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Buflomedil pyridoxal phosphate
Buflomedil pyridoxal phosphate ID: API-28923
CAS:104018-07-7
Supplier:APIchem

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SMILES:P(=O)(OCc1c(c(O)c(nc1)C)C=O)(O)O.O=C(CCCN1CCCC1)c1c(OC)cc(OC)cc1OC	ChemMol.com
FORMULA: C25H35N2O10P
MASS: 554.5266
EXACT MASS: 554.2029320
INTERATOMIC DISTANCES

              P   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2   11.7344     0.0000 
   O   3   12.6985     1.7320     0.0000 
   O   4    9.2712     3.0000     3.4641     0.0000 
   O   5   11.7929     4.5826     3.4641     3.4641     0.0000 
   O   6    1.0000    10.8763    11.7835     8.3399    10.8014     0.0000 
   O   7    5.1961     6.5385     7.5702     4.2441     7.2889     4.3589 
   O   8    3.0000     9.2712    10.4648     7.2261    10.2632     2.6458 
   O   9    1.0000    12.6133    13.6255    10.2155    12.7857     2.0000 
   O  10    1.0001    12.2595    13.1194     9.6622    11.9587     1.4142 
   O  11    1.0000    11.2737    12.3444     8.9751    11.7104     1.4142 
   N  12    9.4516     3.6056     5.2915     4.0000     7.2111     8.7711 
   N  13    4.0000     8.4905     9.1458     5.6876     7.8399     3.0000 
   C  14    8.8543     4.5981     6.2696     4.6586     8.0020     8.2454 
   C  15   10.3906     3.5686     5.3007     4.6586     7.6437     9.7340 
   C  16    9.5011     5.0903     6.8113     5.5614     8.8258     8.9596 
   C  17   10.4184     4.5513     6.2821     5.5614     8.6273     9.8394 
   C  18    9.2460     3.0000     4.5826     3.0000     6.2450     8.4905 
   C  19   10.0445     2.0000     3.6055     2.6458     5.5678     9.2461 
   C  20   10.0024     1.7320     2.9999     1.7321     4.5826     9.1459 
   C  21   10.8834     1.0000     2.0000     2.0000     4.0000    10.0024 
   C  22   10.9820     1.7320     1.7320     1.7321     3.0000    10.0600 
   C  23   11.9166     2.0000     1.0000     2.6458     2.6457    10.9820 
   C  24   10.2156     2.6457     2.6457     1.0001     2.6457     9.2713 
   C  25   12.1310     3.0000     1.7320     3.0000     1.7320    11.1696 
   C  26   10.4649     3.4641     2.9999     1.7321     1.7320     9.4928 
   C  27   11.4419     3.6055     2.6457     2.6458     1.0000    10.4649 
   C  28   13.6256     2.6458     1.0001     4.3590     3.6056    12.6986 
   C  29    8.5270     4.0000     4.3589     1.0000     3.6056     7.5702 
   C  30   12.7857     5.0000     3.6055     4.3589     1.0000    11.7929 
   C  31    2.6458     9.1458    10.0599     6.6261     9.2207     1.7321 
   C  32    3.4641     8.2704     9.2712     5.8873     8.7049     2.6458 
   C  33    1.7320    10.0024    10.9820     7.5702    10.2188     1.0000 
   C  34    4.3589     7.4160     8.3399     4.9253     7.7054     3.4641 
   C  35    4.5826     7.5394     8.2704     4.8065     7.2262     3.6055 
   C  36    3.0000     9.2460    10.0023     6.5384     8.8242     2.0000 
   C  37    5.5677     6.8147     7.4160     3.9625     6.2303     4.5826 
   C  38    3.6055     8.3399     9.4927     6.2302     9.2699     3.0000 
   H  39   11.0061     3.5567     5.2714     5.0317     7.8481    10.3533 
   H  40   10.5491     2.9486     4.6807     4.2026     7.0775     9.8486 
   H  41    8.3898     4.5082     6.1167     4.2026     7.6055     7.7444 
