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4-[4-(4-aminobenzoyl)oxy-3-methyl-butoxy]butyl 4-aminobenzoate
4-[4-(4-aminobenzoyl)oxy-3-methyl-butoxy]butyl 4-aminobenzoate ID: AN-31165
CAS:163578-99-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CCC(COC(=O)c1ccc(N)cc1)C)CCCCOC(=O)c1ccc(N)cc1	45357823
FORMULA: C23H30N2O5
MASS: 414.4947
EXACT MASS: 414.2154721
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    4.3589     8.6603     0.0000 
   O   4    5.2915     1.7320     9.6437     0.0000 
   O   5    5.2915     9.6437     1.7320    10.3923     0.0000 
   N   6    8.8882     4.5826    13.0767     4.5826    14.1775     0.0000 
   N   7    8.8882    13.0767     4.5826    14.1775     4.5826    17.3205 
   C   8    2.6457     1.7321     6.9282     3.0000     7.9373     6.2450 
   C   9    1.7320     2.6458     6.0828     3.6056     7.0000     7.2111 
   C  10    1.0000     3.4641     5.1962     4.5826     6.2450     7.9373 
   C  11    3.4641     1.0000     7.8103     2.0000     8.7178     5.5678 
   C  12    3.0000     2.0000     7.0000     3.6055     8.1854     6.0828 
   C  13    1.0000     5.1962     3.4641     6.2450     4.5826     9.6437 
   C  14    1.7320     6.0828     2.6458     7.0000     3.6056    10.5830 
   C  15    2.6458     6.9283     1.7320     7.9373     3.0000    11.3578 
   C  16    3.4641     7.8103     1.0000     8.7178     2.0000    12.2882 
   C  17    5.1962     1.0000     9.5394     1.0000    10.4403     4.0000 
   C  18    6.0828     1.7320    10.3923     1.7320    11.3578     3.0000 
   C  19    5.1962     9.5394     1.0000    10.4403     1.0000    14.0000 
   C  20    6.9282     2.6457    11.2694     2.0000    12.1655     2.6457 
   C  21    6.2450     2.0000    10.4403     2.6457    11.5326     2.6457 
   C  22    6.0828    10.3923     1.7320    11.3578     1.7320    14.7987 
   C  23    7.8102     3.4641    12.1244     3.0000    13.0767     1.7320 
   C  24    7.2111     3.0000    11.3578     3.4641    12.4900     1.7320 
   C  25    7.9373     3.6055    12.1655     3.6055    13.2288     1.0000 
   C  26    6.2450    10.4403     2.0000    11.5325     2.6457    14.7309 
   C  27    6.9282    11.2694     2.6457    12.1655     2.0000    15.7162 
   C  28    7.2111    11.3579     3.0000    12.4900     3.4641    15.5885 
   C  29    7.8102    12.1244     3.4641    13.0767     2.9999    16.5227 
   C  30    7.9373    12.1656     3.6056    13.2288     3.6055    16.4621 
   H  31    3.2380     1.2347     7.4716     2.7431     8.5255     5.6520 
   H  32    1.4156     3.1512     5.7470     3.8981     6.5508     7.7334 
   H  33    2.1829     2.4059     6.5339     3.1102     7.3456     6.9829 
   H  34    1.5967     3.1022     5.6148     4.3998     6.7558     7.4664 
   H  35    1.0812     3.8918     4.8210     5.1245     5.9981     8.2567 
   H  36    3.1022     1.5967     7.4597     2.1943     8.2784     6.1177 
   H  37    3.8917     1.0812     8.2506     1.4332     9.0740     5.3983 
   H  38    3.5505     1.4956     7.6141     3.1879     8.7777     5.4651 
   H  39    3.3533     2.3716     7.1151     4.0601     8.3955     6.0634 
   H  40    2.4825     2.5558     6.3870     4.0750     7.5974     6.7008 
   H  41    1.0813     4.8211     3.8917     5.9981     5.1245     9.1852 
   H  42    1.5968     5.6149     3.1021     6.7558     4.3997     9.9776 
   H  43    2.1829     6.5339     2.4059     7.3455     3.1102    11.0710 
   H  44    1.4155     5.7470     3.1512     6.5507     3.8982    10.2957 
   H  45    2.4059     6.5470     2.1829     7.6549     3.5889    10.9081 
   H  46    3.1512     7.3422     1.4155     8.4274     2.9560    11.7019 
   H  47    3.8917     8.2506     1.0813     9.0740     1.4332    12.7651 
   H  48    3.1021     7.4597     1.5968     8.2784     2.1944    11.9842 
   H  49    6.9559     2.8291    11.3139     1.7732    12.1303     3.1407 
   H  50    5.8142     1.7733     9.9421     2.8292    11.0835     3.1408 
   H  51    8.3333     4.0130    12.6651     3.3533    13.5796     1.8396 
   H  52    7.4070     3.3533    11.4562     4.0130    12.6532     1.8397 
   H  53    5.8141     9.9421     1.7732    11.0835     2.8291    14.1868 
   H  54    6.9559    11.3139     2.8292    12.1303     1.7732    15.8071 
