Sign In Join Free

Products Information

4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate ID: AN-14276
CAS:5633-20-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OC(C1CCCCC1)(c1ccccc1)C(=O)OCC#CCN(CC)CC	4634
FORMULA: C22H31NO3
MASS: 357.4864
EXACT MASS: 357.2303939
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    2.6457     1.7321     0.0000 
   N   4    6.9282     4.3589     5.5677     0.0000 
   C   5    1.4142     1.5060     2.3942     5.5742     0.0000 
   C   6    1.5060     2.4494     3.3460     6.1861     1.0000     0.0000 
   C   7    2.3942     0.8965     2.4495     4.5769     1.0000     1.7320 
   C   8    1.0000     1.7321     1.7320     6.0828     1.0000     1.7320 
   C   9    3.1196     1.7526     3.4252     4.2449     1.7320     2.0000 
   C  10    2.5036     2.8753     4.1144     5.9447     1.7320     1.0000 
   C  11    3.1623     2.6084     4.1468     5.0215     2.0000     1.7320 
   C  12    1.4142     2.3942     1.5060     6.7028     2.0000     2.6457 
   C  13    2.0000     1.0001     1.0000     5.2915     1.4142     2.3942 
   C  14    2.3942     2.4496     0.8966     6.4600     2.6457     3.4641 
   C  15    1.5060     3.3461     2.4495     7.6845     2.6457     3.0000 
   C  16    3.1196     3.4253     1.7527     7.2568     3.6055     4.3589 
   C  17    2.5036     4.1144     2.8754     8.3654     3.6055     4.0000 
   C  18    3.1623     4.1469     2.6084     8.1722     4.0000     4.5826 
   C  19    3.6056     1.0000     2.0000     3.6055     2.5036     3.4252 
   C  20    4.3589     1.7320     3.0000     2.6457     3.0880     3.8730 
   C  21    6.0828     3.6055     5.0000     1.0000     4.6981     5.2474 
   C  22    7.8103     5.2915     6.5575     1.0001     6.4296     6.9668 
   C  23    7.0000     4.3589     5.2915     1.0000     5.7275     6.4600 
   C  24    5.1962     2.6457     4.0000     1.7320     3.8476     4.5020 
   C  25    7.9373     5.2915     6.0828     1.7320     6.6936     7.4474 
   C  26    8.6603     6.0828     7.2111     1.7321     7.3034     7.8910 
   H  27    1.6847     0.9791     1.8299     5.2550     0.6200     1.6199 
   H  28    2.9527     0.7420     2.4738     3.9825     1.5968     2.3451 
   H  29    2.2716     0.4250     1.8326     4.6762     1.0813     2.0295 
   H  30    0.9207     2.5786     3.1348     6.5901     1.0813     0.6200 
   H  31    1.6769     3.0676     3.8703     6.7374     1.5968     0.6200 
   H  32    3.7177     2.2564     3.9712     3.9404     2.3452     2.5069 
   H  33    3.4434     1.5265     3.2585     3.6828     2.0296     2.5068 
   H  34    2.4394     3.3451     4.4133     6.5647     2.0296     1.0813 
   H  35    3.0837     3.4000     4.7158     6.0901     2.3452     1.5968 
   H  36    3.5267     3.2266     4.7380     5.3985     2.5069     2.0296 
   H  37    3.7459     2.8319     4.4786     4.6015     2.5069     2.3451 
   H  38    0.6200     3.1408     2.8292     7.4716     2.0194     2.0847 
   H  39    2.6815     2.0584     0.3382     5.8821     2.6009     3.5192 
   H  40    1.2564     3.5574     2.9210     7.9157     2.6009     2.7431 
   H  41    3.6974     3.6774     1.9464     7.2321     4.0601     4.8708 
   H  42    2.8388     4.6841     3.4938     8.9645     4.0601     4.3433 
   H  43    3.7556     4.7302     3.1360     8.6709     4.6200     5.1927 
   H  44    4.1347     1.5967     2.1943     3.4019     3.1020     4.0382 
