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[2-oxo-2-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]ethyl] acetate
[2-oxo-2-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]ethyl] acetate ID: AN-7919
CAS:78628-28-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1cc(CN2CCCCC2)ccc1)CCCNC(=O)COC(=O)C	5105
FORMULA: C19H28N2O4
MASS: 348.4366
EXACT MASS: 348.2049074
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.0828     0.0000 
   O   3    4.5826     2.0000     0.0000 
   O   4    7.0000     1.7320     3.6055     0.0000 
   N   5    4.3589    10.3923     8.7178    11.3578     0.0000 
   N   6    3.4641     2.6458     1.7320     3.6056     7.8102     0.0000 
   C   7    4.5826    10.4403     8.6602    11.5325     1.0000     7.9372 
   C   8    5.1962    11.2694     9.6437    12.1655     1.0000     8.6602 
   C   9    5.5678    11.3579     9.5394    12.4900     1.7321     8.8882 
   C  10    6.0828    12.1244    10.4403    13.0767     1.7320     9.5394 
   C  11    6.2450    12.1656    10.3923    13.2288     2.0000     9.6437 
   C  12    3.4641     9.5394     7.9373    10.4403     1.0000     6.9282 
   C  13    2.6458     8.6603     7.0000     9.6437     1.7320     6.0828 
   C  14    1.7321     7.8103     6.2450     8.7178     2.6457     5.1962 
   C  15    3.0000     8.7178     6.9282     9.8489     2.0000     6.2450 
   C  16    1.0001     6.9283     5.2915     7.9373     3.4641     4.3589 
   C  17    2.6458     7.9373     6.0828     9.1651     3.0000     5.5677 
   C  18    1.7321     7.0000     5.1962     8.1854     3.6055     4.5826 
   C  19    1.0000     5.1962     3.6055     6.2450     5.1962     2.6457 
   C  20    1.7320     4.3589     3.0000     5.2915     6.0828     1.7320 
   C  21    2.6457     3.4641     2.0000     4.5826     6.9282     1.0000 
   C  22    4.3589     1.7321     1.0000     3.0000     8.6602     1.0000 
   C  23    5.1962     1.0000     1.7321     2.0000     9.5394     1.7321 
   C  24    6.9282     1.0000     3.0000     1.0000    11.2694     3.4641 
   C  25    7.8102     1.7320     3.6056     1.7320    12.1244     4.3589 
   H  26    5.6148    11.6976    10.1194    12.5339     1.5967     9.0712 
   H  27    4.8210    10.9035     9.3389    11.7375     1.0812     8.2753 
   H  28    3.9716     9.8223     8.0503    10.9132     1.0813     7.3173 
   H  29    4.6148    10.3026     8.4682    11.4683     1.5968     7.8630 
   H  30    5.3984    11.0380     9.1797    12.2299     2.0295     8.6245 
   H  31    6.1177    11.8230     9.9726    12.9961     2.3451     9.3908 
   H  32    6.7005    12.7355    11.0391    13.6957     2.3452    10.1551 
   H  33    6.2748    12.3502    10.7219    13.2343     2.0296     9.7387 
   H  34    6.6108    12.4375    10.6203    13.5575     2.5068     9.9585 
   H  35    6.8165    12.7662    11.0034    13.8097     2.5068    10.2320 
   H  36    3.8917     9.9726     8.4274    10.8036     1.0813     7.3421 
   H  37    3.1021     9.1797     7.6548    10.0075     1.5968     6.5469 
   H  38    1.8397     7.8743     6.4222     8.6686     2.8292     5.2330 
   H  39    3.6200     9.2900     7.4716    10.4481     1.7732     6.8428 
   H  40    3.1408     8.0774     6.1647     9.3864     3.3533     5.8193 
   H  41    1.8397     6.5242     4.6695     7.7823     4.2100     4.2029 
   H  42    1.5967     4.8211     3.1102     5.9981     5.6148     2.4059 