   H  55    7.4071    11.4562     3.3533    12.6532     4.0130    15.6008 
   H  56    8.3333    12.6651     4.0130    13.5795     3.3532    17.0875 
   H  57    9.3512     5.0104    13.5796     4.8212    14.6426     0.6200 
   H  58    9.0479     4.8212    13.1622     5.0104    14.3215     0.6201 
   H  59    9.3512    13.5796     5.0104    14.6426     4.8212    17.8602 
   H  60    9.0479    13.1623     4.8212    14.3215     5.0104    17.3316 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8   11.3578     0.0000 
   C   9   10.5830     1.0000     0.0000 
   C  10    9.6437     1.7320     1.0000     0.0000 
   C  11   12.2883     1.0001     1.7321     2.6458     0.0000 
   C  12   11.2694     1.0000     1.7320     2.0000     1.7321     0.0000 
   C  13    7.9373     3.4641     2.6457     1.7320     4.3589     3.6055 
   C  14    7.2111     4.3589     3.4641     2.6457     5.1962     4.5826 
   C  15    6.2450     5.1962     4.3589     3.4641     6.0828     5.2915 
   C  16    5.5677     6.0828     5.1962     4.3589     6.9283     6.2450 
   C  17   14.0000     2.6458     3.4641     4.3589     1.7320     3.0000 
   C  18   14.7987     3.4641     4.3589     5.1962     2.6457     3.6056 
   C  19    4.0000     7.8102     6.9282     6.0828     8.6603     7.9373 
   C  20   15.7162     4.3589     5.1962     6.0828     3.4641     4.5826 
   C  21   14.7310     3.6056     4.5826     5.2915     3.0000     3.4641 
   C  22    3.0000     8.6602     7.8102     6.9282     9.5394     8.7178 
   C  23   16.5227     5.1962     6.0828     6.9282     4.3589     5.2915 
   C  24   15.5885     4.5826     5.5678     6.2450     4.0000     4.3589 
   C  25   16.4621     5.2915     6.2450     7.0000     4.5826     5.1962 
   C  26    2.6458     8.7178     7.9372     7.0000     9.6437     8.6602 
   C  27    2.6458     9.5394     8.6602     7.8102    10.3923     9.6437 
   C  28    1.7320     9.6437     8.8882     7.9373    10.5831     9.5394 
   C  29    1.7321    10.3923     9.5394     8.6602    11.2694    10.4403 
   C  30    1.0000    10.4403     9.6437     8.7178    11.3579    10.3923 
   H  31   11.8551     0.6200     1.6200     2.2901     0.8744     0.8743 
   H  32   10.2957     1.5967     0.6200     1.0813     2.1829     2.3451 
   H  33   11.0711     1.0812     0.6200     1.5968     1.4155     2.0295 
   H  34    9.9776     1.4156     1.0813     0.6200     2.4060     1.4332 
   H  35    9.1851     2.1829     1.5968     0.6200     3.1513     2.1944 
   H  36   11.9842     1.0813     1.4156     2.4059     0.6200     2.0295 
   H  37   12.7651     1.5968     2.1829     3.1512     0.6199     2.3451 
   H  38   11.8888     1.1766     2.1114     2.5558     1.5201     0.6200 
   H  39   11.2590     1.6199     2.2900     2.3716     2.2901     0.6200 
   H  40   10.6501     1.1766     1.5200     1.4956     2.1115     0.6200 
   H  41    8.2566     3.1022     2.4059     1.4156     4.0507     3.1102 
   H  42    7.4664     3.8917     3.1512     2.1829     4.8282     3.8982 
   H  43    6.9830     4.8281     3.8917     3.1512     5.6148     5.1245 
   H  44    7.7335     4.0506     3.1021     2.4059     4.8211     4.3997 
   H  45    6.5415     4.8211     4.0507     3.1022     5.7470     4.8263 
   H  46    5.7557     5.6148     4.8281     3.8917     6.5339     5.6193 
   H  47    5.3984     6.5338     5.6148     4.8281     7.3421     6.7558 
   H  48    6.1177     5.7469     4.8210     4.0506     6.5469     5.9981 
   H  49   15.8071     4.4726     5.2330     6.1647     3.5191     4.8212 
   H  50   14.1868     3.2069     4.2029     4.8399     2.7431     2.9435 
   H  51   17.0875     5.7415     6.6018     7.4716     4.8707     5.8808 
   H  52   15.6008     4.8212     5.8193     6.4222     4.3433     4.4726 
   H  53    3.1408     8.2282     7.4796     6.5241     9.1698     8.1292 
   H  54    3.1408     9.5919     8.6824     7.8743    10.4108     9.7593 
   H  55    1.8397     9.7593     9.0479     8.0774    10.7175     9.5919 
   H  56    1.8397    10.9336    10.0650     9.2024    11.7968    11.0075 
   H  57   17.8601     6.7056     7.6540     8.4157     5.9770     6.6018 
   H  58   17.3316     6.4222     7.4070     8.0774     5.8193     6.1648 