   H  42    8.4184     5.1908     6.8444     5.0316     8.4334     7.8543 
   H  43    9.0112     5.5762     7.2810     5.7748     9.1207     8.5080 
   H  44    9.8316     5.5564     7.2866     6.1709     9.4085     9.3364 
   H  45   10.6096     5.1334     6.8604     6.1709     9.2469    10.0779 
   H  46   11.0289     4.4267     6.1386     5.7748     8.6903    10.4397 
   H  47    8.9634     2.9561     4.3997     2.4267     5.7557     8.1686 
   H  48    8.6617     3.5888     5.1245     3.1671     6.5415     7.9239 
   H  49   10.3244     2.1944     3.8982     3.2658     6.1178     9.5607 
   H  50   10.6438     1.4332     3.1103     2.8114     5.3984     9.8349 
   H  51    9.8122     2.0295     2.9561     1.1266     4.0630     8.9254 
   H  52    9.3915     2.3451     3.5888     1.6279     4.8385     8.5420 
   H  53   12.7302     3.3533     1.8397     3.6201     1.8397    11.7650 
   H  54   10.0531     4.0130     3.6200     1.8397     1.8397     9.0710 
   H  55   13.8621     2.5121     1.1767     4.6403     4.2048    12.9521 
   H  56   14.2052     3.2380     1.6200     4.9340     3.8242    13.2720 
   H  57   13.4135     2.9083     1.1766     4.1518     3.0148    12.4708 
   H  58    8.9696     4.0477     4.1517     1.1766     3.0148     7.9986 
   H  59    8.0934     4.6200     4.9339     1.6199     3.8242     7.1219 
   H  60    8.1078     4.0477     4.6402     1.1766     4.2048     7.1699 
   H  61   12.8716     4.4738     3.0147     4.1517     1.1766    11.8860 
   H  62   13.4018     5.3371     3.8242     4.9341     1.6200    12.4083 
   H  63   12.7293     5.5456     4.2047     4.6403     1.1766    11.7317 
   H  64    1.4155    10.4153    11.4521     8.0680    10.7907     1.0812 
   H  65    2.1829     9.6194    10.6688     7.2999    10.0932     1.5968 
   H  66    2.7430     9.8269    10.5416     7.0787     9.2317     1.7732 
   H  67    5.6972     6.3802     7.0949     3.6317     6.2010     4.7390 
   H  68    6.1810     6.4027     6.9059     3.4808     5.6135     5.1928 
   H  69    5.5055     7.2762     7.7734     4.3568     6.3205     4.5067 
   H  70    4.2100     7.8566     9.0710     5.8913     9.0456     3.6200 
   H  71    5.7415     6.0055     6.9831     3.6314     6.6770     4.8708 
   H  72    1.4158    13.1398    14.1142    10.6862    13.1648     2.3716 
   H  73    1.4158    11.9975    12.7913     9.3276    11.5048     1.3894 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.9999     0.0000 
   O   9    6.0827     3.6055     0.0000 
   O  10    5.7616     3.8983     1.4143     0.0000 
   O  11    4.7753     2.1918     1.4142     2.0000     0.0000 
   N  12    4.6249     6.6026    10.1850    10.1816     8.7751     0.0000 
   N  13    2.6457     3.6055     5.0000     4.1231     4.1231     7.1921 
   C  14    4.3431     5.9246     9.5295     9.6405     8.1153     1.0000 
   C  15    5.6226     7.5006    11.0986    11.1411     9.6854     1.0001 
   C  16    5.2463     6.5202    10.1127    10.3329     8.7048     1.6181 
   C  17    5.9500     7.4558    11.0576    11.2268     9.6460     1.6181 
   C  18    4.1887     6.5384    10.0444     9.9040     8.6539     1.0000 
   C  19    4.8937     7.4265    10.8763    10.6533     9.5023     1.7321 
   C  20    4.8066     7.5702    10.8834    10.5316     9.5489     2.6458 
   C  21    5.7014     8.5270    11.7835    11.3718    10.4681     3.4641 