   H  45    3.4019     1.0812     1.4332     4.1346     2.5055     3.4879 
   H  46    5.7470     3.4019     4.9303     1.5967     4.3406     4.8045 
   H  47    6.5339     4.1346     5.5866     1.0812     5.1310     5.6006 
   H  48    7.4597     5.0192     6.3974     1.0813     6.0604     6.5347 
   H  49    8.2506     5.7858     7.1127     1.5968     6.8539     7.3312 
   H  50    6.9001     4.2580     5.0016     1.5968     5.6940     6.4920 
   H  51    6.3804     3.7402     4.7175     1.0812     5.1090     5.8509 
   H  52    8.1613     5.5256     6.4560     1.5200     6.8680     7.5637 
   H  53    8.5255     5.8808     6.6018     2.2901     7.2971     8.0611 
   H  54    7.7565     5.1222     5.7523     2.1114     6.5732     7.3815 
   H  55    8.9863     6.4560     7.6700     2.1115     7.6062     8.1340 
   H  56    9.2024     6.6018     7.6541     2.2901     7.8603     8.4727 
   H  57    8.3675     5.7523     6.7780     1.5201     7.0424     7.6904 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.6457     0.0000 
   C  10    2.0000     2.6457     1.7320     0.0000 
   C  11    1.7320     3.0000     1.0000     1.0000     0.0000 
   C  12    2.6457     1.0000     3.6055     3.6055     4.0000     0.0000 
   C  13    1.5060     1.0000     2.5036     3.1196     3.1623     1.4142 
   C  14    3.0000     1.7320     4.0000     4.3589     4.5826     1.0000 
   C  15    3.4641     1.7320     4.3589     4.0000     4.5826     1.0000 
   C  16    4.0000     2.6457     5.0000     5.2915     5.5678     1.7320 
   C  17    4.3589     2.6457     5.2915     5.0000     5.5678     1.7320 
   C  18    4.5826     3.0000     5.5678     5.5678     6.0000     2.0000 
   C  19    1.7527     2.6458     2.3108     3.7416     3.2869     3.1197 
   C  20    2.1466     3.4641     2.2680     3.9415     3.2569     4.0576 
   C  21    3.6986     5.2915     3.2789     4.9606     4.0268     5.9940 
   C  22    5.4299     7.0000     4.9823     6.6239     5.6586     7.6590 
   C  23    4.7623     6.0828     4.6350     6.3668     5.5147     6.5724 
   C  24    2.8537     4.3589     2.6358     4.3671     3.5230     5.0196 
   C  25    5.7400     7.0000     5.6349     7.3667     6.5124     7.4294 
   C  26    6.3049     7.8103     5.9238     7.5900     6.6347     8.4060 
   H  27    0.8743     0.8743     1.8397     2.2900     2.3716     1.7732 
   H  28    0.6200     2.1829     1.0812     2.5068     2.0295     2.9967 
   H  29    0.6200     1.4156     1.5967     2.5068     2.3451     2.1997 
   H  30    2.0295     1.4156     2.5068     1.5967     2.3451     2.1997 
   H  31    2.3451     2.1829     2.5068     1.0812     2.0295     2.9967 
   H  32    1.5968     3.2658     0.6201     2.0295     1.0813     4.2226 
   H  33    1.0813     2.8114     0.6200     2.3451     1.5967     3.6998 
   H  34    2.5068     2.8114     2.3451     0.6200     1.5967     3.6998 
   H  35    2.5069     3.2658     2.0295     0.6201     1.0813     4.2226 
   H  36    2.3451     3.4978     1.5967     1.0813     0.6200     4.4927 
   H  37    2.0296     3.4978     1.0813     1.5967     0.6200     4.4927 
   H  38    2.9806     1.4158     3.7360     3.0692     3.7717     1.3894 
   H  39    2.7431     1.8397     3.7289     4.3318     4.4187     1.4158 
   H  40    3.5192     1.8397     4.3318     3.7289     4.4187     1.4158 