   H  43    1.0812     5.6149     3.8982     6.7558     4.8210     3.1512 
   H  44    1.4156     4.8281     3.5889     5.6192     5.7470     2.1828 
   H  45    2.1829     4.0506     2.9561     4.8262     6.5339     1.4155 
   H  46    3.1512     3.1022     1.4332     4.3998     7.3421     1.0813 
   H  47    2.4059     3.8918     2.1944     5.1245     6.5469     1.5968 
   H  48    3.5192     2.8292     2.2901     3.4849     7.8743     0.6201 
   H  49    4.8211     1.5967     2.0295     2.1943     9.1797     1.4156 
   H  50    5.6148     1.0812     2.3451     1.4332     9.9726     2.1829 
   H  51    8.1043     2.1114     4.0751     1.5200    12.4460     4.6403 
   H  52    8.3704     2.2901     4.0601     2.2901    12.6651     4.9340 
   H  53    7.5557     1.5200     3.1879     2.1114    11.8266     4.1517 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0001     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7321     1.0000     1.0001     0.0000 
   C  12    1.7320     1.7320     2.6458     2.6457     3.0000     0.0000 
   C  13    2.0000     2.6457     3.0000     3.4641     3.6056     1.0000 
   C  14    2.9999     3.4641     4.0000     4.3589     4.5826     1.7320 
   C  15    1.7320     3.0000     2.6458     3.6055     3.4641     1.7320 
   C  16    3.6055     4.3589     4.5826     5.1961     5.2915     2.6457 
   C  17    2.6457     4.0000     3.4641     4.5826     4.3589     2.6457 
   C  18    3.4641     4.5826     4.3589     5.2915     5.1962     3.0000 
   C  19    5.2915     6.0828     6.2450     6.9282     7.0000     4.3589 
   C  20    6.2450     6.9282     7.2111     7.8102     7.9373     5.1962 
   C  21    7.0000     7.8102     7.9373     8.6602     8.7178     6.0828 
   C  22    8.7178     9.5394     9.6437    10.3923    10.4403     7.8102 
   C  23    9.6437    10.3923    10.5831    11.2694    11.3579     8.6603 
   C  24   11.3578    12.1244    12.2883    13.0000    13.0767    10.3923 
   C  25   12.1655    13.0000    13.0767    13.8564    13.8925    11.2694 
   H  26    2.3451     0.6200     2.5068     1.0812     2.0295     2.1829 
   H  27    2.0295     0.6200     2.5069     1.5968     2.3452     1.4155 
   H  28    0.6200     2.0296     1.5968     2.5069     2.3452     1.4156 
   H  29    0.6201     2.3452     1.0813     2.5069     2.0296     2.1829 
   H  30    1.0813     2.5068     0.6200     2.3451     1.5967     2.8113 
   H  31    1.5968     2.5068     0.6199     2.0295     1.0812     3.2656 
   H  32    2.5069     1.5968     2.0296     0.6201     1.0813     3.2657 
   H  33    2.5069     1.0813     2.3452     0.6200     1.5968     2.8114 
   H  34    2.0295     2.3451     1.0812     1.5968     0.6199     3.4977 
   H  35    2.3451     2.0295     1.5967     1.0813     0.6200     3.4977 
   H  36    2.0295     1.4156     2.8114     2.4059     2.9562     0.6200 
   H  37    2.3451     2.1829     3.2657     3.1512     3.5889     0.6200 
   H  38    3.3533     3.5192     4.3434     4.4726     4.8213     1.8397 
   H  39    1.2347     2.7431     2.0699     3.2069     2.9436     1.8396 
   H  40    2.8292     4.3433     3.5192     4.8212     4.4727     3.1407 
   H  41    4.0130     5.1927     4.8708     5.8808     5.7415     3.6200 
   H  42    5.6192     6.5338     6.5415     7.3421     7.3455     4.8281 
   H  43    4.8262     5.7469     5.7557     6.5469     6.5507     4.0506 
   H  44    5.9981     6.5470     6.9831     7.4597     7.6549     4.8211 