   H  59    0.6200    11.8551    11.0591    10.1333    12.7736    11.7968 
   H  60    0.6200    11.4562    10.7175     9.7593    12.4042    11.3139 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7321     1.0001     0.0000 
   C  16    2.6458     1.7321     1.0000     0.0000 
   C  17    6.0828     6.9282     7.8103     8.6603     0.0000 
   C  18    6.9282     7.8102     8.6603     9.5394     1.0000     0.0000 
   C  19    4.3589     3.4641     2.6457     1.7320    10.3923    11.2694 
   C  20    7.8102     8.6602     9.5394    10.3923     1.7320     1.0000 
   C  21    7.0000     7.9373     8.7178     9.6437     1.7320     1.0000 
   C  22    5.1962     4.3589     3.4641     2.6457    11.2694    12.1244 
   C  23    8.6602     9.5394    10.3923    11.2694     2.6457     1.7320 
   C  24    7.9373     8.8882     9.6437    10.5830     2.6457     1.7320 
   C  25    8.7178     9.6437    10.4403    11.3578     3.0000     2.0000 
   C  26    5.2915     4.5826     3.6055     2.9999    11.3578    12.1655 
   C  27    6.0828     5.1962     4.3589     3.4641    12.1244    13.0000 
   C  28    6.2450     5.5678     4.5826     4.0000    12.2883    13.0767 
   C  29    6.9282     6.0828     5.1961     4.3589    13.0000    13.8564 
   C  30    7.0000     6.2450     5.2915     4.5826    13.0767    13.8925 
   H  31    4.0130     4.9340     5.7415     6.6486     2.2146     2.9436 
   H  32    2.4059     3.1022     4.0507     4.8211     3.8917     4.8281 
   H  33    3.1512     3.8917     4.8282     5.6149     3.1021     4.0506 
   H  34    2.1828     3.1512     3.8917     4.8281     4.0507     4.8211 
   H  35    1.4155     2.4059     3.1021     4.0506     4.8282     5.6149 
   H  36    4.0507     4.8211     5.7470     6.5470     2.1829     3.1512 
   H  37    4.8281     5.6148     6.5339     7.3422     1.4155     2.4059 
   H  38    4.2047     5.1724     5.9015     6.8484     2.4825     3.0148 
   H  39    3.8242     4.8212     5.4428     6.4222     3.3533     3.8242 
   H  40    3.0148     4.0019     4.6842     5.6452     3.5505     4.2047 
   H  41    0.6200     1.5967     2.1829     3.1512     5.7470     6.5470 
   H  42    0.6200     1.0812     1.4155     2.4059     6.5339     7.3422 
   H  43    1.5967     0.6200     1.0813     1.4156     7.3421     8.2506 
   H  44    1.0812     0.6199     1.5968     2.1829     6.5469     7.4597 
   H  45    1.4156     1.0813     0.6200     1.5967     7.4597     8.2754 
   H  46    2.1829     1.5968     0.6199     1.0812     8.2506     9.0713 
   H  47    3.1512     2.1829     1.5967     0.6200     9.0712     9.9726 
   H  48    2.4059     1.4155     1.0812     0.6200     8.2754     9.1797 
   H  49    7.8742     8.6824     9.5919    10.4108     1.8396     1.4157 
   H  50    6.5241     7.4796     8.2283     9.1698     1.8397     1.4158 
   H  51    9.2024    10.0650    10.9336    11.7968     3.1407     2.2900 
   H  52    8.0774     9.0479     9.7593    10.7175     3.1408     2.2901 
   H  53    4.8399     4.2029     3.2069     2.7430    10.8731    11.6612 
   H  54    6.1648     5.2330     4.4726     3.5191    12.1402    13.0386 
   H  55    6.4222     5.8193     4.8212     4.3433    12.4042    13.1623 
   H  56    7.4716     6.6018     5.7414     4.8707    13.5286    14.3967 
   H  57   10.1333    11.0591    11.8552    12.7736     4.3433     3.3533 
   H  58    9.7593    10.7175    11.4562    12.4042     4.3433     3.3533 
   H  59    8.4158     7.6541     6.7055     5.9770    14.4922    15.3057 
   H  60    8.0774     7.4071     6.4221     5.8193    14.1019    14.8743 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   12.1244     0.0000 
   C  21   11.3578     1.7320     0.0000 
   C  22    1.0000    13.0000    12.1655     0.0000 
   C  23   13.0000     1.0000     2.0000    13.8564     0.0000 
   C  24   12.2882     2.0000     1.0000    13.0767     1.7320     0.0000 
   C  25   13.0767     1.7320     1.7320    13.8925     1.0000     1.0000 
   C  26    1.7320    13.0767    12.1244     1.0000    13.8924    13.0000 
   C  27    1.7320    13.8564    13.0767     1.0000    14.7309    14.0000 
   C  28    2.6458    14.0000    13.0001     1.7321    14.7987    13.8565 
   C  29    2.6457    14.7309    13.8925     1.7320    15.5884    14.7987 