   H  41    4.3433     3.1408     5.3371     5.7745     5.9770     2.2901 
   H  42    4.8708     3.1408     5.7745     5.3371     5.9770     2.2901 
   H  43    5.1927     3.6200     6.1810     6.1810     6.6200     2.6200 
   H  44    2.3726     3.1512     2.8846     4.3588     3.8738     3.4983 
   H  45    1.9694     2.4059     2.7143     3.9566     3.6408     2.7017 
   H  46    3.3534     5.0193     2.8095     4.4420     3.4837     5.7918 
   H  47    4.1398     5.7859     3.6039     5.2170     4.2460     6.5288 
   H  48    5.0664     6.6942     4.5370     6.1334     5.1536     7.4092 
   H  49    5.8585     7.4737     5.3330     6.9185     5.9340     8.1693 
   H  50    4.7667     5.9495     4.7693     6.4940     5.6984     6.3539 
   H  51    4.1472     5.4657     4.0530     5.7845     4.9556     5.9705 
   H  52    5.8901     7.2530     5.6796     7.4009     6.5037     7.7487 
   H  53    6.3497     7.5792     6.2548     7.9866     7.1313     7.9775 
   H  54    5.6542     6.7943     5.6581     7.3845     6.5798     7.1498 
   H  55    6.6065     8.1703     6.1437     7.7628     6.7863     8.8122 
   H  56    6.8646     8.3334     6.5163     8.1930     7.2432     8.8941 
   H  57    6.0520     7.4844     5.7625     7.4648     6.5387     8.0272 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5060     0.0000 
   C  15    2.3942     1.7320     0.0000 
   C  16    2.5036     1.0000     2.0000     0.0000 
   C  17    3.1196     2.0000     1.0000     1.7320     0.0000 
   C  18    3.1623     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  19    1.7321     2.8755     4.1144     3.7417     4.7603     4.6040 
   C  20    2.6458     3.8730     5.0391     4.7397     5.7321     5.6029 
   C  21    4.5826     5.8706     6.9513     6.7374     7.6973     7.6016 
   C  22    6.2450     7.4475     8.6323     8.2538     9.3369     9.1642 
   C  23    5.1962     6.1861     7.5710     6.8895     8.1558     7.8478 
   C  24    3.6056     4.8716     5.9880     5.7383     6.7121     6.6022 
   C  25    6.0828     6.9668     8.4293     7.5982     8.9582     8.5784 
   C  26    7.0000     8.1076     9.3941     8.8540    10.0454     9.7970 
   H  27    0.8310     2.2146     2.6008     3.2069     3.4849     3.7289 
   H  28    1.6769     3.1671     3.8917     4.1528     4.7287     4.8385 
   H  29    0.9207     2.4267     3.1022     3.4240     3.9317     4.0630 
   H  30    2.2716     3.1022     2.4267     3.9317     3.4240     4.0630 
   H  31    2.9527     3.8917     3.1671     4.7287     4.1528     4.8385 
   H  32    3.0837     4.5876     4.9780     5.5867     5.9115     6.1775 
   H  33    2.4394     3.9400     4.5430     4.9304     5.4243     5.5909 
   H  34    3.4434     4.5430     3.9400     5.4243     4.9304     5.5909 
   H  35    3.7177     4.9780     4.5876     5.9115     5.5867     6.1775 
   H  36    3.7459     5.1332     4.9969     6.1073     5.9933     6.4873 
   H  37    3.5267     4.9969     5.1332     5.9933     6.1073     6.4873 
   H  38    2.3716     2.3796     1.0605     2.9307     2.0127     2.7898 
   H  39    1.2564     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  40    2.6815     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  41    2.8388     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  42    3.6974     2.6200     1.4158     2.2901     0.6201     1.4158 