   C  22    5.8874     8.8242    11.9166    11.3904    10.6522     4.3589 
   C  23    6.8602     9.8116    12.8611    12.2940    11.6134     5.1962 
   C  24    5.2359     8.2231    11.1696    10.5718     9.9477     4.5826 
   C  25    7.2262    10.2187    13.0982    12.4324    11.9062     6.0828 
   C  26    5.7071     8.7049    11.4419    10.7325    10.2880     5.5678 
   C  27    6.7061     9.7045    12.4225    11.6870    11.2803     6.2450 
   C  28    8.5271    11.4419    14.5622    14.0187    13.2962     6.2450 
   C  29    3.7103     6.7060     9.4927     8.8533     8.3090     4.5826 
   C  30    8.2783    11.2576    13.7795    12.9388    12.7096     7.9373 
   C  31    2.6457     2.0000     3.6055     3.1197     2.5036     7.1612 
   C  32    1.7320     1.7320     4.3589     4.0576     3.0880     6.1675 
   C  33    3.4641     1.7321     2.6457     2.3941     1.5059     7.7901 
   C  34    1.0000     2.6457     5.2915     4.8440     4.0664     5.6246 
   C  35    1.7320     3.4641     5.5677     4.8715     4.5020     6.2033 
   C  36    2.9999     3.0000     4.0000     3.1623     3.1623     7.6242 
   C  37    2.0000     4.3589     6.5574     5.8079     5.5016     5.9227 
   C  38    2.0000     1.0000     4.3589     4.3814     2.9671     5.8475 
   H  39    6.2366     8.1072    11.7080    11.7599    10.2943     1.6117 
   H  40    5.6311     7.7186    11.2948    11.2615     9.8866     1.1203 
   H  41    3.7515     5.5056     9.0995     9.1482     7.6869     1.1202 
   H  42    4.1495     5.4550     9.0580     9.2347     7.6458     1.6116 
   H  43    4.9756     6.0174     9.5927     9.8649     8.1908     2.0014 
   H  44    5.7653     6.8349    10.3997    10.6907     9.0017     2.1990 
   H  45    6.3322     7.6221    11.2055    11.4483     9.8012     2.1990 
   H  46    6.4957     8.0712    11.6742    11.8306    10.2621     2.0015 
   H  47    3.8213     6.3603     9.7959     9.5771     8.4240     1.5967 
   H  48    3.6641     5.9275     9.4478     9.3381     8.0529     1.0812 
   H  49    5.2388     7.6160    11.1256    10.9733     9.7351     1.4155 
   H  50    5.4774     8.0438    11.4829    11.2390    10.1127     2.1828 
   H  51    4.6411     7.5094    10.7190    10.2921     9.4146     3.1512 
   H  52    4.1955     6.9506    10.2683     9.9320     8.9307     2.4059 
   H  53    7.8443    10.8378    13.7003    13.0177    12.5161     6.6019 
   H  54    5.4499     8.4289    11.0384    10.2792     9.9231     5.8193 
   H  55    8.7173    11.5843    14.7837    14.2921    13.4926     6.1022 
   H  56    9.1250    12.0494    15.1469    14.5827    13.8896     6.8429 
   H  57    8.3785    11.3316    14.3640    13.7677    13.1261     6.4446 
   H  58    4.2764     7.2604     9.9463     9.2468     8.7978     5.0675 
   H  59    3.4840     6.4407     9.0710     8.3725     7.9313     5.0104 
   H  60    3.1644     6.1641     9.0589     8.4869     7.8386     4.1338 
   H  61    8.2167    11.2124    13.8593    13.0713    12.7475     7.5459 
   H  62    8.8929    11.8747    14.3962    13.5479    13.3292     8.4158 
   H  63    8.3853    11.3365    13.7272    12.8348    12.7018     8.3563 
   H  64    3.8917     1.6279     2.1996     2.2716     0.9207     8.0418 
   H  65    3.1021     1.1267     2.9967     2.9527     1.6768     7.2710 
   H  66    3.6200     3.3533     3.7288     2.7295     3.0981     8.2441 
