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2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidyl]ethanol
2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidyl]ethanol ID: AN-16669
CAS:779353-01-4
Supplier:AN PharmaTech Co Ltd

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SMILES:OCC[C@H]1N(CCCC1)c1nc2n(ncc2CC)c(NCc2c[n+]([O-])ccc2)c1	46926350
FORMULA: C21H28N6O2
MASS: 396.4860
EXACT MASS: 396.2273742
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2915     0.0000 
   N   3    3.0000     6.5574     0.0000 
   N   4    4.5826     7.0000     1.7321     0.0000 
   N   5    5.1962     6.0828     3.0000     1.7320     0.0000 
   N   6    4.5826     4.3589     3.4641     3.0000     1.7320     0.0000 
   N   7    6.1500     6.4418     3.9773     2.5575     0.9941     2.1709 
   N   8    5.1962     1.0000     6.0000     6.2450     5.1962     3.4641 
   C   9    2.0000     6.0000     1.0000     2.6458     3.6055     3.6056 
   C  10    1.7321     6.5574     1.7320     3.4641     4.5826     4.5826 
   C  11    2.6458     7.5498     2.0000     3.6055     5.0000     5.2915 
   C  12    3.6056     7.5498     1.0000     2.0000     3.6056     4.3589 
   C  13    3.4641     8.0000     1.7320     3.0000     4.5826     5.1962 
   C  14    1.7321     5.0000     1.7320     3.0000     3.4641     3.0000 
   C  15    3.6055     6.2450     1.0000     1.0001     2.0000     2.6458 
   C  16    1.0001     4.5826     2.6457     4.0000     4.3589     3.6055 
   C  17    3.4641     5.2915     1.7320     1.7321     1.7321     1.7321 
   C  18    4.3590     5.1962     2.6458     2.0000     1.0000     1.0000 
   C  19    5.2915     6.9282     2.6458     1.0000     1.0000     2.6457 
   C  20    6.2794     7.6942     3.5497     1.8227     1.6117     3.3392 
   C  21    6.8359     8.6561     3.9283     2.2533     2.5819     4.3138 
   C  22    6.7446     7.4289     4.2473     2.5961     1.6094     3.1209 
   C  23    4.0000     3.4641     3.6055     3.6056     2.6458     1.0001 
   C  24    7.8286     9.3893     4.9282     3.2470     3.3251     5.0311 
   C  25    4.5826     2.6457     4.5826     4.5826     3.4641     1.7321 
   C  26    4.3589     1.7320     5.0000     5.2915     4.3589     2.6458 
   C  27    5.5678     3.0000     5.2915     5.0000     3.6055     2.0000 
   C  28    6.2450     2.6458     6.2450     6.0000     4.5826     3.0000 
   C  29    6.0828     1.7320     6.5574     6.5574     5.2915     3.6056 
   H  30    2.3716     5.7153     0.8743     2.2146     3.0074     3.0074 
   H  31    1.1266     6.0148     2.0295     3.7221     4.6339     4.3998 
   H  32    1.6279     6.7707     2.3451     4.0761     5.1957     5.1245 
   H  33    2.4059     7.5383     2.5068     4.1713     5.4894     5.6350 
   H  34    3.1512     8.1542     2.5068     4.0024     5.4894     5.8749 
   H  35    4.1713     8.1542     1.5967     2.1943     3.8981     4.8281 
   H  36    4.0024     7.5383     1.0812     1.4332     3.1102     4.0506 
   H  37    3.7221     8.4844     2.3451     3.5889     5.1957     5.8078 
   H  38    4.0762     8.4844     2.0296     2.9562     4.6340     5.4396 
   H  39    2.3452     5.1441     1.4155     2.4267     2.8555     2.5563 
   H  40    2.0295     4.4225     2.1829     3.1671     3.3039     2.5564 
   H  41    1.5968     4.0522     2.8113     3.9399     4.0507     3.1102 
   H  42    1.0812     4.2191     3.2657     4.5875     4.8282     3.8982 