   H  43    3.7556     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  44    2.1829     3.0908     4.4979     3.8550     5.0536     4.7806 
   H  45    1.4155     2.3262     3.7011     3.1500     4.2672     4.0400 
   H  46    4.3998     5.7708     6.7187     6.6824     7.5162     7.5000 
   H  47    5.1245     6.4487     7.4709     7.3304     8.2441     8.1807 
   H  48    5.9981     7.2748     8.3640     8.1244     9.1126     9.0036 
   H  49    6.7558     7.9979     9.1319     8.8231     9.8627     9.7212 
   H  50    5.0181     5.8861     7.3533     6.5285     7.8770     7.5048 
   H  51    4.5869     5.6139     6.9677     6.3473     7.5711     7.2932 
   H  52    6.3723     7.3486     8.7475     8.0274     9.3249     8.9953 
   H  53    6.6486     7.4771     8.9761     8.0687     9.4745     9.0572 
   H  54    5.8449     6.6211     8.1459     7.1969     8.6204     8.1873 
   H  55    7.3996     8.5643     9.7910     9.3406    10.4768    10.2692 
   H  56    7.4970     8.5501     9.8877     9.2609    10.5085    10.2189 
   H  57    6.6344     7.6739     9.0224     8.3850     9.6345     9.3422 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.9999     2.0000     0.0000 
   C  22    4.5826     3.6056     1.7321     0.0000 
   C  23    3.4641     2.6457     1.7320     1.7321     0.0000 
   C  24    2.0000     1.0000     1.0000     2.6458     2.0000     0.0000 
   C  25    4.3589     3.6055     2.6457     2.0000     1.0000     3.0000 
   C  26    5.2915     4.3589     2.6458     1.0000     2.0000     3.4641 
   H  27    1.9710     2.6745     4.4372     6.1550     5.3173     3.5243 
   H  28    1.2639     1.5285     3.1327     4.8580     4.1435     2.2528 
   H  29    1.4228     2.0874     3.8760     5.5857     4.7305     2.9479 
   H  30    3.5785     4.1587     5.6809     7.4107     6.7894     4.8769 
   H  31    4.0452     4.4783     5.7827     7.4890     7.0465     5.0742 
   H  32    2.6335     2.3490     2.9467     4.5945     4.4484     2.4699 
   H  33    1.8376     1.6603     2.7415     4.4657     4.0287     2.0338 
   H  34    4.2595     4.5250     5.5805     7.2407     6.9796     4.9808 
   H  35    4.2091     4.2959     5.0924     6.6953     6.5959     4.6037 
   H  36    3.8997     3.8194     4.3985     5.9602     5.9633     3.9959 
   H  37    3.3500     3.1314     3.6015     5.1727     5.1763     3.2231 
   H  38    4.0601     4.8708     6.6486     8.3705     7.4970     5.7415 
   H  39    2.3304     3.3300     5.3296     6.8744     5.5799     4.3298 
   H  40    4.4115     5.2844     7.1311     8.8388     7.8741     6.1959 
   H  41    3.8363     4.8147     6.7903     8.2321     6.7848     5.8004 
   H  42    5.3616     6.3259     8.2799     9.9315     8.7692     7.2998 
   H  43    5.1357     6.1356     8.1354     9.6672     8.3015     7.1355 
   H  44    0.6200     1.0813     2.9561     4.3998     3.1022     1.9884 
   H  45    0.6200     1.5968     3.5888     5.1245     3.8917     2.5913 
   H  46    2.9561     1.9884     0.6200     2.1829     2.3451     1.0813 
   H  47    3.5888     2.5913     0.6200     1.4155     2.0295     1.5968 
   H  48    4.3997     3.4019     1.4156     0.6200     2.0295     2.4059 
   H  49    5.1245     4.1346     2.1829     0.6199     2.3451     3.1512 
   H  50    3.3038     2.6202     2.1829     2.3452     0.6200     2.1944 
   H  51    2.8556     2.0259     1.4155     2.0295     0.6200     1.4332 