   H  45    6.7558     7.3422     7.7335     8.2506     8.4275     5.6149 
   H  46    7.3455     8.2505     8.2566     9.0712     9.0740     6.5338 
   H  47    6.5507     7.4596     7.4664     8.2753     8.2784     5.7469 
   H  48    8.0774     8.6824     9.0480     9.5919     9.7594     6.9559 
   H  49    9.3390    10.0051    10.2957    10.9035    11.0380     8.2754 
   H  50   10.1194    10.8013    11.0711    11.6976    11.8230     9.0713 
   H  51   12.5290    13.3004    13.4555    14.1766    14.2496    11.5684 
   H  52   12.6801    13.5516    13.5796    14.3967    14.4099    11.8231 
   H  53   11.8234    12.7227    12.7169    13.5570    13.5544    10.9973 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     2.0000     0.0000 
   C  17    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  18    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  19    3.4641     2.6458     3.6056     1.7321     3.0000     2.0000 
   C  20    4.3589     3.4641     4.5826     2.6458     4.0000     3.0000 
   C  21    5.1962     4.3589     5.2915     3.4641     4.5826     3.6056 
   C  22    6.9282     6.0828     7.0000     5.1962     6.2450     5.2915 
   C  23    7.8103     6.9283     7.9373     6.0828     7.2111     6.2450 
   C  24    9.5394     8.6603     9.6437     7.8103     8.8882     7.9373 
   C  25   10.3923     9.5394    10.4403     8.6603     9.6437     8.7178 
   H  26    3.1512     3.8917     3.5889     4.8281     4.5875     5.1245 
   H  27    2.4059     3.1021     2.9561     4.0506     3.9399     4.3997 
   H  28    1.4331     2.4266     1.1266     2.9897     2.0783     2.8555 
   H  29    2.1943     3.1671     1.6278     3.6167     2.3874     3.3038 
   H  30    2.9561     3.9399     2.4059     4.3997     3.1022     4.0507 
   H  31    3.5888     4.5875     3.1512     5.1245     3.8917     4.8281 
   H  32    4.0762     4.9780     4.1713     5.8078     5.1332     5.8750 
   H  33    3.7221     4.5430     4.0024     5.4395     4.9969     5.6351 
   H  34    4.0023     4.9968     3.7220     5.6349     4.5429     5.4394 
   H  35    4.1712     5.1331     4.0761     5.8749     4.9779     5.8077 
   H  36    1.5967     2.1828     2.3451     3.1512     3.2657     3.5889 
   H  37    1.0812     1.4155     2.0295     2.4059     2.8113     2.9561 
   H  38    1.4158     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  39    1.4157     2.2900     0.6200     2.6199     1.4158     2.2900 
   H  40    2.2900     2.6199     1.4158     2.2900     0.6200     1.4157 
   H  41    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  42    3.8917     3.1512     3.8981     2.1829     3.1671     2.1943 
   H  43    3.1021     2.4059     3.1102     1.4155     2.4267     1.4332 
   H  44    4.0507     3.1022     4.3998     2.4060     3.9400     2.9562 
   H  45    4.8282     3.8918     5.1245     3.1513     4.5875     3.5889 
   H  46    5.6148     4.8281     5.6192     3.8917     4.8384     3.8981 
   H  47    4.8210     4.0506     4.8262     3.1021     4.0630     3.1102 
   H  48    6.1648     5.2331     6.4222     4.4727     5.8193     4.8213 
   H  49    7.4597     6.5470     7.6549     5.7470     6.9830     5.9981 
   H  50    8.2506     7.3422     8.4274     6.5339     7.7335     6.7558 
   H  51   10.7158     9.8364    10.8121     8.9863    10.0450     9.1010 
   H  52   10.9337    10.0958    10.9510     9.2024    10.1333     9.2231 
