
  13   10   33   C3   C3   HC     80.004
  13   10   34   C3   C3   HC    160.002
  33   10   34   HC   C3   HC     79.999
   9   11   14   C3   C3   C3    119.998
   9   11   35   C3   C3   HC     79.998
   9   11   36   C3   C3   HC    160.007
  14   11   35   C3   C3   HC    160.004
  14   11   36   C3   C3   HC     79.995
  35   11   36   HC   C3   HC     80.009
   6   12   17   C3  Car  Car    120.001
   6   12   18   C3  Car  Car    120.001
  17   12   18  Car  Car  Car    119.999
  10   13   15   C3   C3  Car    120.001
  10   13   37   C3   C3   HC     80.004
  10   13   38   C3   C3   HC    160.002
  15   13   37  Car   C3   HC    159.996
  15   13   38  Car   C3   HC     79.997
  37   13   38   HC   C3   HC     79.999
  11   14   16   C3   C3   C3    120.001
  11   14   39   C3   C3   HC    159.996
  11   14   40   C3   C3   HC     79.997
  16   14   39   C3   C3   HC     80.004
  16   14   40   C3   C3   HC    160.002
  39   14   40   HC   C3   HC     79.999
  13   15   19   C3  Car  Car    120.001
  13   15   20   C3  Car  Car    120.001
  19   15   20  Car  Car  Car    119.999
  14   16   21   C3   C3   C3    120.001
  14   16   43   C3   C3   HC     79.995
  14   16   44   C3   C3   HC    160.002
  21   16   43   C3   C3   HC    160.004
  21   16   44   C3   C3   HC     79.997
  43   16   44   HC   C3   HC     80.007
  12   17   19  Car  Car  Car    120.001
  12   17   45  Car  Car   HC    120.002
  19   17   45  Car  Car   HC    119.997
  12   18   20  Car  Car  Car    120.001
  12   18   46  Car  Car   HC    120.002
  20   18   46  Car  Car   HC    119.997
  15   19   17  Car  Car  Car    120.001
  15   19   47  Car  Car   HC    120.002
  17   19   47  Car  Car   HC    119.997
  15   20   18  Car  Car  Car    120.001
  15   20   48  Car  Car   HC    120.002
  18   20   48  Car  Car   HC    119.997
  16   21   22   C3   C3   C3    120.001
  16   21   49   C3   C3   HC    159.996
  16   21   50   C3   C3   HC     79.997
  22   21   49   C3   C3   HC     80.004
  22   21   50   C3   C3   HC    160.002
  49   21   50   HC   C3   HC     79.999
  21   22   53   C3   C3   HC     90.001
  21   22   54   C3   C3   HC    179.974
  21   22   55   C3   C3   HC     89.999
  53   22   54   HC   C3   HC     90.000
  53   22   55   HC   C3   HC    179.974
  54   22   55   HC   C3   HC     90.000


TORSION ANGLES
  51    1    7    4    179.974
  51    1    7   27      0.026
  51    1    7   28      0.026
  52    2    8    4    179.974
  52    2    8   29      0.026
  52    2    8   30      0.026
  41    3    4    5    180.000
  41    3    4    7      0.026
  41    3    4    8    179.974
  42    3    4    5    180.000
  42    3    4    7    179.974
  42    3    4    8      0.026
   3    4    5    6    180.000
   3    4    5   23    180.000
   3    4    5   24    180.000
   7    4    5    6    179.974
   7    4    5   23      0.026
   7    4    5   24      0.026
   8    4    5    6      0.026
   8    4    5   23    179.974
   8    4    5   24    179.974
   3    4    7    1    179.974
   3    4    7   27      0.026
   3    4    7   28      0.026
   5    4    7    1      0.026
   5    4    7   27    179.974
   5    4    7   28    179.974
   8    4    7    1    180.000
   8    4    7   27    180.000
   8    4    7   28    180.000
   3    4    8    2      0.026
   3    4    8   29    179.974
   3    4    8   30    179.974
   5    4    8    2    179.974
   5    4    8   29      0.026
   5    4    8   30      0.026
   7    4    8    2    180.000
   7    4    8   29    180.000
   7    4    8   30    180.000
   4    5    6   12    179.974
   4    5    6   25      0.026
   4    5    6   26      0.026
  23    5    6   12      0.026
  23    5    6   25    179.974
  23    5    6   26    179.974
  24    5    6   12      0.026
  24    5    6   25    179.974
  24    5    6   26    179.974
   5    6   12   17    179.974
   5    6   12   18      0.026
  25    6   12   17      0.026
  25    6   12   18    179.974
  26    6   12   17      0.026
  26    6   12   18    179.974
  11    9   10   13    179.974
  11    9   10   33      0.026
  11    9   10   34      0.026
  31    9   10   13      0.026
  31    9   10   33    179.974
  31    9   10   34    179.974
  32    9   10   13      0.026
  32    9   10   33    179.974
  32    9   10   34    179.974
  10    9   11   14    179.974
  10    9   11   35      0.026
  10    9   11   36      0.026
  31    9   11   14      0.026
  31    9   11   35    179.974
  31    9   11   36    179.974
  32    9   11   14      0.026
  32    9   11   35    179.974
  32    9   11   36    179.974
   9   10   13   15    179.974
   9   10   13   37      0.026
   9   10   13   38      0.026
  33   10   13   15      0.026
  33   10   13   37    179.974
  33   10   13   38    179.974
  34   10   13   15      0.026
  34   10   13   37    179.974
  34   10   13   38    179.974
   9   11   14   16    179.974
   9   11   14   39      0.026
   9   11   14   40      0.026
  35   11   14   16      0.026
  35   11   14   39    179.974
  35   11   14   40    179.974
  36   11   14   16      0.026
  36   11   14   39    179.974
  36   11   14   40    179.974
   6   12   17   19    179.974
   6   12   17   45      0.026
  18   12   17   19      0.026
  18   12   17   45    179.974
   6   12   18   20    179.974
   6   12   18   46      0.026
  17   12   18   20      0.026
  17   12   18   46    179.974
  10   13   15   19      0.026
  10   13   15   20    179.974
  37   13   15   19    179.974
  37   13   15   20      0.026
  38   13   15   19    179.974
  38   13   15   20      0.026
  11   14   16   21    179.974
  11   14   16   43      0.026
  11   14   16   44      0.026
  39   14   16   21      0.026
  39   14   16   43    179.974
  39   14   16   44    179.974
  40   14   16   21      0.026
  40   14   16   43    179.974
  40   14   16   44    179.974
  13   15   19   17    179.974
  13   15   19   47      0.026
  20   15   19   17      0.026
  20   15   19   47    179.974
  13   15   20   18    179.974
  13   15   20   48      0.026
  19   15   20   18      0.026
  19   15   20   48    179.974
  14   16   21   22    179.974
  14   16   21   49      0.026
  14   16   21   50      0.026
  43   16   21   22      0.026
  43   16   21   49    179.974
  43   16   21   50    179.974
  44   16   21   22      0.026
  44   16   21   49    179.974
  44   16   21   50    179.974
  12   17   19   15      0.026
  12   17   19   47    179.974
  45   17   19   15    179.974
  45   17   19   47      0.026
  12   18   20   15      0.026
  12   18   20   48    179.974
  46   18   20   15    179.974
  46   18   20   48      0.026
  16   21   22   53      0.026
  16   21   22   54    179.974
  16   21   22   55    179.974
  49   21   22   53    179.974
  49   21   22   54      0.026
  49   21   22   55      0.026
  50   21   22   53    179.974
  50   21   22   54      0.026
  50   21   22   55      0.026