   H  43    2.9436     4.8399     1.8397     2.2901     2.2901     1.8397 
   H  44    0.6200     5.2100     3.6200     5.1928     5.7415     5.0105 
   H  45    5.1928     4.4726     4.0130     3.3533     1.8397     0.6200 
   H  46    6.2917     8.4133     3.3489     1.7284     2.4293     4.1283 
   H  47    7.0457     9.1710     4.0734     2.5120     3.1295     4.8538 
   H  48    7.3630     7.8591     4.8521     3.1773     2.2072     3.6187 
   H  49    3.5476     3.1021     3.6167     3.8982     3.1512     1.5968 
   H  50    3.5476     3.8917     2.9898     3.1102     2.4059     1.0813 
   H  51    7.9219     9.8049     4.9600     3.3616     3.7222     5.4506 
   H  52    8.4449     9.8673     5.5481     3.8647     3.8447     5.5201 
   H  53    7.7836     8.9970     4.9740     3.2486     3.0042     4.6564 
   H  54    3.7980     1.8397     4.7206     5.2100     4.4726     2.8292 
   H  55    5.8193     3.6200     5.2100     4.7206     3.2069     1.7732 
   H  56    6.8429     3.1408     6.7056     6.3328     4.8212     3.3533 
   H  57    6.6018     1.8396     7.1725     7.1725     5.8809     4.2101 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.4920     0.0000 
   C   9    4.5992     5.5678     0.0000 
   C  10    5.5764     6.2450     1.0000     0.0000 
   C  11    5.9754     7.2111     1.7320     1.0000     0.0000 
   C  12    4.5198     7.0000     1.7320     2.0000     1.7320     0.0000 
   C  13    5.5111     7.5498     2.0000     1.7320     1.0000     1.0000 
   C  14    4.4208     4.5826     1.0000     1.7320     2.6457     2.6457 
   C  15    2.9792     5.5678     1.7320     2.6457     2.9999     1.7320 
   C  16    5.2799     4.3589     1.7320     2.0000     3.0000     3.4641 
   C  17    2.6956     4.5826     2.0000     2.9999     3.6055     2.6457 
   C  18    1.8227     4.3589     3.0000     4.0000     4.5826     3.4641 
   C  19    1.6117     6.0828     3.4641     4.3589     4.5826     3.0000 
   C  20    1.6094     6.8012     4.4208     5.2799     5.4100     3.7404 
   C  21    2.5788     7.7779     4.8850     5.6378     5.5924     3.8628 
   C  22    0.9940     6.4838     5.0189     5.9446     6.1918     4.5869 
   C  23    3.1698     2.6457     3.4641     4.3589     5.1961     4.5826 
   C  24    3.0519     8.4750     5.8839     6.6355     6.5656     4.8337 
   C  25    3.7997     1.7320     4.3589     5.1961     6.0827     5.5678 
   C  26    4.7720     1.0000     4.5826     5.2915     6.2450     6.0000 
   C  27    3.6734     2.0000     5.1962     6.0828     6.9282     6.2450 
   C  28    4.5700     1.7321     6.0828     6.9282     7.8102     7.2111 
   C  29    5.4055     1.0000     6.2450     7.0000     7.9372     7.5498 
   H  30    3.9991     5.2004     0.6200     1.6199     2.2900     1.8397 
   H  31    5.6228     5.7557     1.0813     0.6200     1.5967     2.5068 
   H  32    6.1897     6.5415     1.5968     0.6200     1.0812     2.5068 
   H  33    6.4753     7.2795     2.0295     1.0812     0.6200     2.3451 
   H  34    6.4495     7.8279     2.3451     1.5967     0.6200     2.0295 
   H  35    4.7516     7.5856     2.3451     2.5068     2.0295     0.6200 
   H  36    3.9850     6.9193     2.0295     2.5068     2.3451     0.6200 
   H  37    6.1164     8.0746     2.5069     2.0296     1.0813     1.5967 
   H  38    5.5119     7.9887     2.5069     2.3451     1.5967     1.0813 
