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1-tetradecanoylpyrrolidine-2-carboxylic acid
1-tetradecanoylpyrrolidine-2-carboxylic acid ID: AN-35625
CAS:86282-96-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(N1C(CCC1)C(=O)O)CCCCCCCCCCCCC	10245787
FORMULA: C19H35NO3
MASS: 325.4861
EXACT MASS: 325.2616940
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.9449     0.0000 
   O   3    1.3621     1.7321     0.0000 
   N   4    1.7320     2.6767     2.0886     0.0000 
   C   5    2.0886     1.7320     1.7321     1.0000     0.0000 
   C   6    3.0608     2.0885     2.6767     1.6180     0.9999     0.0000 
   C   7    3.3317     3.0608     3.3318     1.6180     1.6180     1.0000 
   C   8    2.6767     3.3317     3.0608     1.0000     1.6180     1.6180 
   C   9    1.0000     3.1718     1.9908     1.0000     1.7820     2.5876 
   C  10    1.7320     4.1646     2.9449     1.7320     2.6767     3.3317 
   C  11    2.0000     4.8207     3.3576     2.6457     3.5129     4.2636 
   C  12    3.0000     5.7900     4.3570     3.4641     4.3965     5.0580 
   C  13    3.6056     6.5130     4.9583     4.3589     5.2445     5.9716 
   C  14    4.5826     7.4634     5.9409     5.1962     6.1232     6.7871 
   C  15    5.2915     8.2218     6.6253     6.0828     6.9764     7.6904 
   C  16    6.2450     9.1587     7.5897     6.9282     7.8523     8.5175 
   C  17    1.9908     1.0000     1.0001     1.7819     0.9999     1.7819 
   C  18    7.0000     9.9387     8.3190     7.8102     8.7083     9.4141 
   C  19    7.9373    10.8657     9.2691     8.6603     9.5825    10.2485 
   C  20    8.7178    11.6601    10.0258     9.5394    10.4403    11.1404 
   C  21    9.6437    12.5794    10.9647    10.3923    11.3132    11.9797 
   C  22   10.4403    13.3842    11.7400    11.2694    12.1723    12.8682 
   C  23   11.3578    14.2976    12.6703    12.1244    13.0443    13.7111 
   H  24    1.2505     1.9689     1.1194     0.9751     0.8501     1.8443 
   H  25    3.1768     1.5714     2.5190     2.0013     1.1201     0.6199 
   H  26    3.6807     2.3947     3.2403     2.1989     1.6116     0.6200 
   H  27    3.8801     3.1768     3.7317     2.1989     2.0014     1.1202 
   H  28    3.7316     3.6808     3.8802     2.0014     2.1989     1.6117 
   H  29    3.2402     3.8801     3.6807     1.6116     2.1989     2.0014 
   H  30    2.5190     3.7316     3.1768     1.1202     2.0014     2.1989 
   H  31    2.0295     4.0380     3.0539     1.4156     2.4139     2.9195 
   H  32    2.3451     4.7297     3.5623     2.1829     3.1693     3.7158 
   H  33    2.1943     5.1198     3.5432     3.1512     3.9512     4.7633 
   H  34    1.4332     4.3322     2.7947     2.4060     3.1646     4.0031 
   H  35    2.9561     5.5771     4.2727     3.1022     4.0756     4.6503 
   H  36    3.5888     6.3190     4.9377     3.8917     4.8569     5.4470 
   H  37    3.8981     6.8390     5.2197     4.8281     5.6707     6.4461 
   H  38    3.1103     6.0471     4.4430     4.0507     4.8784     5.6681 
   H  39    4.3998     7.2044     5.7608     4.8211     5.7789     6.3818 
   H  40    5.1245     7.9681     6.4864     5.6149     6.5677     7.1787 
   H  41    5.6192     8.5634     6.9236     6.5338     7.3961     8.1495 
   H  42    4.8263     7.7695     6.1376     5.7470     6.6018     7.3640 
   H  43    5.9981     8.8714     7.3564     6.5470     7.4953     8.1135 
   H  44    6.7558     9.6463     8.1095     7.3422     8.2874     8.9105 