   H  52    4.6402     3.8024     2.5121     1.4956     1.1766     3.0634 
   H  53    4.9340     4.2100     3.2380     2.3716     1.6200     3.6200 
   H  54    4.1517     3.5086     2.9083     2.5559     1.1766     3.0634 
   H  55    5.7166     4.7546     2.9083     1.1766     2.5559     3.8121 
   H  56    5.7745     4.8708     3.2380     1.6200     2.3716     4.0131 
   H  57    4.9080     4.0203     2.5121     1.1766     1.4956     3.1995 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7321     0.0000 
   H  27    6.2609     6.9864     0.0000 
   H  28    5.1201     5.7137     1.3135     0.0000 
   H  29    5.6764     6.4066     0.5870     0.7971     0.0000 
   H  30    7.7622     8.3111     1.6309     2.6463     2.1562     0.0000 
   H  31    8.0379     8.4284     2.2128     2.9532     2.6463     0.7971 
   H  32    5.4435     5.5636     2.4531     1.5279     2.1653     3.0558 
   H  33    5.0276     5.3842     1.9445     0.7847     1.5279     2.9499 
   H  34    7.9793     8.2086     2.6367     3.0557     2.9499     1.5279 
   H  35    7.5936     7.6801     2.8867     2.9499     3.0558     2.1653 
   H  36    6.9540     6.9513     2.9379     2.6463     2.9532     2.6464 
   H  37    6.1642     6.1611     2.7884     2.1562     2.6464     2.9532 
   H  38    8.4157     9.2024     2.2173     3.5163     2.7961     1.4727 
   H  39    6.3505     7.5135     2.0699     2.7987     2.1323     3.2553 
   H  40    8.7640     9.6400     2.7014     4.0149     3.2553     2.1323 
   H  41    7.4315     8.7728     3.6056     4.4183     3.7415     4.4777 
   H  42    9.5763    10.6508     4.0017     5.2733     4.4777     3.7415 
   H  43    8.9953    10.2692     4.3433     5.4322     4.6637     4.6637 
   H  44    3.9317     5.0193     2.5460     1.8678     2.0217     4.1690 
   H  45    4.7287     5.7859     1.9056     1.6331     1.4715     3.5330 
   H  46    3.2657     3.1512     4.1491     2.8364     3.6171     5.2745 
   H  47    2.8113     2.4059     4.9200     3.6068     4.3757     6.0713 
   H  48    2.5068     1.5967     5.8334     4.5222     5.2801     7.0061 
   H  49    2.5068     1.0812     6.6168     5.3080     6.0584     7.8030 
   H  50    1.0812     2.5069     5.2342     4.1485     4.6543     6.7709 
   H  51    1.5967     2.5068     4.6974     3.5277     4.1106     6.1728 
   H  52    0.6200     1.1121     6.4769     5.2752     5.8898     7.9196 
   H  53    0.6200     1.8397     6.8541     5.7296     6.2713     8.3686 
   H  54    0.6200     2.3521     6.1006     5.0370     5.5247     7.6520 
   H  55    2.3521     0.6200     7.3286     6.0338     6.7573     8.5844 
   H  56    1.8397     0.6200     7.5225     6.2658     6.9391     8.8801 
   H  57    1.1121     0.6200     6.6843     5.4456     6.0989     8.0763 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.9499     0.0000 
   H  33    3.0557     0.7971     0.0000 
   H  34    0.7847     2.6463     2.9532     0.0000 
   H  35    1.5279     2.1562     2.6463     0.7971     0.0000 
   H  36    2.1562     1.5278     2.1652     1.5278     0.7847     0.0000 
   H  37    2.6463     0.7847     1.5278     2.1652     1.5278     0.7970 
   H  38    2.1511     4.3364     4.0430     2.9340     3.6270     4.1141 
   H  39    4.0149     4.2850     3.5832     4.5963     4.9408     5.0008 
   H  40    2.7987     4.9408     4.5963     3.5832     4.2850     4.7719 