   H  53   10.0966     9.2745    10.0929     8.3675     9.2665     8.3631 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    3.4641     2.6457     1.7320     0.0000 
   C  23    4.3589     3.4641     2.6458     1.0001     0.0000 
   C  24    6.0828     5.1962     4.3589     2.6458     1.7320     0.0000 
   C  25    6.9282     6.0828     5.1962     3.4641     2.6457     1.0000 
   H  26    6.5339     7.3421     8.2506     9.9726    10.8013    12.5319 
   H  27    5.7469     6.5469     7.4596     9.1796    10.0050    11.7354 
   H  28    4.6716     5.6266     6.3803     8.0989     9.0238    10.7384 
   H  29    5.2293     6.2098     6.9001     8.5951     9.5442    11.2409 
   H  30    5.9981     6.9830     7.6549     9.3390    10.2957    11.9842 
   H  31    6.7558     7.7335     8.4274    10.1194    11.0711    12.7651 
   H  32    7.5396     8.4268     9.2715    11.0035    11.8846    13.6146 
   H  33    7.1640     8.0068     8.8915    10.6204    11.4708    13.2027 
   H  34    7.3135     8.2727     9.0123    10.7217    11.6579    13.3656 
   H  35    7.5914     8.5193     9.3137    11.0390    11.9503    13.6720 
   H  36    4.8281     5.6148     6.5338     8.2505     9.0712    10.8013 
   H  37    4.0506     4.8210     5.7469     7.4596     8.2754    10.0050 
   H  38    2.8292     3.5191     4.4726     6.1648     6.9559     8.6824 
   H  39    4.2100     5.1927     5.8808     7.5792     8.5255    10.2247 
   H  40    3.3533     4.3433     4.8212     6.4221     7.4071     9.0479 
   H  41    1.7733     2.7431     3.2069     4.8399     5.8142     7.4796 
   H  42    0.6200     1.0813     1.4156     3.1022     4.0507     5.7470 
   H  43    0.6200     1.5968     2.1829     3.8917     4.8282     6.5339 
   H  44    1.0813     0.6200     1.5967     3.1512     3.8917     5.6148 
   H  45    1.5968     0.6200     1.0812     2.4059     3.1021     4.8210 
   H  46    2.1828     1.5967     0.6200     1.4156     2.4060     4.0507 
   H  47    1.4155     1.0812     0.6200     2.1829     3.1513     4.8282 
   H  48    2.8292     1.8397     1.4158     1.4158     1.8397     3.5191 
   H  49    4.0507     3.1022     2.4059     1.0813     0.6200     2.1829 
   H  50    4.8281     3.8917     3.1512     1.5968     0.6199     1.4155 
   H  51    7.2581     6.3723     5.5323     3.8121     2.9083     1.1766 
   H  52    7.4716     6.6486     5.7415     4.0131     3.2380     1.6200 
   H  53    6.6399     5.8449     4.9156     3.1995     2.5121     1.1766 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26   13.4244     0.0000 
   H  27   12.6295     0.7971     0.0000 
   H  28   11.5483     2.6463     2.1562     0.0000 
   H  29   12.0170     2.9532     2.6464     0.7971     0.0000 
   H  30   12.7458     3.0556     2.9499     1.5278     0.7847     0.0000 
   H  31   13.5338     2.9498     3.0556     2.1652     1.5278     0.7971 
   H  32   14.4675     1.5278     2.1653     3.0558     2.9500     2.6463 
   H  33   14.0806     0.7847     1.5279     2.9500     3.0558     2.9532 
   H  34   14.1572     2.6462     2.9532     2.6463     2.1561     1.5278 
   H  35   14.4945     2.1561     2.6463     2.9532     2.6463     2.1652 
   H  36   11.6975     1.7321     0.9350     1.8728     2.5704     3.0945 
   H  37   10.9035     2.5292     1.7320     1.9785     2.7657     3.4208 
   H  38    9.5919     3.8654     3.0690     2.8284     3.6052     4.3562 