   H  39    3.8220     4.6148     1.0812     2.0295     2.8113     2.4059 
   H  40    4.2075     3.9716     1.5967     2.3451     3.2657     3.1512 
   H  41    4.9236     3.7689     2.0295     2.5068     3.4977     3.7220 
   H  42    5.7143     4.1190     2.3451     2.5068     3.4977     4.0761 
   H  43    3.2152     4.2029     1.7732     2.7430     3.4849     2.8292 
   H  44    6.6793     5.2330     2.6200     2.2901     3.1408     4.2100 
   H  45    1.9729     3.5192     4.2100     5.1927     5.8808     4.8708 
   H  46    2.6646     7.5714     4.3211     5.0441     4.9757     3.2450 
   H  47    3.1928     8.3121     5.0605     5.7337     5.5790     3.8527 
   H  48    1.4478     6.8951     5.6361     6.5566     6.7815     5.1519 
   H  49    3.7506     2.4059     3.3039     4.1189     5.0181     4.6148 
   H  50    3.0971     3.1512     2.8556     3.7688     4.5868     3.9716 
   H  51    3.5671     8.9117     5.9430     6.6258     6.4626     4.7398 
   H  52    3.4597     8.9360     6.5033     7.2543     7.1727     5.4408 
   H  53    2.5829     8.0621     5.8897     6.7027     6.7243     5.0031 
   H  54    4.9981     1.4158     4.2029     4.8399     5.8142     5.7153 
   H  55    3.1546     2.6200     5.2330     6.1647     6.9559     6.1257 
   H  56    4.6823     2.2901     6.6018     7.4716     8.3333     7.6540 
   H  57    5.9519     1.4158     6.8428     7.5792     8.5255     8.1660 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    2.6457     2.0000     0.0000 
   C  16    3.6055     1.0000     2.9999     0.0000 
   C  17    3.4641     1.7320     1.0000     2.6457     0.0000 
   C  18    4.3589     2.6458     1.7321     3.4641     1.0001     0.0000 
   C  19    4.0000     3.6055     1.7321     4.5826     2.0000     1.7320 
   C  20    4.7249     4.5992     2.6956     5.5764     2.9792     2.5575 
   C  21    4.7794     5.2320     3.2419     6.2295     3.7444     3.4783 
   C  22    5.5847     5.0189     3.3000     5.9446     3.3000     2.5961 
   C  23    5.2915     2.6457     3.0000     2.9999     2.0000     1.7321 
   C  24    5.7249     6.2083     4.2281     7.2025     4.6691     4.2883 
   C  25    6.2450     3.4641     4.0000     3.6055     3.0000     2.6458 
   C  26    6.5574     3.6055     4.5826     3.4641     3.6055     3.4641 
   C  27    7.0000     4.3589     4.5826     4.5826     3.6056     3.0000 
   C  28    7.9373     5.1962     5.5678     5.2915     4.5826     4.0000 
   C  29    8.1853     5.2915     6.0000     5.1961     5.0000     4.5826 
   H  30    2.3716     0.8743     1.2347     1.8396     1.3800     2.3801 
   H  31    2.3451     1.4156     2.8113     1.4332     2.9561     3.9400 
   H  32    2.0295     2.1829     3.2656     2.1944     3.5888     4.5875 
   H  33    1.5968     2.8113     3.4977     2.9561     4.0023     4.9969 
   H  34    1.0813     3.2657     3.4977     3.5889     4.1712     5.1332 
   H  35    1.0813     3.2657     2.1828     4.0761     3.1512     3.8917 
   H  36    1.5968     2.8113     1.4155     3.7220     2.4059     3.1021 
   H  37    0.6200     3.4978     3.2657     4.0024     4.0761     4.9780 
   H  38    0.6200     3.4978     2.8114     4.1713     3.7221     4.5430 
   H  39    2.9561     0.6200     1.4331     1.5968     1.1266     2.0783 
   H  40    3.5889     0.6200     2.1943     1.0812     1.6278     2.3875 
   H  41    4.0023     1.0812     2.9560     0.6199     2.4059     3.1022 