   H  41    5.2733     5.9017     5.2029     5.9462     6.3937     6.5381 
   H  42    4.4183     6.3937     5.9462     5.2029     5.9017     6.3648 
   H  43    5.4322     6.7889     6.1911     6.1911     6.7889     7.1062 
   H  44    4.6579     3.1491     2.3667     4.8794     4.8177     4.4806 
   H  45    4.0984     3.1177     2.3248     4.4198     4.4762     4.2607 
   H  46    5.3132     2.4134     2.3270     5.0596     4.5345     3.8212 
   H  47    6.1050     3.1879     3.1230     5.8322     5.2798     4.5459 
   H  48    7.0352     4.1074     4.0572     6.7457     6.1706     5.4220 
   H  49    7.8292     4.8959     4.8538     7.5287     6.9392     6.1825 
   H  50    7.0945     4.6601     4.1509     7.0959     6.7749     6.1877 
   H  51    6.4412     3.9020     3.4408     6.3940     6.0358     5.4263 
   H  52    8.1375     5.4236     5.0908     8.0192     7.5793     6.9033 
   H  53    8.6535     6.0613     5.6471     8.5991     8.2124     7.5695 
   H  54    7.9852     5.5333     5.0405     7.9874     7.6582     7.0590 
   H  55    8.6486     5.7345     5.6371     8.3767     7.8048     7.0545 
   H  56    9.0174     6.1693     5.9668     8.8123     8.2925     7.5670 
   H  57    8.2490     5.4581     5.1934     8.0847     7.6040     6.9025 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.3605     0.0000 
   H  39    4.7719     2.7905     0.0000 
   H  40    5.0008     0.6597     2.8060     0.0000 
   H  41    6.3648     3.5394     1.6200     3.2401     0.0000 
   H  42    6.5381     2.2750     3.2401     1.6200     2.8060     0.0000 
   H  43    7.1062     3.3499     2.8059     2.8059     1.6200     1.6200 
   H  44    3.8939     4.5512     2.4943     4.8498     3.8497     5.6674 
   H  45    3.7869     3.7861     1.7516     4.0613     3.2212     4.8787 
   H  46    3.0256     6.3323     5.2667     6.8495     6.7918     8.0813 
   H  47    3.7574     7.1147     5.9188     7.6213     7.3969     8.8186 
   H  48    4.6432     8.0360     6.7238     8.5326     8.1490     9.6955 
   H  49    5.4115     8.8238     7.4340     9.3132     8.8178    10.4510 
   H  50    5.4174     7.3639     5.2703     7.6972     6.3793     8.4951 
   H  51    4.6482     6.8793     5.0139     7.2620     6.2730     8.1821 
   H  52    6.1069     8.6658     6.7388     9.0492     7.8941     9.9396 
   H  53    6.7785     8.9941     6.8581     9.3269     7.8697    10.0940 
   H  54    6.2824     8.2050     6.0014     8.5144     6.9932     9.2403 
   H  55    6.2773     9.5449     7.9801    10.0080     9.2844    11.0760 
   H  56    6.7757     9.7341     7.9471    10.1545     9.1469    11.1186 
   H  57    6.1060     8.8901     7.0705     9.2989     8.2760    10.2455 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    5.2697     0.0000 
   H  45    4.5544     0.7971     0.0000 
   H  46    8.0569     3.0407     3.5710     0.0000 
   H  47    8.7225     3.5710     4.1868     0.7971     0.0000 
   H  48    9.5290     4.2994     4.9751     1.7320     0.9350     0.0000 
   H  49   10.2339     4.9751     5.6824     2.5291     1.7320     0.7971 
   H  50    7.9303     2.8556     3.6522     2.7657     2.5703     2.6463 
   H  51    7.7623     2.5232     3.3039     1.9785     1.8727     2.1561 
   H  52    9.4345     4.2724     5.0646     3.1165     2.5410     2.0635 
   H  53    9.4530     4.4811     5.2763     3.8564     3.3547     2.9379 