   C  30    3.0000    14.7987    13.8565     2.0000    15.6205    14.7310 
   H  31    8.3704     3.8787     3.0074     9.2024     4.6695     3.9755 
   H  32    6.5470     5.6148     5.1245     7.4597     6.5338     6.1177 
   H  33    7.3422     4.8210     4.3997     8.2506     5.7469     5.3983 
   H  34    6.5338     5.7470     4.8263     7.3421     6.5470     5.7557 
   H  35    5.7469     6.5339     5.6193     6.5469     7.3422     6.5416 
   H  36    8.2754     3.8917     3.5889     9.1797     4.8281     4.5875 
   H  37    9.0713     3.1021     2.9560     9.9726     4.0506     3.9399 
   H  38    8.5469     4.0019     2.8442     9.3339     4.6842     3.7437 
   H  39    8.0774     4.8212     3.5192     8.8105     5.4428     4.3318 
   H  40    7.3294     5.1724     4.0841     8.1022     5.9015     4.9753 
   H  41    4.8281     7.4597     6.5508     5.6148     8.2754     7.4664 
   H  42    4.0506     8.2506     7.3456     4.8210     9.0713     8.2567 
   H  43    3.1022     9.0712     8.4274     4.0507     9.9726     9.3908 
   H  44    3.8917     8.2754     7.6548     4.8281     9.1797     8.6245 
   H  45    3.1512     9.1797     8.2784     3.8917    10.0051     9.1852 
   H  46    2.4059     9.9726     9.0740     3.1021    10.8013     9.9776 
   H  47    1.4156    10.8013    10.1194     2.4059    11.6975    11.0710 
   H  48    2.1829    10.0050     9.3390     3.1512    10.9035    10.2957 
   H  49   12.1402     0.6200     2.2900    13.0386     1.4158     2.6199 
   H  50   10.8731     2.2901     0.6201    11.6612     2.6200     1.4158 
   H  51   13.5286     1.4158     2.6199    14.3967     0.6200     2.2900 
   H  52   12.4042     2.6200     1.4158    13.1622     2.2901     0.6201 
   H  53    1.8396    12.5843    11.5916     1.4158    13.3837    12.4549 
   H  54    1.8397    13.8703    13.1623     1.4158    14.7650    14.1020 
   H  55    3.1408    14.1019    13.0386     2.2901    14.8743    13.8703 
   H  56    3.1407    15.2605    14.4528     2.2901    16.1284    15.3663 
   H  57   14.4922     2.8292     3.1407    15.3057     1.8397     2.2900 
   H  58   14.1019     3.1408     2.8292    14.8743     2.2901     1.8397 
   H  59    4.3433    16.2137    15.2606     3.3533    17.0330    16.1284 
   H  60    4.3433    15.8071    14.7650     3.3533    16.5905    15.6008 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   13.8564     0.0000 
   C  27   14.7987     1.7320     0.0000 
   C  28   14.7310     1.0001     2.0000     0.0000 
   C  29   15.6205     2.0000     1.0000     1.7321     0.0000 
   C  30   15.5885     1.7321     1.7321     1.0000     1.0001     0.0000 
   H  31    4.7100     9.2230    10.0957    10.1333    10.9336    10.9510 
   H  32    6.7558     7.6549     8.2754     8.6245     9.1797     9.3390 
   H  33    5.9981     8.4274     9.0713     9.3908     9.9726    10.1195 
   H  34    6.5508     7.3455     8.2505     8.2566     9.0712     9.0740 
   H  35    7.3456     6.5507     7.4596     7.4664     8.2753     8.2784 
   H  36    5.1245     9.3390    10.0051    10.2957    10.9035    11.0380 
   H  37    4.3997    10.1194    10.8013    11.0711    11.6976    11.8230 
   H  38    4.5762     9.2802    10.2565    10.1586    11.0576    11.0123 
   H  39    5.2330     8.6824     9.7593     9.5271    10.5178    10.4108 
   H  40    5.8161     8.0403     9.0317     8.9204     9.8234     9.7724 
   H  41    8.2784     5.6192     6.5338     6.5415     7.3421     7.3455 
   H  42    9.0740     4.8262     5.7469     5.7557     6.5469     6.5507 
   H  43   10.1194     4.3997     4.8211     5.3984     5.7469     5.9981 
   H  44    9.3390     5.1245     5.6148     6.1177     6.5338     6.7558 
   H  45   10.0076     3.8981     4.8281     4.8385     5.6148     5.6193 
   H  46   10.8036     3.1102     4.0506     4.0631     4.8210     4.8263 
   H  47   11.8230     2.9561     3.1022     3.9400     4.0507     4.3998 
   H  48   11.0379     3.5888     3.8917     4.5875     4.8281     5.1245 
   H  49    2.2900    13.1622    13.8702    14.1019    14.7649    14.8743 
   H  50    2.2901    11.5915    12.5843    12.4549    13.3837    13.3231 
   H  51    1.4157    14.4528    15.2605    15.3663    16.1283    16.1785 