   H  42    4.1712     1.5968     3.5888     0.6200     3.1512     3.8918 
   H  43    3.5191     1.2347     1.4158     2.0698     0.6200     1.4158 
   H  44    4.0130     2.2901     4.2100     1.4158     4.0130     4.8708 
   H  45    5.7415     3.6200     3.1408     4.2100     2.2901     1.4158 
   H  46    4.1595     4.7283     2.7284     5.7283     3.3361     3.2183 
   H  47    4.7021     5.5099     3.5109     6.5096     4.1324     3.9761 
   H  48    6.1454     5.6361     3.9140     6.5566     3.9140     3.1773 
   H  49    5.2294     2.3875     3.1671     2.5563     2.1943     2.1829 
   H  50    4.6716     2.0783     2.4267     2.5563     1.4332     1.4156 
   H  51    5.5720     6.3605     4.3611     7.3603     4.9149     4.6447 
   H  52    6.3195     6.8170     4.8423     7.8091     5.2561     4.8263 
   H  53    5.9388     6.1154     4.1836     7.0954     4.4957     3.9966 
   H  54    6.1987     3.2069     4.4186     2.9435     3.4849     3.5192 
   H  55    6.9386     4.4726     4.4187     4.8212     3.4849     2.7431 
   H  56    8.4157     5.7415     5.9770     5.8808     5.0104     4.3433 
   H  57    8.7923     5.8808     6.6200     5.7414     5.6200     5.1927 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.9941     0.0000 
   C  21    1.7764     1.0001     0.0000 
   C  22    1.6094     0.9940     1.7764     0.0000 
   C  23    3.4641     4.2537     5.2002     4.1097     0.0000 
   C  24    2.6708     1.7321     1.0000     2.0846     5.9704     0.0000 
   C  25    4.3589     5.0699     6.0458     4.7843     1.0000     6.7505 
   C  26    5.1962     5.9705     6.9271     5.7480     1.7320     7.6748 
   C  27    4.5826     5.1351     6.1343     4.6626     1.7321     6.7200 
   C  28    5.5678     6.0810     7.0810     5.5444     2.6458     7.6211 
   C  29    6.2450     6.8500     7.8469     6.3945     3.0000     8.4507 
   H  30    2.9436     3.9219     4.4673     4.4610     2.9435     5.4581 
   H  31    4.5430     5.5020     5.9514     6.0863     4.0507     6.9513 
   H  32    4.9779     5.8947     6.2313     6.5646     4.8281     7.2267 
   H  33    5.1331     5.9865     6.1991     6.7415     5.4394     7.1764 
   H  34    4.9969     5.7692     5.8578     6.5984     5.8077     6.8060 
   H  35    3.1671     3.7768     3.7357     4.6908     5.1245     4.6630 
   H  36    2.4267     3.1288     3.2473     3.9940     4.3997     4.2235 
   H  37    4.5875     5.2759     5.2628     6.1586     5.8749     6.1816 
   H  38    3.9400     4.5612     4.4913     5.4743     5.6351     5.3970 
   H  39    2.9898     3.9838     4.6376     4.4008     2.3875     5.6069 
   H  40    3.6167     4.6030     5.3277     4.9029     2.0783     6.2753 
   H  41    4.3997     5.3842     6.1119     5.6571     2.4267     7.0598 
   H  42    5.1245     6.1156     6.8016     6.4299     3.1671     7.7658 
   H  43    2.6200     3.5979     4.3604     3.8842     1.7732     5.2887 
   H  44    5.8809     6.8717     7.4459     7.3079     4.3433     8.4367 
   H  45    2.8292     3.3657     4.3637     2.9651     1.4158     4.9822 
   H  46    1.4887     1.0813     0.6200     2.0449     4.9497     1.5967 
   H  47    2.2458     1.5968     0.6199     2.3930     5.7075     1.0812 
   H  48    2.2072     1.4478     1.9694     0.6200     4.6173     1.9634 
   H  49    3.8917     4.7393     5.6562     4.6686     0.6199     6.4681 