   H  54    8.5784     3.6650     4.4543     3.5194     3.1810     3.0132 
   H  55   10.7563     5.4896     6.2381     3.3355     2.5475     1.6343 
   H  56   10.6724     5.4603     6.2413     3.7599     3.0231     2.2128 
   H  57    9.7970     4.5846     5.3673     3.0828     2.4199     1.7880 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.9532     0.0000 
   H  51    2.6462     0.7971     0.0000 
   H  52    1.9400     1.5201     1.7880     0.0000 
   H  53    2.7883     1.6309     2.2128     0.8768     0.0000 
   H  54    3.0941     0.8923     1.6343     1.2400     0.8768     0.0000 
   H  55    0.8924     3.0942     3.0132     1.7321     2.4324     2.9721 
   H  56    1.6309     2.7884     2.9379     1.2733     1.7321     2.4324 
   H  57    1.5200     1.9401     2.0635     0.4921     1.2733     1.7321 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3730285379
   O   2   -0.4494566219
   O   3   -0.2471455587
   N   4   -0.2920557642
   C   5    0.0026157342
   C   6   -0.0467432978
   C   7   -0.0467432978
   C   8    0.1901775175
   C   9   -0.0526933788
   C  10   -0.0526933788
   C  11   -0.0530369225
   C  12   -0.0050742009
   C  13    0.3449389155
   C  14   -0.0553036113
   C  15   -0.0553036113
   C  16   -0.0613985107
   C  17   -0.0613985107
   C  18   -0.0617391553
   C  19    0.1529234880
   C  20   -0.0600558722
   C  21    0.0609702782
   C  22   -0.0030788434
   C  23   -0.0030788434
   C  24   -0.0833348146
   C  25   -0.0523308393
   C  26   -0.0523308393
   H  27    0.0337352495
   H  28    0.0269058363
   H  29    0.0269058363
   H  30    0.0269058363
   H  31    0.0269058363
   H  32    0.0265383217
   H  33    0.0265383217
   H  34    0.0265383217
   H  35    0.0265383217
   H  36    0.0265286791
   H  37    0.0265286791
   H  38    0.2113462238
   H  39    0.0621324760
   H  40    0.0621324760
   H  41    0.0617677076
   H  42    0.0617677076
   H  43    0.0617583654
   H  44    0.0837791173
   H  45    0.0837791173
   H  46    0.0562675272
   H  47    0.0562675272
   H  48    0.0424068849
   H  49    0.0424068849
   H  50    0.0424068849
   H  51    0.0424068849
   H  52    0.0242005755
   H  53    0.0242005755
   H  54    0.0242005755
   H  55    0.0242005755
   H  56    0.0242005755
   H  57    0.0242005755


BOND ANGLES
   8    1   38   C3   O3   HO    120.002
  13    2   19   C2   O3   C3    119.998
  21    4   22   C3   N3   C3    119.998
  21    4   23   C3   N3   C3    120.001
  22    4   23   C3   N3   C3    120.001
   6    5    7   C3   C3   C3    119.999
   6    5    8   C3   C3   C3    120.001
   6    5   27   C3   C3   HC    179.974
   7    5    8   C3   C3   C3    120.001
   7    5   27   C3   C3   HC     60.002
   8    5   27   C3   C3   HC     59.998
   5    6   10   C3   C3   C3    120.001
   5    6   30   C3   C3   HC     80.004
   5    6   31   C3   C3   HC    160.002
  10    6   30   C3   C3   HC    159.996
  10    6   31   C3   C3   HC     79.997
  30    6   31   HC   C3   HC     79.999
   5    7    9   C3   C3   C3    120.001
   5    7   28   C3   C3   HC    160.002
   5    7   29   C3   C3   HC     80.004
   9    7   28   C3   C3   HC     79.997
   9    7   29   C3   C3   HC    159.996
  28    7   29   HC   C3   HC     79.999
   1    8    5   O3   C3   C3     90.000
   1    8   12   O3   C3  Car     90.000
   1    8   13   O3   C3   C2    179.974