   H  45    7.3455    10.2904     8.6387     8.2506     9.1240     9.8630 
   H  46    6.5508     9.4955     7.8486     7.4597     8.3287     9.0736 
   H  47    7.6549    10.5594     9.0026     8.2754     9.2176     9.8454 
   H  48    8.4274    11.3406     9.7701     9.0713    10.0113    10.6424 
   H  49    9.0740    12.0188    10.3595     9.9726    10.8532    11.5819 
   H  50    8.2785    11.2234     9.5672     9.1797    10.0574    10.7904 
   H  51    9.3390    12.2597    10.6759    10.0051    10.9429    11.5773 
   H  52   10.1195    13.0450    11.4519    10.8013    11.7376    12.3743 
   H  53   10.8036    13.7482    12.0834    11.6975    12.5832    13.3043 
   H  54   10.0076    12.9523    11.2899    10.9035    11.7871    12.5114 
   H  55    3.1702     0.6200     1.8397     3.1840     2.2901     2.7084 
   H  56   11.1362    14.0649    12.4650    11.8266    12.7629    13.3985 
   H  57   11.9333    14.8694    13.2521    12.6651    13.5937    14.2439 
   H  58   11.6084    14.5530    12.9022    12.4460    13.3486    14.0442 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    2.5876     1.7820     0.0000 
   C  10    3.0608     2.0886     1.0000     0.0000 
   C  11    4.0553     3.0883     1.7320     1.0000     0.0000 
   C  12    4.7031     3.7046     2.6458     1.7321     1.0001     0.0000 
   C  13    5.6742     4.6797     3.4641     2.6458     1.7321     1.0000 
   C  14    6.3929     5.3932     4.3589     3.4641     2.6458     1.7320 
   C  15    7.3448     6.3452     5.1962     4.3589     3.4641     2.6457 
   C  16    8.1006     7.1027     6.0828     5.1962     4.3589     3.4641 
   C  17    2.5875     2.5875     2.1755     3.1718     3.8233     4.7901 
   C  18    9.0386     8.0389     6.9282     6.0828     5.1962     4.3589 
   C  19    9.8168     8.8211     7.8103     6.9283     6.0828     5.1962 
   C  20   10.7447     9.7461     8.6603     7.8103     6.9283     6.0828 
   C  21   11.5378    10.5439     9.5394     8.6603     7.8103     6.9282 
   C  22   12.4579    11.4608    10.3923     9.5394     8.6603     7.8102 
   C  23   13.2616    12.2693    11.2694    10.3923     9.5394     8.6602 
   H  24    2.2990     1.9419     1.2030     2.1970     2.8850     3.8345 
   H  25    1.6116     2.1988     2.8880     3.7316     4.6109     5.4630 
   H  26    1.1202     2.0014     3.1853     3.8801     4.8338     5.5924 
   H  27    0.6200     1.6116     3.1853     3.6807     4.6753     5.3160 
   H  28    0.6200     1.1201     2.8881     3.1768     4.1746     4.7094 
   H  29    1.1202     0.6200     2.2972     2.3947     3.3785     3.8564 
   H  30    1.6116     0.6201     1.5350     1.5713     2.5633     3.1118 
   H  31    2.5233     1.5291     1.0813     0.6200     1.5967     2.1829 
   H  32    3.2946     2.2948     1.5968     0.6200     1.0812     1.4155 
   H  33    4.6240     3.6737     2.1829     1.5967     0.6200     1.0813 
   H  34    3.9388     3.0312     1.4156     1.0812     0.6199     1.5967 
   H  35    4.2115     3.2124     2.4059     1.4156     1.0813     0.6200 
   H  36    4.9985     4.0011     3.1512     2.1829     1.5968     0.6199 
   H  37    6.2058     5.2191     3.8917     3.1512     2.1829     1.5967 
   H  38    5.4666     4.4911     3.1022     2.4060     1.4156     1.0813 
   H  39    5.9251     4.9297     4.0507     3.1022     2.4060     1.4156 
   H  40    6.7169     5.7229     4.8282     3.8918     3.1513     2.1829 
   H  41    7.8513     6.8543     5.6148     4.8281     3.8917     3.1512 
   H  42    7.0890     6.0952     4.8211     4.0507     3.1022     2.4060 