   H  52    1.4158    13.0386    14.1019    13.8703    14.8743    14.7650 
   H  53   13.3231     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  54   14.8743     2.2900     0.6200     2.6200     1.4157     2.2901 
   H  55   14.7650     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  56   16.1785     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  57    1.4158    15.2605    16.2137    16.1284    17.0330    16.9925 
   H  58    1.4158    14.7649    15.8071    15.6008    16.5905    16.4926 
   H  59   16.9925     3.1408     2.8292     2.2901     1.8397     1.4158 
   H  60   16.4926     2.8292     3.1408     1.8396     2.2901     1.4157 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2128     0.0000 
   H  33    1.6309     0.7971     0.0000 
   H  34    1.8777     1.4516     1.6889     0.0000 
   H  35    2.6726     1.6889     2.2064     0.7971     0.0000 
   H  36    1.2868     1.7320     0.9350     2.3122     2.9753     0.0000 
   H  37    1.4767     2.5291     1.7320     2.9753     3.6918     0.7971 
   H  38    0.6949     2.7298     2.2545     2.0228     2.8003     1.9808 
   H  39    1.4157     2.8867     2.6367     1.7577     2.4188     2.6367 
   H  40    1.3470     2.0775     1.9808     0.8859     1.5993     2.2546 
   H  41    3.6063     2.3122     2.9753     1.7320     0.9350     3.8190 
   H  42    4.4027     2.9753     3.6918     2.5291     1.7320     4.5664 
   H  43    5.4201     3.4641     4.2612     3.6917     2.9752     5.1962 
   H  44    4.6496     2.6671     3.4641     2.9752     2.3120     4.3991 
   H  45    5.3371     3.8190     4.5664     3.4641     2.6670     5.4611 
   H  46    6.1338     4.5664     5.3283     4.2611     3.4641     6.2332 
   H  47    7.1146     5.1962     5.9932     5.3282     4.5664     6.9282 
   H  48    6.3323     4.3991     5.1962     4.5664     3.8189     6.1311 
   H  49    4.0538     5.5965     4.7998     5.8840     6.6547     3.8653 
   H  50    2.5910     4.7740     4.0920     4.3418     5.1263     3.3572 
   H  51    5.2330     7.0291     6.2361     7.1101     7.9028     5.3074 
   H  52    4.2029     6.3937     5.7092     5.8977     6.6669     4.9496 
   H  53    8.7178     7.2294     7.9895     6.8409     6.0506     8.8895 
   H  54   10.1643     8.2630     9.0600     8.3466     7.5657     9.9949 
   H  55   10.2247     8.8224     9.5729     8.3563     7.5764    10.4621 
   H  56   11.4829     9.6875    10.4829     9.6277     8.8336    11.4161 
   H  57    6.1257     8.1562     7.3908     7.9648     8.7590     6.5026 
   H  58    5.8142     7.9536     7.2260     7.5765     8.3563     6.3937 
   H  59   12.3636    10.7510    11.5328    10.4861     9.6911    12.4524 
   H  60   11.9333    10.4621    11.2259    10.0602     9.2748    12.1274 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.0774     0.0000 
   H  39    2.8866     0.8768     0.0000 
   H  40    2.7298     1.2399     0.8768     0.0000 
   H  41    4.5664     3.7228     3.2725     2.5014     0.0000 
   H  42    5.3283     4.5133     4.0288     3.2849     0.7971     0.0000 
   H  43    5.9932     5.7016     5.3939     4.5587     2.2063     1.6888 
   H  44    5.1962     4.9615     4.7107     3.8558     1.6888     1.4514 
   H  45    6.2332     5.4430     4.9324     4.2105     1.7320     0.9350 
   H  46    7.0108     6.2368     5.7107     5.0024     2.5291     1.7320 
   H  47    7.7253     7.3509     6.9624     6.1656     3.6917     2.9752 
   H  48    6.9282     6.5866     6.2298     5.4165     2.9752     2.3120 
   H  49    3.0690     4.2731     5.1242     5.3849     7.5657     8.3466 
   H  50    2.8258     2.3279     2.9435     3.5606     6.0507     6.8410 
   H  51    4.5177     5.2782     6.0492     6.4867     8.8336     9.6278 
   H  52    4.3562     3.8755     4.3589     5.0752     7.5765     8.3563 
   H  53    9.6619     8.7488     8.1292     7.5097     5.1262     4.3417 
   H  54   10.7918    10.3654     9.9125     9.1552     6.6547     5.8839 
   H  55   11.2259    10.2079     9.5394     8.9765     6.6668     5.8977 
   H  56   12.2119    11.6233    11.0983    10.3922     7.9027     7.1100 
   H  57    5.7571     5.9822     6.6131     7.2216     9.6911    10.4862 
   H  58    5.7092     5.5563     6.0827     6.7753     9.2748    10.0602 