   H  50    3.1022     3.9703     4.8719     3.9679     0.6200     5.7021 
   H  51    2.9527     2.1114     1.1765     2.6323     6.3583     0.6199 
   H  52    3.2562     2.2900     1.6199     2.4672     6.4795     0.6199 
   H  53    2.5130     1.5200     1.1766     1.5906     5.6241     0.6200 
   H  54    5.2330     6.0711     6.9957     5.9478     1.8396     7.7962 
   H  55    4.2029     4.6721     5.6716     4.1318     1.8397     6.2061 
   H  56    5.8193     6.2463     7.2411     5.6260     3.1408     7.7105 
   H  57    6.8428     7.4246     8.4234     6.9350     3.6200     9.0029 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.0001     1.7321     0.0000 
   C  28    1.7321     2.0000     1.0000     0.0000 
   C  29    2.0000     1.7320     1.7321     1.0001     0.0000 
   H  30    3.8787     4.2029     4.6695     5.5843     5.8142     0.0000 
   H  31    4.8211     4.8263     5.7470     6.5470     6.5507     1.6309 
   H  32    5.6148     5.6193     6.5339     7.3422     7.3455     2.2128 
   H  33    6.2747     6.3409     7.1640     8.0067     8.0586     2.6367 
   H  34    6.7003     6.8637     7.5396     8.4268     8.5572     2.8867 
   H  35    6.1176     6.5860     6.7558     7.7334     8.1090     2.4530 
   H  36    5.3983     5.9239     5.9981     6.9829     7.3967     1.9444 
   H  37    6.8165     7.0887     7.5915     8.5194     8.7387     2.9379 
   H  38    6.6109     6.9906     7.3136     8.2728     8.5793     2.7884 
   H  39    3.3038     3.6167     4.1189     5.0181     5.2294     0.5869 
   H  40    2.8556     2.9898     3.7689     4.5869     4.6716     1.3134 
   H  41    2.9898     2.8556     3.9717     4.6716     4.5869     1.9444 
   H  42    3.6167     3.3039     4.6148     5.2294     5.0181     2.4530 
   H  43    2.7431     3.2069     3.4849     4.4187     4.7206     1.1972 
   H  44    4.8212     4.4726     5.8193     6.4222     6.1647     2.9788 
   H  45    1.8397     2.8292     1.7732     2.7431     3.4849     3.6056 
   H  46    5.8468     6.6814     6.0343     7.0070     7.7172     3.9342 
   H  47    6.5822     7.4392     6.7126     7.6687     8.4158     4.7020 
   H  48    5.2268     6.2083     5.0095     5.8391     6.7319     5.0806 
   H  49    1.0812     1.4155     2.0295     2.8113     2.9560     2.8581 
   H  50    1.5967     2.1829     2.3451     3.2657     3.5889     2.3254 
   H  51    7.1808     8.0798     7.2098     8.1313     8.9351     5.5681 
   H  52    7.2224     8.1654     7.1294     8.0005     8.8611     6.0738 
   H  53    6.3514     7.2999     6.2531     7.1282     7.9850     5.4171 
   H  54    1.4157     0.6200     2.2901     2.6200     2.2900     3.8856 
   H  55    1.4158     2.2901     0.6200     1.4158     2.2901     4.6695 
   H  56    2.2901     2.6200     1.4158     0.6200     1.4158     6.0828 
   H  57    2.6200     2.2901     2.2901     1.4158     0.6200     6.4222 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.5278     0.7846     0.0000 
   H  34    2.1652     1.5278     0.7971     0.0000 
   H  35    3.0557     2.9499     2.6463     2.1562     0.0000 
   H  36    2.9499     3.0556     2.9532     2.6463     0.7971     0.0000 
   H  37    2.6464     2.1562     1.5279     0.7848     1.5278     2.1652 
   H  38    2.9532     2.6463     2.1652     1.5278     0.7848     1.5279 
   H  39    1.8728     2.5703     3.0945     3.4208     3.0114     2.4432 