   5    8   12   C3   C3  Car    179.974
   5    8   13   C3   C3   C2     90.000
  12    8   13  Car   C3   C2     90.000
   7    9   11   C3   C3   C3    120.001
   7    9   32   C3   C3   HC    159.999
   7    9   33   C3   C3   HC     80.006
  11    9   32   C3   C3   HC     80.001
  11    9   33   C3   C3   HC    159.993
  32    9   33   HC   C3   HC     79.993
   6   10   11   C3   C3   C3    120.001
   6   10   34   C3   C3   HC     80.006
   6   10   35   C3   C3   HC    159.999
  11   10   34   C3   C3   HC    159.993
  11   10   35   C3   C3   HC     80.001
  34   10   35   HC   C3   HC     79.993
   9   11   10   C3   C3   C3    119.999
   9   11   36   C3   C3   HC    159.996
   9   11   37   C3   C3   HC     80.006
  10   11   36   C3   C3   HC     80.006
  10   11   37   C3   C3   HC    159.996
  36   11   37   HC   C3   HC     79.990
   8   12   14   C3  Car  Car    120.001
   8   12   15   C3  Car  Car    120.001
  14   12   15  Car  Car  Car    119.999
   2   13    3   O3   C2   O2    120.001
   2   13    8   O3   C2   C3    119.998
   3   13    8   O2   C2   C3    120.001
  12   14   16  Car  Car  Car    120.001
  12   14   39  Car  Car   HC    120.002
  16   14   39  Car  Car   HC    119.997
  12   15   17  Car  Car  Car    120.001
  12   15   40  Car  Car   HC    120.002
  17   15   40  Car  Car   HC    119.997
  14   16   18  Car  Car  Car    120.001
  14   16   41  Car  Car   HC    119.997
  18   16   41  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    120.001
  15   17   42  Car  Car   HC    119.997
  18   17   42  Car  Car   HC    120.002
  16   18   17  Car  Car  Car    119.999
  16   18   43  Car  Car   HC    120.001
  17   18   43  Car  Car   HC    120.001
   2   19   20   O3   C3   C1    120.001
   2   19   44   O3   C3   HC    159.996
   2   19   45   O3   C3   HC     79.997
  20   19   44   C1   C3   HC     80.004
  20   19   45   C1   C3   HC    160.002
  44   19   45   HC   C3   HC     79.999
  19   20   24   C3   C1   C1    179.974
   4   21   24   N3   C3   C1    120.001
   4   21   46   N3   C3   HC    159.996
   4   21   47   N3   C3   HC     79.997
  24   21   46   C1   C3   HC     80.004
  24   21   47   C1   C3   HC    160.002
  46   21   47   HC   C3   HC     79.999
   4   22   26   N3   C3   C3    119.998
   4   22   48   N3   C3   HC     79.998
   4   22   49   N3   C3   HC    160.007
  26   22   48   C3   C3   HC    160.004
  26   22   49   C3   C3   HC     79.995
  48   22   49   HC   C3   HC     80.009
   4   23   25   N3   C3   C3    120.001
   4   23   50   N3   C3   HC    160.002
   4   23   51   N3   C3   HC     79.995
  25   23   50   C3   C3   HC     79.997
  25   23   51   C3   C3   HC    160.004
  50   23   51   HC   C3   HC     80.007
  20   24   21   C1   C1   C3    179.974
  23   25   52   C3   C3   HC     90.000
  23   25   53   C3   C3   HC    179.974
  23   25   54   C3   C3   HC     90.000
  52   25   53   HC   C3   HC     90.000
  52   25   54   HC   C3   HC    179.974
  53   25   54   HC   C3   HC     90.000
  22   26   55   C3   C3   HC     90.000
  22   26   56   C3   C3   HC    179.974
  22   26   57   C3   C3   HC     90.000
  55   26   56   HC   C3   HC     90.000
  55   26   57   HC   C3   HC    179.974
  56   26   57   HC   C3   HC     90.000


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


CHIRAL ATOMS
  51   23   25   54      0.026