   H  59   13.2381    12.4167    11.8031    11.1769     8.7589     7.9648 
   H  60   12.8997    11.9310    11.2694    10.6971     8.3563     7.5764 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    1.4515     1.6888     0.0000 
   H  46    1.6888     2.2063     0.7971     0.0000 
   H  47    1.7320     2.5291     2.2063     1.6888     0.0000 
   H  48    0.9350     1.7320     1.6888     1.4514     0.7971     0.0000 
   H  49    9.0599     8.2630     9.2660    10.0521    10.7918     9.9948 
   H  50    7.9895     7.2293     7.7698     8.5627     9.6619     8.8895 
   H  51   10.4828     9.6875    10.5599    11.3549    12.2119    11.4161 
   H  52    9.5729     8.8224     9.2748    10.0602    11.2259    10.4620 
   H  53    4.0920     4.7740     3.4289     2.6629     2.8258     3.3572 
   H  54    4.7998     5.5966     4.9904     4.2428     3.0690     3.8654 
   H  55    5.7093     6.3937     5.0066     4.2619     4.3562     4.9496 
   H  56    6.2361     7.0291     6.1816     5.3920     4.5177     5.3074 
   H  57   11.5328    10.7509    11.4191    12.2148    13.2380    12.4524 
   H  58   11.2259    10.4620    10.9837    11.7724    12.8996    12.1274 
   H  59    7.3908     8.1562     7.0341     6.2417     5.7572     6.5026 
   H  60    7.2260     7.9536     6.6668     5.8977     5.7093     6.3937 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    1.6200     3.2400     0.0000 
   H  52    3.2400     1.6200     2.8059     0.0000 
   H  53   12.6883    11.0505    13.9507    12.4797     0.0000 
   H  54   13.8564    12.6883    15.2808    14.2302     2.8059     0.0000 
   H  55   14.2301    12.4798    15.4516    13.8564     1.6200     3.2400 
   H  56   15.2808    13.9508    16.6623    15.4516     3.2400     1.6199 
   H  57    3.2380     3.6739     1.7320     2.4522    14.7229    16.2900 
   H  58    3.6739     3.2380     2.4522     1.7320    14.2086    15.9216 
   H  59   16.2900    14.7229    17.5924    16.1522     3.6739     3.2380 
   H  60   15.9216    14.2086    17.1643    15.5884     3.2380     3.6739 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.8059     0.0000 
   H  57   16.1522    17.5924     0.0000 
   H  58   15.5884    17.1643     1.0739     0.0000 
   H  59    2.4522     1.7321    18.3944    17.8816     0.0000 
   H  60    1.7320     2.4522    17.8816    17.3205     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.3797457027
   O   2   -0.4608862652
   O   3   -0.4611557396
   O   4   -0.2449609868
   O   5   -0.2449611093
   N   6   -0.3579584296
   N   7   -0.3579584296
   C   8   -0.0074281350
   C   9   -0.0237926540
   C  10    0.0480087617
   C  11    0.0954141232
   C  12   -0.0592524023
   C  13    0.0477662396
   C  14   -0.0263901715
   C  15   -0.0164494208
   C  16    0.0928644260
   C  17    0.3391948614
   C  18    0.0591090130
   C  19    0.3391864810
   C  20   -0.0460343598
   C  21   -0.0460343598
   C  22    0.0591088913
   C  23   -0.0402750281
   C  24   -0.0402750281
   C  25    0.0245788926
   C  26   -0.0460343603
   C  27   -0.0460343603
   C  28   -0.0402750281
   C  29   -0.0402750281
   C  30    0.0245788926
   H  31    0.0331554958
   H  32    0.0290962432
   H  33    0.0290962432
   H  34    0.0559736156
   H  35    0.0559736156
   H  36    0.0700088972
   H  37    0.0700088972
   H  38    0.0233473302
   H  39    0.0233473302
   H  40    0.0233473302
   H  41    0.0559648273
   H  42    0.0559648273
   H  43    0.0288369758
   H  44    0.0288369758
   H  45    0.0298618140
   H  46    0.0298618140
   H  47    0.0697369021
   H  48    0.0697369021
   H  49    0.0626210414
   H  50    0.0626210414
   H  51    0.0636088408
   H  52    0.0636088408
   H  53    0.0626210414
   H  54    0.0626210414
   H  55    0.0636088408
   H  56    0.0636088408
   H  57    0.1423227126
   H  58    0.1423227126
   H  59    0.1423227126
   H  60    0.1423227126


BOND ANGLES
  10    1   13   C3   O3   C3    120.001
  11    2   17   C3   O3   C2    120.001
  16    3   19   C3   O3   C2    120.001
  25    6   57  Car  Npl   HC    120.002
  25    6   58  Car  Npl   HC    119.997
  57    6   58   HC  Npl   HC    120.001
  30    7   59  Car  Npl   HC    120.001
  30    7   60  Car  Npl   HC    119.998