   H  40    1.9785     2.7656     3.4207     3.8856     3.7661     3.2325 
   H  41    1.9884     2.7727     3.5152     4.1032     4.3419     3.8881 
   H  42    1.9015     2.5913     3.3739     4.0618     4.6852     4.3419 
   H  43    2.5834     3.2887     3.8001     4.0838     3.3946     2.7169 
   H  44    1.7102     2.0750     2.8161     3.5955     4.7658     4.6187 
   H  45    5.0189     5.7400     6.2391     6.4566     5.3074     4.5177 
   H  46    5.3776     5.6320     5.5840     5.2378     3.1182     2.6311 
   H  47    6.1011     6.3056     6.1958     5.7822     3.6282     3.2597 
   H  48    6.7050     7.1765     7.3387     7.1731     5.2195     4.5495 
   H  49    3.7403     4.5337     5.1962     5.6371     5.1905     4.5140 
   H  50    3.4931     4.2580     4.8470     5.1962     4.5216     3.8099 
   H  51    6.9888     7.1979     7.0805     6.6497     4.4935     4.1504 
   H  52    7.5711     7.8444     7.7852     7.4007     5.2512     4.8335 
   H  53    6.9687     7.3081     7.3237     7.0137     4.9053     4.3838 
   H  54    4.3418     5.1263     5.8671     6.4285     6.3172     5.6990 
   H  55    5.8840     6.6547     7.2408     7.5562     6.6012     5.8234 
   H  56    7.1101     7.9028     8.5522     8.9467     8.1562     7.3908 
   H  57    7.1158     7.9079     8.6309     9.1450     8.7271     8.0164 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    3.5153     3.3740     0.0000 
   H  40    4.1033     4.0619     0.7971     0.0000 
   H  41    4.4504     4.5334     1.5278     0.7846     0.0000 
   H  42    4.5334     4.7505     2.1653     1.5278     0.7971     0.0000 
   H  43    4.1068     3.8679     0.7184     1.0202     1.7906     2.5480 
   H  44    4.2220     4.6305     2.9097     2.4959     1.9203     1.2045 
   H  45    6.3574     5.9514     3.1702     3.1702     3.6980     4.4782 
   H  46    4.6458     3.8777     4.1498     4.8713     5.6510     6.3136 
   H  47    5.1341     4.3436     4.9380     5.6657     6.4442     7.0994 
   H  48    6.7082     6.0043     5.0187     5.5093     6.2577     7.0348 
   H  49    5.7859     5.6293     2.2735     1.7757     1.9514     2.6413 
   H  50    5.2551     5.0193     1.7757     1.5517     2.0362     2.8195 
   H  51    5.9840     5.1891     5.7772     6.4848     7.2675     7.9423 
   H  52    6.7628     5.9736     6.2127     6.8702     7.6541     8.3677 
   H  53    6.4332     5.6654     5.5015     6.1215     6.9016     7.6356 
   H  54    6.7046     6.6654     3.3097     2.6100     2.3540     2.7288 
   H  55    7.5437     7.2049     4.1530     3.9169     4.2290     4.9258 
   H  56    9.0070     8.7252     5.5278     5.1395     5.2617     5.8365 
   H  57    9.3412     9.1922     5.8364     5.2617     5.1395     5.5278 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.4641     0.0000 
   H  45    2.4522     5.6083     0.0000 
   H  46    3.9391     6.9060     4.2649     0.0000 
   H  47    4.7361     7.6626     4.9395     0.7970     0.0000 
   H  48    4.4924     7.9244     3.3884     2.3802     2.5445     0.0000 
   H  49    1.7992     3.8376     2.0354     5.3591     6.1347     5.1944 
   H  50    1.1541     3.9475     1.6620     4.5641     5.3422     4.5207 
   H  51    5.5286     8.5374     5.4528     1.6343     0.8924     2.5684 
   H  52    5.8761     9.0520     5.4231     2.2127     1.6309     2.2010 
   H  53    5.1131     8.3807     4.5474     1.7879     1.5200     1.3715 