   H  43    7.6470     6.6546     5.7470     4.8211     4.0507     3.1022 
   H  44    8.4408     7.4495     6.5339     5.6149     4.8282     3.8917 
   H  45    9.5275     8.5278     7.3421     6.5339     5.6148     4.8281 
   H  46    8.7535     7.7546     6.5470     5.7470     4.8211     4.0507 
   H  47    9.3727     8.3824     7.4597     6.5470     5.7470     4.8211 
   H  48   10.1675     9.1781     8.2506     7.3422     6.5339     5.6148 
   H  49   11.2207    10.2209     9.0712     8.2506     7.3421     6.5338 
   H  50   10.4400     9.4401     8.2754     7.4598     6.5470     5.7470 
   H  51   11.1003    10.1117     9.1797     8.2754     7.4597     6.5469 
   H  52   11.8958    10.9078     9.9726     9.0713     8.2506     7.3422 
   H  53   12.9242    11.9252    10.8013     9.9726     9.0712     8.2505 
   H  54   12.1394    11.1399    10.0051     9.1797     8.2754     7.4597 
   H  55    3.6771     3.9055     3.5568     4.5567     5.1260     6.1148 
   H  56   12.9142    11.9277    10.9974    10.0966     9.2745     8.3675 
   H  57   13.7729    12.7842    11.8230    10.9336    10.0958     9.2024 
   H  58   13.6285    12.6321    11.5685    10.7158     9.8364     8.9864 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   C  16    2.6457     1.7320     1.0000     0.0000 
   C  17    5.5229     6.4676     7.2379     8.1679     0.0000 
   C  18    3.4641     2.6457     1.7320     1.0000     8.9595     0.0000 
   C  19    4.3589     3.4641     2.6458     1.7321     9.8793     1.0001 
   C  20    5.1962     4.3589     3.4641     2.6458    10.6845     1.7321 
   C  21    6.0828     5.1962     4.3589     3.4641    11.5968     2.6458 
   C  22    6.9282     6.0828     5.1962     4.3589    12.4114     3.4641 
   C  23    7.8102     6.9282     6.0828     5.1962    13.3180     4.3589 
   H  24    4.6043     5.5299     6.3306     7.2426     0.9750     8.0593 
   H  25    6.3388     7.1947     8.0684     8.9265     1.5350     9.7989 
   H  26    6.5258     7.3140     8.2344     9.0396     2.2971     9.9512 
   H  27    6.2905     6.9980     7.9551     8.6997     2.8880     9.6434 
   H  28    5.7021     6.3455     7.3213     8.0220     3.1853     8.9826 
   H  29    4.8530     5.4781     6.4567     7.1517     3.1852     8.1134 
   H  30    4.0969     4.7851     5.7445     6.4894     2.8880     7.4306 
   H  31    3.1512     3.8917     4.8281     5.6148     3.0799     6.5338 
   H  32    2.4059     3.1021     4.0506     4.8210     3.7463     5.7469 
   H  33    1.4156     2.4059     3.1022     4.0507     4.1384     4.8211 
   H  34    2.1828     3.1512     3.8917     4.8280     3.3463     5.6147 
   H  35    1.5967     2.1829     3.1512     3.8917     4.5815     4.8281 
   H  36    1.0812     1.4155     2.4059     3.1021     5.3197     4.0506 
   H  37    0.6200     1.0813     1.4156     2.4059     5.8644     3.1022 
   H  38    0.6200     1.5967     2.1828     3.1512     5.0697     3.8917 
   H  39    1.0813     0.6200     1.5967     2.1828     6.2044     3.1512 
   H  40    1.5968     0.6200     1.0812     1.4155     6.9689     2.4059 
   H  41    2.1828     1.5967     0.6200     1.0813     7.5932     1.4156 
   H  42    1.4156     1.0813     0.6200     1.5967     6.7975     2.1828 
   H  43    2.4059     1.4156     1.0813     0.6200     7.8739     1.5967 
   H  44    3.1512     2.1829     1.5968     0.6200     8.6505     1.0812 
   H  45    3.8917     3.1512     2.1829     1.5967     9.3232     0.6200 