  59    7   60   HC  Npl   HC    120.002
   9    8   11   C3   C3   C3    119.998
   9    8   12   C3   C3   C3    120.001
   9    8   31   C3   C3   HC    179.974
  11    8   12   C3   C3   C3    120.001
  11    8   31   C3   C3   HC     60.002
  12    8   31   C3   C3   HC     59.999
   8    9   10   C3   C3   C3    120.001
   8    9   32   C3   C3   HC    159.996
   8    9   33   C3   C3   HC     79.997
  10    9   32   C3   C3   HC     80.004
  10    9   33   C3   C3   HC    160.002
  32    9   33   HC   C3   HC     79.999
   1   10    9   O3   C3   C3    120.001
   1   10   34   O3   C3   HC    159.996
   1   10   35   O3   C3   HC     79.997
   9   10   34   C3   C3   HC     80.004
   9   10   35   C3   C3   HC    160.002
  34   10   35   HC   C3   HC     79.999
   2   11    8   O3   C3   C3    119.998
   2   11   36   O3   C3   HC    160.004
   2   11   37   O3   C3   HC     79.995
   8   11   36   C3   C3   HC     79.998
   8   11   37   C3   C3   HC    160.007
  36   11   37   HC   C3   HC     80.009
   8   12   38   C3   C3   HC     89.999
   8   12   39   C3   C3   HC    179.974
   8   12   40   C3   C3   HC     90.001
  38   12   39   HC   C3   HC     90.000
  38   12   40   HC   C3   HC    179.974
  39   12   40   HC   C3   HC     90.000
   1   13   14   O3   C3   C3    120.001
   1   13   41   O3   C3   HC     80.004
   1   13   42   O3   C3   HC    160.002
  14   13   41   C3   C3   HC    159.996
  14   13   42   C3   C3   HC     79.997
  41   13   42   HC   C3   HC     79.999
  13   14   15   C3   C3   C3    119.998
  13   14   43   C3   C3   HC    160.004
  13   14   44   C3   C3   HC     79.995
  15   14   43   C3   C3   HC     79.998
  15   14   44   C3   C3   HC    160.007
  43   14   44   HC   C3   HC     80.009
  14   15   16   C3   C3   C3    119.998
  14   15   45   C3   C3   HC     79.998
  14   15   46   C3   C3   HC    160.007
  16   15   45   C3   C3   HC    160.004
  16   15   46   C3   C3   HC     79.995
  45   15   46   HC   C3   HC     80.009
   3   16   15   O3   C3   C3    120.001
   3   16   47   O3   C3   HC     80.004
   3   16   48   O3   C3   HC    160.002
  15   16   47   C3   C3   HC    159.996
  15   16   48   C3   C3   HC     79.997
  47   16   48   HC   C3   HC     79.999
   2   17    4   O3   C2   O2    119.999
   2   17   18   O3   C2  Car    120.001
   4   17   18   O2   C2  Car    120.001
  17   18   20   C2  Car  Car    120.001
  17   18   21   C2  Car  Car    120.001
  20   18   21  Car  Car  Car    119.999
   3   19    5   O3   C2   O2    120.001
   3   19   22   O3   C2  Car    120.001
   5   19   22   O2   C2  Car    119.999
  18   20   23  Car  Car  Car    120.001
  18   20   49  Car  Car   HC    119.998
  23   20   49  Car  Car   HC    120.002
  18   21   24  Car  Car  Car    120.001
  18   21   50  Car  Car   HC    120.002
  24   21   50  Car  Car   HC    119.997
  19   22   26   C2  Car  Car    119.999
  19   22   27   C2  Car  Car    120.001
  26   22   27  Car  Car  Car    120.001
  20   23   25  Car  Car  Car    120.001
  20   23   51  Car  Car   HC    120.002
  25   23   51  Car  Car   HC    119.998
  21   24   25  Car  Car  Car    120.001
  21   24   52  Car  Car   HC    119.997
  25   24   52  Car  Car   HC    120.002
   6   25   23  Npl  Car  Car    120.001
   6   25   24  Npl  Car  Car    120.001
  23   25   24  Car  Car  Car    119.999
  22   26   28  Car  Car  Car    120.001
  22   26   53  Car  Car   HC    120.001
  28   26   53  Car  Car   HC    119.998
  22   27   29  Car  Car  Car    120.001
  22   27   54  Car  Car   HC    120.002
  29   27   54  Car  Car   HC    119.998
  26   28   30  Car  Car  Car    119.998
  26   28   55  Car  Car   HC    120.000
  30   28   55  Car  Car   HC    120.002
  27   29   30  Car  Car  Car    120.001
  27   29   56  Car  Car   HC    120.001
  30   29   56  Car  Car   HC    119.998
   7   30   28  Npl  Car  Car    120.001
   7   30   29  Npl  Car  Car    120.001
  28   30   29  Car  Car  Car    119.998


TORSION ANGLES
  13    1   10    9    179.974
  13    1   10   34      0.026
  13    1   10   35      0.026
  10    1   13   14    179.974
  10    1   13   41      0.026
  10    1   13   42      0.026
  17    2   11    8    179.974
  17    2   11   36      0.026