   H  39   11.0075     3.3572     2.8258     0.7184     1.0202     1.7907 
   H  40    9.7593     4.9496     4.3562     2.3360     2.4458     3.0690 
   H  41    8.2283     5.7400     5.0188     3.4160     3.7987     4.5177 
   H  42    6.5470     7.0108     6.2331     5.0015     5.4954     6.2450 
   H  43    7.3422     6.2331     5.4610     4.2077     4.7174     5.4746 
   H  44    6.5338     6.9283     6.1311     5.3871     6.0218     6.8039 
   H  45    5.7469     7.7253     6.9282     6.1409     6.7518     7.5301 
   H  46    4.8211     8.7128     7.9279     6.7290     7.2003     7.9372 
   H  47    5.6149     7.9279     7.1457     5.9337     6.4139     7.1561 
   H  48    4.4726     9.0600     8.2630     7.4602     8.0495     8.8224 
   H  49    3.1512    10.3923     9.5952     8.7194     9.2753    10.0385 
   H  50    2.4059    11.1894    10.3923     9.4995    10.0438    10.8029 
   H  51    0.6200    13.7059    12.9093    11.9098    12.4047    13.1441 
   H  52    0.6200    13.9850    13.1915    12.0647    12.5141    13.2340 
   H  53    0.6200    13.1660    12.3745    11.2094    11.6493    12.3658 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.1561     0.0000 
   H  33    2.6463     0.7971     0.0000 
   H  34    0.7846     1.5278     2.1652     0.0000 
   H  35    1.5278     0.7847     1.5278     0.7971     0.0000 
   H  36    3.4208     3.0115     2.4434     3.5152     3.3740     0.0000 
   H  37    3.8856     3.7662     3.2326     4.1032     4.0618     0.7971 
   H  38    4.9496     5.0910     4.5739     5.2854     5.3348     2.1355 
   H  39    2.5480     3.7365     3.6657     3.1510     3.5623     2.3980 
   H  40    3.8654     5.3349     5.2855     4.5738     5.0909     3.7574 
   H  41    5.3074     6.4567     6.2392     5.9513     6.3574     4.2079 
   H  42    7.0213     7.9459     7.6126     7.6197     7.9482     5.3282 
   H  43    6.2450     7.1497     6.8242     6.8320     7.1524     4.5664 
   H  44    7.5301     8.0793     7.6179     8.0261     8.2212     5.1962 
   H  45    8.2693     8.8698     8.4140     8.7853     8.9992     5.9932 
   H  46    8.7212     9.6764     9.3310     9.3367     9.6783     7.0108 
   H  47    7.9372     8.8799     8.5395     8.5458     8.8821     6.2331 
   H  48    9.5729    10.2110     9.7532    10.1064    10.3347     7.3282 
   H  49   10.8029    11.5214    11.0789    11.3634    11.6214     8.6602 
   H  50   11.5717    12.3152    11.8755    12.1413    12.4087     9.4573 
   H  51   13.9273    14.7911    14.3786    14.5338    14.8460    11.9749 
   H  52   14.0250    15.0054    14.6327    14.6607    15.0152    12.2613 
   H  53   13.1578    14.1636    13.8040    13.7981    14.1614    11.4471 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.3414     0.0000 
   H  39    2.2859     2.8059     0.0000 
   H  40    3.3700     3.2400     1.6200     0.0000 
   H  41    3.5650     2.8059     2.8059     1.6199     0.0000 
   H  42    4.5664     3.3946     4.4781     3.4184     1.7992     0.0000 
   H  43    3.8189     2.7169     3.6980     2.7466     1.1541     0.7971 
   H  44    4.3991     3.0690     5.0189     4.3562     2.8259     1.4516 
   H  45    5.1962     3.8654     5.7400     4.9496     3.3573     1.6889 
   H  46    6.2331     4.9904     6.1882     5.0066     3.4289     1.7320 
   H  47    5.4610     4.2428     5.3995     4.2618     2.6629     0.9350 