   H  46    3.1022     2.4060     1.4156     1.0813     8.5270     0.6200 
   H  47    4.0507     3.1022     2.4059     1.4156     9.5657     1.0813 
   H  48    4.8281     3.8917     3.1512     2.1829    10.3487     1.5968 
   H  49    5.6148     4.8281     3.8917     3.1512    11.0539     2.1829 
   H  50    4.8211     4.0507     3.1022     2.4060    10.2575     1.4156 
   H  51    5.7469     4.8211     4.0507     3.1022    11.2697     2.4059 
   H  52    6.5339     5.6149     4.8282     3.8918    12.0567     3.1513 
   H  53    7.3421     6.5338     5.6148     4.8281    12.7849     3.8917 
   H  54    6.5470     5.7470     4.8211     4.0507    11.9883     3.1022 
   H  55    6.7752     7.7470     8.4575     9.4150     1.4158    10.1565 
   H  56    7.5557     6.6400     5.8449     4.9156    13.0778     4.1517 
   H  57    8.3704     7.4716     6.6486     5.7415    13.8865     4.9340 
   H  58    8.1044     7.2581     6.3723     5.5323    13.5824     4.6403 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    2.6457     1.7320     1.0000     0.0000 
   C  23    3.4641     2.6457     1.7320     1.0000     0.0000 
   H  24    8.9628     9.7892    10.6868    11.5198    12.4131     0.0000 
   H  25   10.6585    11.5299    12.3904    13.2611    14.1224     1.9265 
   H  26   10.7673    11.6725    12.4962    13.3965    14.2259     2.4600 
   H  27   10.4114    11.3450    12.1289    13.0545    13.8500     2.7733 
   H  28    9.7180    10.6665    11.4248    12.3637    13.1382     2.8073 
   H  29    8.8479     9.7962    10.5557    11.4936    12.2703     2.5617 
   H  30    8.2053     9.1339     9.9268    10.8463    11.6514     2.0831 
   H  31    7.3421     8.2506     9.0712     9.9726    10.8013     2.1269 
   H  32    6.5469     7.4597     8.2754     9.1797    10.0050     2.7727 
   H  33    5.7470     6.5470     7.4597     8.2754     9.1797     3.2497 
   H  34    6.5338     7.3421     8.2505     9.0712     9.9725     2.4528 
   H  35    5.6148     6.5339     7.3421     8.2506     9.0712     3.6082 
   H  36    4.8211     5.7470     6.5469     7.4597     8.2754     4.3526 
   H  37    4.0507     4.8211     5.7470     6.5470     7.4597     4.9817 
   H  38    4.8281     5.6148     6.5338     7.3421     8.2505     4.1847 
   H  39    3.8917     4.8281     5.6148     6.5338     7.3421     5.2455 
   H  40    3.1021     4.0506     4.8210     5.7469     6.5469     6.0168 
   H  41    2.4060     3.1022     4.0507     4.8211     5.7470     6.7137 
   H  42    3.1512     3.8917     4.8281     5.6148     6.5338     5.9167 
   H  43    2.1829     3.1512     3.8917     4.8281     5.6148     6.9290 
   H  44    1.4155     2.4059     3.1021     4.0506     4.8210     7.7110 
   H  45    1.0813     1.4156     2.4059     3.1022     4.0507     8.4458 
   H  46    1.5968     2.1829     3.1512     3.8917     4.8281     7.6488 
   H  47    0.6200     1.5967     2.1829     3.1512     3.8917     8.6317 
   H  48    0.6199     1.0812     1.4155     2.4059     3.1021     9.4189 
   H  49    1.5967     0.6200     1.0813     1.4156     2.4059    10.1778 
   H  50    1.0813     0.6200     1.5967     2.1828     3.1512     9.3808 
   H  51    1.4155     1.0812     0.6200     1.5967     2.1829    10.3442 
   H  52    2.1829     1.5968     0.6200     1.0812     1.4155    11.1343 
   H  53    3.1512     2.1828     1.5967     0.6200     1.0813    11.9098 
   H  54    2.4060     1.4156     1.0813     0.6200     1.5967    11.1129 
   H  55   11.1027    11.8651    12.8021    13.5797    14.5093     2.3754 