   H  54    3.0074     3.8787     3.1269     6.6995     7.4760     6.4456 
   H  55    3.4724     6.1235     1.3800     5.6174     6.2637     4.4453 
   H  56    4.9003     7.0323     3.0000     7.2184     7.8427     5.8601 
   H  57    5.3371     6.6486     4.0601     8.3093     8.9986     7.2473 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    6.8259     6.0444     0.0000 
   H  52    6.9958     6.2418     0.8768     0.0000 
   H  53    6.1519     5.4093     1.2400     0.8768     0.0000 
   H  54    1.3414     2.1355     8.1638     8.3141     7.4619     0.0000 
   H  55    2.2859     2.3980     6.7157     6.5921     5.7183     2.8059 
   H  56    3.3700     3.7574     8.2463     8.0502     7.1880     3.2400 
   H  57    3.5650     4.2079     9.4987     9.3976     8.5232     2.8059 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    1.6200     0.0000 
   H  57    2.8059     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.3949448163
   O   2   -0.6197679601
   N   3   -0.3119112737
   N   4   -0.2127101041
   N   5   -0.2002709211
   N   6   -0.3245661967
   N   7   -0.1714216162
   N   8   -0.1771278067
   C   9    0.0269024349
   C  10   -0.0342061934
   C  11   -0.0499574826
   C  12    0.0138033730
   C  13   -0.0371185470
   C  14   -0.0110418467
   C  15    0.1271476251
   C  16    0.0458882470
   C  17    0.0182127827
   C  18    0.1260134531
   C  19    0.1626667949
   C  20    0.0163546155
   C  21   -0.0255095685
   C  22    0.0551388124
   C  23    0.0413050462
   C  24   -0.0611018521
   C  25    0.0344069835
   C  26    0.1874609094
   C  27   -0.0457818740
   C  28    0.0036697049
   C  29    0.1828351892
   H  30    0.0500662754
   H  31    0.0283108558
   H  32    0.0283108558
   H  33    0.0266343072
   H  34    0.0266343072
   H  35    0.0464128083
   H  36    0.0464128083
   H  37    0.0280355459
   H  38    0.0280355459
   H  39    0.0305183342
   H  40    0.0305183342
   H  41    0.0557560443
   H  42    0.0557560443
   H  43    0.0686331232
   H  44    0.2093962526
   H  45    0.1477954791
   H  46    0.0312126567
   H  47    0.0312126567
   H  48    0.0851283695
   H  49    0.0513091719
   H  50    0.0513091719
   H  51    0.0232894597
   H  52    0.0232894597
   H  53    0.0232894597
   H  54    0.1392724345
   H  55    0.0624550862
   H  56    0.0677134249
   H  57    0.1389238142


BOND ANGLES
  16    1   44   C3   O3   HO    120.000
   9    3   12   C3  Npl   C3    120.001
   9    3   15   C3  Npl  Car    119.999
  12    3   15   C3  Npl  Car    120.001
  15    4   19  Car  Nar  Car    120.001
   7    5   18  Nar  Nar  Car    132.149
   7    5   19  Nar  Nar  Car    107.850
  18    5   19  Car  Nar  Car    120.001
  18    6   23  Car  Npl   C3    119.998
  18    6   45  Car  Npl   HC    120.002
  23    6   45   C3  Npl   HC    120.000
   5    7   22  Nar  Nar  Car    108.101
   2    8   26   O-  Nar  Car    120.001
   2    8   29   O-  Nar  Car    119.999
  26    8   29  Car  Nar  Car    120.001
   3    9   10  Npl   C3   C3    119.999
   3    9   14  Npl   C3   C3    120.001
   3    9   30  Npl   C3   HC     60.002
  10    9   14   C3   C3   C3    120.001
  10    9   30   C3   C3   HC    179.974
  14    9   30   C3   C3   HC     59.998
   9   10   11   C3   C3   C3    120.001
   9   10   31   C3   C3   HC     80.004
   9   10   32   C3   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   13   C3   C3   C3    120.001