   H  48    6.5313     5.1962     7.0323     6.1235     4.5049     2.7170 
   H  49    7.8632     6.5313     8.2551     7.2260     5.6129     3.8190 
   H  50    8.6602     7.3282     9.0238     7.9536     6.3492     4.5664 
   H  51   11.1784     9.8535    11.3900    10.1888     8.6332     6.9142 
   H  52   11.4689    10.1643    11.5097    10.2247     8.7178     7.0686 
   H  53   10.6576     9.3640    10.6473     9.3512     7.8515     6.2200 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6889     0.0000 
   H  45    2.2064     0.7971     0.0000 
   H  46    2.5291     2.2064     1.6888     0.0000 
   H  47    1.7320     1.6888     1.4515     0.7971     0.0000 
   H  48    3.3947     2.1355     1.3414     1.6621     2.0355     0.0000 
   H  49    4.5664     3.4641     2.6670     2.3122     2.9753     1.3414 
   H  50    5.3283     4.2611     3.4641     2.9753     3.6918     2.1355 
   H  51    7.7035     6.7848     5.9897     5.2069     5.9908     4.6766 
   H  52    7.8654     7.1146     6.3323     5.3372     6.1339     5.0728 
   H  53    7.0170     6.3338     5.5630     4.4881     5.2851     4.3482 

              H  49      H  50      H  51      H  52      H  53
              -------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    3.3355     2.5475     0.0000 
   H  52    3.7599     3.0231     0.8768     0.0000 
   H  53    3.0828     2.4199     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4919008551
   O   2   -0.4553741501
   O   3   -0.2720775943
   O   4   -0.2511534468
   N   5   -0.2981510922
   N   6   -0.3123998623
   C   7   -0.0007809171
   C   8   -0.0007809171
   C   9   -0.0401522004
   C  10   -0.0401522004
   C  11   -0.0507430081
   C  12    0.0241507540
   C  13   -0.0299136418
   C  14   -0.0155338272
   C  15   -0.0571188047
   C  16    0.1207996760
   C  17   -0.0580068837
   C  18   -0.0199219382
   C  19    0.0910003562
   C  20   -0.0030272517
   C  21    0.0147728791
   C  22    0.2507739601
   C  23    0.1679999734
   C  24    0.3043964386
   C  25    0.0332436923
   H  26    0.0426590018
   H  27    0.0426590018
   H  28    0.0426590018
   H  29    0.0426590018
   H  30    0.0277565189
   H  31    0.0277565189
   H  32    0.0277565189
   H  33    0.0277565189
   H  34    0.0266075853
   H  35    0.0266075853
   H  36    0.0475647542
   H  37    0.0475647542
   H  38    0.0657155114
   H  39    0.0620727629
   H  40    0.0618796153
   H  41    0.0654005021
   H  42    0.0696823848
   H  43    0.0696823848
   H  44    0.0313056316
   H  45    0.0313056316
   H  46    0.0462960806
   H  47    0.0462960806
   H  48    0.1487821057
   H  49    0.0795748389
   H  50    0.0795748389
   H  51    0.0341585768
   H  52    0.0341585768
   H  53    0.0341585768


BOND ANGLES
  16    1   19  Car   O3   C3    119.998
  23    2   24   C3   O3   C2    120.001
   7    5    8   C3   N3   C3    120.001
   7    5   12   C3   N3   C3    119.999
   8    5   12   C3   N3   C3    120.001
  21    6   22   C3  Nam   C2    120.001
  21    6   48   C3  Nam   HC    120.002
  22    6   48   C2  Nam   HC    119.997
   5    7    9   N3   C3   C3    120.001
   5    7   28   N3   C3   HC     80.006
   5    7   29   N3   C3   HC    160.003
   9    7   28   C3   C3   HC    159.993
   9    7   29   C3   C3   HC     79.996
  28    7   29   HC   C3   HC     79.997
   5    8   10   N3   C3   C3    120.001
   5    8   26   N3   C3   HC    160.004