   H  56    3.1995     2.5121     1.5200     1.1766     0.6200    12.1576 
   H  57    4.0130     3.2379     2.2900     1.6199     0.6200    12.9747 
   H  58    3.8121     2.9083     2.1115     1.1766     0.6201    12.6938 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8297     0.0000 
   H  27    1.6169     0.8704     0.0000 
   H  28    2.2129     1.6170     0.8298     0.0000 
   H  29    2.6162     2.2380     1.6169     0.8704     0.0000 
   H  30    2.7508     2.6163     2.2129     1.6169     0.8297     0.0000 
   H  31    3.3845     3.4252     3.1393     2.5853     1.7823     0.9691 
   H  32    4.1713     4.2209     3.9045     3.2962     2.4497     1.6966 
   H  33    5.0660     5.3500     5.2426     4.7718     3.9883     3.1677 
   H  34    4.2824     4.6000     4.5513     4.1483     3.4208     2.5913 
   H  35    5.0984     5.1548     4.8153     4.1701     3.3066     2.6025 
   H  36    5.8907     5.9512     5.5981     4.9328     4.0644     3.3872 
   H  37    6.7797     7.0159     6.8248     6.2640     5.4244     4.6507 
   H  38    5.9898     6.2449     6.0866     5.5601     4.7391     3.9432 
   H  39    6.8215     6.8856     6.5207     5.8392     4.9690     4.3136 
   H  40    7.6158     7.6823     7.3097     6.6181     5.7478     5.1057 
   H  41    8.5008     8.7077     8.4658     7.8552     6.9959     6.2629 
   H  42    7.7083     7.9271     7.7058     7.1149     6.2623     5.5121 
   H  43    8.5482     8.6169     8.2372     7.5367     6.6669     6.0366 
   H  44    9.3435     9.4137     9.0291     8.3227     7.4535     6.8311 
   H  45   10.2257    10.4127    10.1372     9.4959     8.6291     7.9258 
   H  46    9.4317     9.6270     9.3654     8.7366     7.8723     7.1566 
   H  47   10.2767    10.3484     9.9591     9.2471     8.3788     7.7636 
   H  48   11.0725    11.1453    10.7526    10.0366     9.1691     8.5591 
   H  49   11.9526    12.1254    11.8261    11.1642    10.2946     9.6132 
   H  50   11.1578    11.3366    11.0473    10.3939     9.5253     8.8346 
   H  51   12.0062    12.0801    11.6840    10.9642    10.0976     9.4925 
   H  52   12.8024    12.8771    12.4784    11.7559    10.8900    10.2885 
   H  53   13.6808    13.8429    13.5259    12.8493    11.9790    11.3141 
   H  54   12.8854    13.0521    12.7427    12.0723    11.2021    10.5302 
   H  55    2.1856     3.0035     3.7954     4.2972     4.4691     4.2706 
   H  56   13.8277    13.8996    13.4947    12.7673    11.9026    11.3082 
   H  57   14.6652    14.7507    14.3560    13.6331    12.7674    12.1651 
   H  58   14.4378    14.5713    14.2236    13.5275    12.6577    12.0169 

              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    1.6889     1.4515     0.7970     0.0000 
   H  35    1.7320     0.9350     1.4515     1.6888     0.0000 
   H  36    2.5291     1.7320     1.6888     2.2063     0.7971     0.0000 
   H  37    3.6917     2.9752     1.7320     2.5290     2.2063     1.6888 
   H  38    2.9753     2.3121     0.9351     1.7320     1.6889     1.4515 
   H  39    3.4641     2.6671     2.3122     2.9753     1.7321     0.9350 
   H  40    4.2612     3.4641     2.9753     3.6917     2.5292     1.7321 
   H  41    5.3282     4.5664     3.4641     4.2611     3.6917     2.9752 
   H  42    4.5665     3.8190     2.6671     3.4641     2.9753     2.3121 
   H  43    5.1962     4.3991     3.8190     4.5664     3.4641     2.6671 
   H  44    5.9932     5.1962     4.5664     5.3282     4.2612     3.4641 