  17    2   11   37      0.026
  11    2   17    4      0.026
  11    2   17   18    179.974
  19    3   16   15    179.974
  19    3   16   47      0.026
  19    3   16   48      0.026
  16    3   19    5      0.026
  16    3   19   22    179.974
  57    6   25   23      0.026
  57    6   25   24    179.974
  58    6   25   23    179.974
  58    6   25   24      0.026
  59    7   30   28    179.974
  59    7   30   29      0.026
  60    7   30   28      0.026
  60    7   30   29    179.974
  11    8    9   10    179.974
  11    8    9   32      0.026
  11    8    9   33      0.026
  12    8    9   10      0.026
  12    8    9   32    179.974
  12    8    9   33    179.974
  31    8    9   10    180.000
  31    8    9   32    180.000
  31    8    9   33    180.000
   9    8   11    2    179.974
   9    8   11   36      0.026
   9    8   11   37      0.026
  12    8   11    2      0.026
  12    8   11   36    179.974
  12    8   11   37    179.974
  31    8   11    2      0.026
  31    8   11   36    179.974
  31    8   11   37    179.974
   9    8   12   38    179.974
   9    8   12   39    179.974
   9    8   12   40      0.026
  11    8   12   38      0.026
  11    8   12   39      0.026
  11    8   12   40    179.974
  31    8   12   38      0.026
  31    8   12   39      0.026
  31    8   12   40    179.974
   8    9   10    1    179.974
   8    9   10   34      0.026
   8    9   10   35      0.026
  32    9   10    1      0.026
  32    9   10   34    179.974
  32    9   10   35    179.974
  33    9   10    1      0.026
  33    9   10   34    179.974
  33    9   10   35    179.974
   1   13   14   15    179.974
   1   13   14   43      0.026
   1   13   14   44      0.026
  41   13   14   15      0.026
  41   13   14   43    179.974
  41   13   14   44    179.974
  42   13   14   15      0.026
  42   13   14   43    179.974
  42   13   14   44    179.974
  13   14   15   16    179.974
  13   14   15   45      0.026
  13   14   15   46      0.026
  43   14   15   16      0.026
  43   14   15   45    179.974
  43   14   15   46    179.974
  44   14   15   16      0.026
  44   14   15   45    179.974
  44   14   15   46    179.974
  14   15   16    3    179.974
  14   15   16   47      0.026
  14   15   16   48      0.026
  45   15   16    3      0.026
  45   15   16   47    179.974
  45   15   16   48    179.974
  46   15   16    3      0.026
  46   15   16   47    179.974
  46   15   16   48    179.974
   2   17   18   20    179.974
   2   17   18   21      0.026
   4   17   18   20      0.026
   4   17   18   21    179.974
  17   18   20   23    179.974
  17   18   20   49      0.026
  21   18   20   23      0.026
  21   18   20   49    179.974
  17   18   21   24    179.974
  17   18   21   50      0.026
  20   18   21   24      0.026
  20   18   21   50    179.974
   3   19   22   26      0.026
   3   19   22   27    179.974
   5   19   22   26    179.974
   5   19   22   27      0.026
  18   20   23   25      0.026
  18   20   23   51    179.974
  49   20   23   25    179.974
  49   20   23   51      0.026
  18   21   24   25      0.026
  18   21   24   52    179.974
  50   21   24   25    179.974
  50   21   24   52      0.026
  19   22   26   28    179.974
  19   22   26   53      0.026
  27   22   26   28      0.026
  27   22   26   53    179.974
  19   22   27   29    179.974
  19   22   27   54      0.026
  26   22   27   29      0.026
  26   22   27   54    179.974
  20   23   25    6    179.974
  20   23   25   24      0.026
  51   23   25    6      0.026
  51   23   25   24    179.974
  21   24   25    6    179.974
  21   24   25   23      0.026
  52   24   25    6      0.026
  52   24   25   23    179.974
  22   26   28   30      0.026
  22   26   28   55    179.974
  53   26   28   30    179.974
  53   26   28   55      0.026
  22   27   29   30      0.026
  22   27   29   56    179.974
  54   27   29   30    179.974
  54   27   29   56      0.026
  26   28   30    7    179.974
  26   28   30   29      0.026
  55   28   30    7      0.026
  55   28   30   29    179.974
  27   29   30    7    179.974
  27   29   30   28      0.026
  56   29   30    7      0.026
  56   29   30   28    179.974


CHIRAL ATOMS
  56   29   30   28    179.974