   5    8   27   N3   C3   HC     79.997
  10    8   26   C3   C3   HC     79.995
  10    8   27   C3   C3   HC    160.002
  26    8   27   HC   C3   HC     80.007
   7    9   11   C3   C3   C3    119.998
   7    9   30   C3   C3   HC     79.998
   7    9   31   C3   C3   HC    160.007
  11    9   30   C3   C3   HC    160.004
  11    9   31   C3   C3   HC     79.995
  30    9   31   HC   C3   HC     80.009
   8   10   11   C3   C3   C3    120.001
   8   10   32   C3   C3   HC    160.003
   8   10   33   C3   C3   HC     80.006
  11   10   32   C3   C3   HC     79.996
  11   10   33   C3   C3   HC    159.993
  32   10   33   HC   C3   HC     79.997
   9   11   10   C3   C3   C3    119.998
   9   11   34   C3   C3   HC     79.995
   9   11   35   C3   C3   HC    160.004
  10   11   34   C3   C3   HC    160.007
  10   11   35   C3   C3   HC     79.998
  34   11   35   HC   C3   HC     80.009
   5   12   13   N3   C3  Car    120.001
   5   12   36   N3   C3   HC     80.004
   5   12   37   N3   C3   HC    160.002
  13   12   36  Car   C3   HC    159.996
  13   12   37  Car   C3   HC     79.997
  36   12   37   HC   C3   HC     79.999
  12   13   14   C3  Car  Car    120.001
  12   13   15   C3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  13   14   16  Car  Car  Car    120.001
  13   14   38  Car  Car   HC    120.002
  16   14   38  Car  Car   HC    119.997
  13   15   17  Car  Car  Car    120.001
  13   15   39  Car  Car   HC    119.998
  17   15   39  Car  Car   HC    120.002
   1   16   14   O3  Car  Car    119.998
   1   16   18   O3  Car  Car    120.001
  14   16   18  Car  Car  Car    120.001
  15   17   18  Car  Car  Car    120.001
  15   17   40  Car  Car   HC    120.002
  18   17   40  Car  Car   HC    119.998
  16   18   17  Car  Car  Car    119.999
  16   18   41  Car  Car   HC    120.001
  17   18   41  Car  Car   HC    120.001
   1   19   20   O3   C3   C3    120.001
   1   19   42   O3   C3   HC    159.996
   1   19   43   O3   C3   HC     79.997
  20   19   42   C3   C3   HC     80.004
  20   19   43   C3   C3   HC    160.002
  42   19   43   HC   C3   HC     79.999
  19   20   21   C3   C3   C3    120.001
  19   20   44   C3   C3   HC     80.004
  19   20   45   C3   C3   HC    160.002
  21   20   44   C3   C3   HC    159.996
  21   20   45   C3   C3   HC     79.997
  44   20   45   HC   C3   HC     79.999
   6   21   20  Nam   C3   C3    120.001
   6   21   46  Nam   C3   HC     80.004
   6   21   47  Nam   C3   HC    160.002
  20   21   46   C3   C3   HC    159.996
  20   21   47   C3   C3   HC     79.997
  46   21   47   HC   C3   HC     79.999
   3   22    6   O2   C2  Nam    120.001
   3   22   23   O2   C2   C3    120.001
   6   22   23  Nam   C2   C3    119.998
   2   23   22   O3   C3   C2    119.998
   2   23   49   O3   C3   HC    160.004
   2   23   50   O3   C3   HC     79.995
  22   23   49   C2   C3   HC     79.998
  22   23   50   C2   C3   HC    160.007
  49   23   50   HC   C3   HC     80.009
   2   24    4   O3   C2   O2    119.999
   2   24   25   O3   C2   C3    120.001
   4   24   25   O2   C2   C3    120.001
  24   25   51   C2   C3   HC     90.000
  24   25   52   C2   C3   HC    179.974
  24   25   53   C2   C3   HC     90.000
  51   25   52   HC   C3   HC     90.000
  51   25   53   HC   C3   HC    179.974
  52   25   53   HC   C3   HC     90.000


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