  10   11   33   C3   C3   HC     79.997
  10   11   34   C3   C3   HC    159.996
  13   11   33   C3   C3   HC    160.002
  13   11   34   C3   C3   HC     80.004
  33   11   34   HC   C3   HC     79.999
   3   12   13  Npl   C3   C3    120.001
   3   12   35  Npl   C3   HC    159.996
   3   12   36  Npl   C3   HC     79.997
  13   12   35   C3   C3   HC     80.004
  13   12   36   C3   C3   HC    160.002
  35   12   36   HC   C3   HC     79.999
  11   13   12   C3   C3   C3    119.999
  11   13   37   C3   C3   HC     80.006
  11   13   38   C3   C3   HC    159.996
  12   13   37   C3   C3   HC    159.996
  12   13   38   C3   C3   HC     80.006
  37   13   38   HC   C3   HC     79.990
   9   14   16   C3   C3   C3    120.001
   9   14   39   C3   C3   HC     79.997
   9   14   40   C3   C3   HC    160.004
  16   14   39   C3   C3   HC    160.002
  16   14   40   C3   C3   HC     79.995
  39   14   40   HC   C3   HC     80.007
   3   15    4  Npl  Car  Nar    120.001
   3   15   17  Npl  Car  Car    120.001
   4   15   17  Nar  Car  Car    119.998
   1   16   14   O3   C3   C3    120.001
   1   16   41   O3   C3   HC    159.999
   1   16   42   O3   C3   HC     79.990
  14   16   41   C3   C3   HC     80.000
  14   16   42   C3   C3   HC    160.009
  41   16   42   HC   C3   HC     80.009
  15   17   18  Car  Car  Car    119.998
  15   17   43  Car  Car   HC    120.002
  18   17   43  Car  Car   HC    120.000
   5   18    6  Nar  Car  Npl    120.001
   5   18   17  Nar  Car  Car    120.001
   6   18   17  Npl  Car  Car    119.998
   4   19    5  Nar  Car  Nar    120.001
   4   19   20  Nar  Car  Car    132.149
   5   19   20  Nar  Car  Car    107.850
  19   20   21  Car  Car   C3    125.950
  19   20   22  Car  Car  Car    108.101
  21   20   22   C3  Car  Car    125.949
  20   21   24  Car   C3   C3    120.000
  20   21   46  Car   C3   HC     79.995
  20   21   47  Car   C3   HC    159.996
  24   21   46   C3   C3   HC    160.005
  24   21   47   C3   C3   HC     80.004
  46   21   47   HC   C3   HC     80.001
   7   22   20  Nar  Car  Car    108.098
   7   22   48  Nar  Car   HC    125.951
  20   22   48  Car  Car   HC    125.951
   6   23   25  Npl   C3  Car    119.998
   6   23   49  Npl   C3   HC    160.007
   6   23   50  Npl   C3   HC     79.998
  25   23   49  Car   C3   HC     79.995
  25   23   50  Car   C3   HC    160.004
  49   23   50   HC   C3   HC     80.009
  21   24   51   C3   C3   HC     89.994
  21   24   52   C3   C3   HC    179.974
  21   24   53   C3   C3   HC     89.995
  51   24   52   HC   C3   HC     90.009
  51   24   53   HC   C3   HC    179.974
  52   24   53   HC   C3   HC     90.002
  23   25   26   C3  Car  Car    120.001
  23   25   27   C3  Car  Car    119.998
  26   25   27  Car  Car  Car    120.001
   8   26   25  Nar  Car  Car    120.001
   8   26   54  Nar  Car   HC    120.002
  25   26   54  Car  Car   HC    119.998
  25   27   28  Car  Car  Car    119.998
  25   27   55  Car  Car   HC    120.000
  28   27   55  Car  Car   HC    120.002
  27   28   29  Car  Car  Car    119.998
  27   28   56  Car  Car   HC    120.002
  29   28   56  Car  Car   HC    120.000
   8   29   28  Nar  Car  Car    120.001
   8   29   57  Nar  Car   HC    120.001
  28   29   57  Car  Car   HC    119.998


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


CHIRAL ATOMS
  56   28   29   57      0.026