   H  45    7.0108     6.2331     5.1962     5.9931     5.3282     4.5664 
   H  46    6.2332     5.4611     4.3991     5.1961     4.5665     3.8190 
   H  47    6.9282     6.1311     5.4611     6.2331     5.1962     4.3991 
   H  48    7.7253     6.9282     6.2332     7.0107     5.9932     5.1962 
   H  49    8.7128     7.9279     6.9282     7.7252     7.0108     6.2331 
   H  50    7.9280     7.1459     6.1312     6.9282     6.2332     5.4612 
   H  51    8.6602     7.8632     7.1458     7.9279     6.9282     6.1311 
   H  52    9.4574     8.6603     7.9280     8.7128     7.7253     6.9283 
   H  53   10.4246     9.6359     8.6602     9.4572     8.7128     7.9279 
   H  54    9.6360     8.8488     7.8633     8.6602     7.9280     7.1459 
   H  55    4.4943     5.1448     5.3644     4.5963     5.9535     6.6690 
   H  56   10.4810     9.6840     8.9465     9.7329     8.7490     7.9520 
   H  57   11.3289    10.5320     9.7497    10.5403     9.5971     8.8002 
   H  58   11.1469    10.3534     9.4480    10.2442     9.4233     8.6313 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    1.4516     1.6889     0.0000 
   H  40    1.6889     2.2064     0.7971     0.0000 
   H  41    1.7320     2.5290     2.2064     1.6888     0.0000 
   H  42    0.9351     1.7320     1.6889     1.4516     0.7970     0.0000 
   H  43    2.3122     2.9753     1.7320     0.9350     1.4516     1.6889 
   H  44    2.9753     3.6917     2.5291     1.7320     1.6889     2.2064 
   H  45    3.4641     4.2611     3.6917     2.9752     1.7321     2.5291 
   H  46    2.6671     3.4641     2.9753     2.3121     0.9351     1.7320 
   H  47    3.8190     4.5664     3.4641     2.6670     2.3122     2.9753 
   H  48    4.5664     5.3282     4.2611     3.4641     2.9753     3.6917 
   H  49    5.1962     5.9931     5.3282     4.5664     3.4641     4.2611 
   H  50    4.3992     5.1962     4.5665     3.8190     2.6671     3.4641 
   H  51    5.4611     6.2331     5.1961     4.3990     3.8190     4.5664 
   H  52    6.2332     7.0108     5.9932     5.1962     4.5665     5.3283 
   H  53    6.9282     7.7252     7.0108     6.2331     5.1962     5.9931 
   H  54    6.1312     6.9282     6.2332     5.4611     4.3992     5.1962 
   H  55    7.0557     6.2747     7.5293     8.2754     8.7629     7.9760 
   H  56    7.2452     8.0264     7.0170     6.2200     5.5631     6.3338 
   H  57    8.0360     8.8237     7.8653     7.0685     6.3323     7.1146 
   H  58    7.7182     8.5140     7.7035     6.9141     5.9898     6.7849 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.2063     1.6888     0.0000 
   H  46    1.6889     1.4516     0.7970     0.0000 
   H  47    1.7320     0.9350     1.4515     1.6889     0.0000 
   H  48    2.5291     1.7320     1.6888     2.2064     0.7971     0.0000 
   H  49    3.6917     2.9752     1.7320     2.5291     2.2063     1.6888 
   H  50    2.9753     2.3121     0.9351     1.7321     1.6889     1.4515 
   H  51    3.4641     2.6670     2.3121     2.9753     1.7320     0.9350 
   H  52    4.2612     3.4641     2.9753     3.6918     2.5292     1.7321 
   H  53    5.3282     4.5664     3.4641     4.2611     3.6917     2.9752 
   H  54    4.5665     3.8190     2.6671     3.4641     2.9753     2.3121 
   H  55    9.1616     9.9242    10.4784     9.6883    10.8250    11.5972 
   H  56    5.2851     4.4881     3.9245     4.6702     3.5532     2.7563 
   H  57    6.1338     5.3371     4.6496     5.4201     4.4026     3.6062 
   H  58    5.9908     5.2069     4.2642     5.0577     4.2936     3.5240 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    1.4515     1.6888     0.0000 
   H  52    1.6889     2.2064     0.7971     0.0000 
   H  53    1.7320     2.5290     2.2063     1.6888     0.0000 
   H  54    0.9351     1.7320     1.6889     1.4516     0.7970     0.0000 
   H  55   12.1985    11.4065    12.5070    13.2854    13.9215    13.1284 
   H  56    2.4200     3.0828     1.8217     1.0254     1.5201     1.7880 
   H  57    3.0231     3.7598     2.6726     1.8776     1.6309     2.2127 
   H  58    2.5475     3.3355     2.6421     1.9301     0.8924     1.6343 

              H  55      H  56      H  57      H  58
              --------------------------------------------
   H  55    0.0000 
   H  56   14.3001     0.0000 
   H  57   15.0902     0.8768     0.0000 
   H  58   14.7417     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2755843294
   O   2   -0.4793227278
   O   3   -0.2489070955
   N   4   -0.2880117959
   C   5    0.1227846186
   C   6   -0.0224842814
   C   7   -0.0349247676
   C   8    0.0155929508
   C   9    0.2162361463
   C  10    0.0241754206
   C  11   -0.0447871341
   C  12   -0.0526196373
   C  13   -0.0530456803
   C  14   -0.0530567785
   C  15   -0.0530569046
   C  16   -0.0530569051
   C  17    0.3254599047
   C  18   -0.0530569055
   C  19   -0.0530570158
   C  20   -0.0530653781
   C  21   -0.0533058792
   C  22   -0.0559109602
   C  23   -0.0652762791
   H  24    0.0616298432
   H  25    0.0288960134
   H  26    0.0288960134
   H  27    0.0281056973
   H  28    0.0281056973
   H  29    0.0464643314
   H  30    0.0464643314
   H  31    0.0358335938
   H  32    0.0358335938
   H  33    0.0269799575
   H  34    0.0269799575
   H  35    0.0265395223
   H  36    0.0265395223
   H  37    0.0265285744
   H  38    0.0265285744
   H  39    0.0265284530
   H  40    0.0265284530
   H  41    0.0265284525
   H  42    0.0265284525
   H  43    0.0265284525
   H  44    0.0265284525
   H  45    0.0265284525
   H  46    0.0265284525
   H  47    0.0265284521
   H  48    0.0265284521
   H  49    0.0265283458
   H  50    0.0265283458
   H  51    0.0265200490
   H  52    0.0265200490
   H  53    0.0262646413
   H  54    0.0262646413
   H  55    0.2951130572
   H  56    0.0229775121
   H  57    0.0229775121
   H  58    0.0229775121


BOND ANGLES
  17    2   55   C2   O3   HO    120.004
   5    4    8   C3  Nam   C3    107.997
   5    4    9   C3  Nam   C2    126.001
   8    4    9   C3  Nam   C2    126.001
   4    5    6  Nam   C3   C3    108.001
   4    5   17  Nam   C3   C2    125.999
   4    5   24  Nam   C3   HC     63.000
   6    5   17   C3   C3   C2    126.000
   6    5   24   C3   C3   HC    171.001
  17    5   24   C2   C3   HC     62.999
   5    6    7   C3   C3   C3    108.000
   5    6   25   C3   C3   HC     84.000
   5    6   26   C3   C3   HC    167.999
   7    6   25   C3   C3   HC    167.999
   7    6   26   C3   C3   HC     84.001
  25    6   26   HC   C3   HC     83.999
   6    7    8   C3   C3   C3    108.000
   6    7   27   C3   C3   HC     84.001
   6    7   28   C3   C3   HC    168.001
   8    7   27   C3   C3   HC    167.999
   8    7   28   C3   C3   HC     83.999
  27    7   28   HC   C3   HC     84.001
   4    8    7  Nam   C3   C3    108.001
   4    8   29  Nam   C3   HC    167.992
   4    8   30  Nam   C3   HC     83.996
   7    8   29   C3   C3   HC     84.007
   7    8   30   C3   C3   HC    168.003
  29    8   30   HC   C3   HC     83.996
   1    9    4   O2   C2  Nam    120.001
   1    9   10   O2   C2   C3    119.999
   4    9   10  Nam   C2   C3    120.001
   9   10   11   C2   C3   C3    120.001
   9   10   31   C2   C3   HC     80.004
   9   10   32   C2   C3   HC    160.002
  11   10   31   C3   C3   HC    159.996
  11   10   32   C3   C3   HC     79.997
  31   10   32   HC   C3   HC     79.999
  10   11   12   C3   C3   C3    119.998
  10   11   33   C3   C3   HC    160.004
  10   11   34   C3   C3   HC     80.004
  12   11   33   C3   C3   HC     79.998
  12   11   34   C3   C3   HC    159.998
  33   11   34   HC   C3   HC     80.000
  11   12   13   C3   C3   C3    119.998
  11   12   35   C3   C3   HC     79.998
  11   12   36   C3   C3   HC    160.007
  13   12   35   C3   C3   HC    160.004
  13   12   36   C3   C3   HC     79.995
  35   12   36   HC   C3   HC     80.009
  12   13   14   C3   C3   C3    120.001
  12   13   37   C3   C3   HC    159.996
  12   13   38   C3   C3   HC     80.006
  14   13   37   C3   C3   HC     80.004
  14   13   38   C3   C3   HC    159.993
  37   13   38   HC   C3   HC     79.990
  13   14   15   C3   C3   C3    120.001
  13   14   39   C3   C3   HC     80.004
  13   14   40   C3   C3   HC    160.002
  15   14   39   C3   C3   HC    159.996
  15   14   40   C3   C3   HC     79.997
  39   14   40   HC   C3   HC     79.999
  14   15   16   C3   C3   C3    120.001
  14   15   41   C3   C3   HC    159.996
  14   15   42   C3   C3   HC     80.006
  16   15   41   C3   C3   HC     80.004
  16   15   42   C3   C3   HC    159.993
  41   15   42   HC   C3   HC     79.990
  15   16   18   C3   C3   C3    120.001
  15   16   43   C3   C3   HC     80.004
  15   16   44   C3   C3   HC    160.002
  18   16   43   C3   C3   HC    159.996
  18   16   44   C3   C3   HC     79.997
  43   16   44   HC   C3   HC     79.999
   2   17    3   O3   C2   O2    119.992
   2   17    5   O3   C2   C3    120.003
   3   17    5   O2   C2   C3    120.004
  16   18   19   C3   C3   C3    119.998
  16   18   45   C3   C3   HC    160.004
  16   18   46   C3   C3   HC     80.006
  19   18   45   C3   C3   HC     79.998
  19   18   46   C3   C3   HC    159.996
  45   18   46   HC   C3   HC     79.998
  18   19   20   C3   C3   C3    119.998
  18   19   47   C3   C3   HC     79.998
  18   19   48   C3   C3   HC    160.007
  20   19   47   C3   C3   HC    160.004
  20   19   48   C3   C3   HC     79.995
  47   19   48   HC   C3   HC     80.009
  19   20   21   C3   C3   C3    120.001
  19   20   49   C3   C3   HC    159.996
  19   20   50   C3   C3   HC     80.006
  21   20   49   C3   C3   HC     80.004
  21   20   50   C3   C3   HC    159.993
  49   20   50   HC   C3   HC     79.990
  20   21   22   C3   C3   C3    120.001
  20   21   51   C3   C3   HC     79.995
  20   21   52   C3   C3   HC    160.002
  22   21   51   C3   C3   HC    160.004
  22   21   52   C3   C3   HC     79.997
  51   21   52   HC   C3   HC     80.007
  21   22   23   C3   C3   C3    120.001
  21   22   53   C3   C3   HC    159.996
  21   22   54   C3   C3   HC     80.006
  23   22   53   C3   C3   HC     80.004
  23   22   54   C3   C3   HC    159.993
  53   22   54   HC   C3   HC     79.990
  22   23   56   C3   C3   HC     90.001
  22   23   57   C3   C3   HC    179.974
  22   23   58   C3   C3   HC     90.004
  56   23   57   HC   C3   HC     90.000
  56   23   58   HC   C3   HC    179.974
  57   23   58   HC   C3   HC     89.995


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


CHIRAL ATOMS
  54   22   23   58      0.026