   H  67    1.4956     4.1517     6.6676     6.0357     5.5214     5.3171 
   H  68    2.3716     4.9340     7.1725     6.3982     6.1215     5.8287 
   H  69    2.5559     4.6403     6.5046     5.6393     5.5514     6.5311 
   H  70    1.7732     1.4157     4.9339     4.9994     3.5290     5.2541 
   H  71    0.6201     3.6200     6.6486     6.2579     5.3636     4.3640 
   H  72    6.6018     4.2101     0.6201     1.3895     2.0195    10.7728 
   H  73    5.5658     4.0250     2.0195     0.6200     2.3716    10.0800 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    6.9820     0.0000 
   C  15    8.1917     1.6181     0.0000 
   C  16    7.8920     1.0000     1.6181     0.0000 
   C  17    8.5806     1.6180     1.0001     1.0000     0.0000 
   C  18    6.6243     1.7820     1.7821     2.5877     2.5877     0.0000 
   C  19    7.1613     2.6767     2.0886     3.3318     3.0609     1.0001 
   C  20    6.8147     3.5129     3.0883     4.2637     4.0555     1.7321 
   C  21    7.5394     4.3965     3.7046     5.0581     4.7032     2.6458 
   C  22    7.4160     5.2445     4.6797     5.9717     5.6743     3.4641 
   C  23    8.2704     6.1232     5.3932     6.7872     6.3930     4.3589 
   C  24    6.5385     5.3565     5.0881     6.1915     6.0500     3.6056 
   C  25    8.3399     6.9764     6.3452     7.6905     7.3449     5.1962 
   C  26    6.6262     6.3141     6.0881     7.1702     7.0484     4.5826 
   C  27    7.5702     7.0609     6.6521     7.8624     7.6389     5.2915 
   C  28   10.0024     7.2317     6.1874     7.7330     7.1511     5.5678 
   C  29    4.8065     5.0881     5.3565     6.0500     6.1915     3.6055 
   C  30    8.8242     8.7762     8.2833     9.5551     9.2792     7.0000 
   C  31    1.7320     6.7187     8.1424     7.5072     8.3327     6.8146 
   C  32    2.0000     5.7191     7.1459     6.5145     7.3337     5.8475 
   C  33    2.6458     7.2494     8.7473     7.9596     8.8410     7.5394 
   C  34    1.7320     5.3193     6.6218     6.2002     6.9321     5.1761 
   C  35    1.0000     6.0262     7.2020     6.9545     7.6142     5.6246 
   C  36    1.0000     7.2911     8.6208     8.1412     8.9082     7.1612 
   C  37    1.7320     5.9078     6.9031     6.8824     7.4329     5.2186 
   C  38    3.0000     5.2619     6.7855     5.9596     6.8455     5.6876 
   H  39    8.7953     2.1990     0.6200     2.0015     1.1203     2.2973 
   H  40    8.1318     2.0015     0.6200     2.1990     1.6117     1.5352 
   H  41    6.3826     0.6200     2.0015     1.6116     2.1989     1.5351 
   H  42    6.7934     0.6200     2.1990     1.1202     2.0014     2.2972 
   H  43    7.6113     1.1202     2.1990     0.6199     1.6116     2.8881 
   H  44    8.4077     1.6117     2.0014     0.6200     1.1201     3.1854 
   H  45    8.9757     2.0014     1.6117     1.1202     0.6200     3.1854 
   H  46    9.1123     2.1990     1.1202     1.6117     0.6200     2.8882 
   H  47    6.1542     2.2510     2.3986     3.1348     3.2017     0.6200 
   H  48    6.1707     1.4934     2.0508     2.4337     2.6728     0.6199 
   H  49    7.6057     2.4138     1.5289     2.9195     2.5233     1.0813 
   H  50    7.6826     3.1692     2.2946     3.7158     3.2946     1.5967 
   H  51    6.4662     3.9512     3.6737     4.7634     4.6241     2.1829 
   H  52    6.2653     3.1645     3.0311     4.0031     3.9388     1.4155 
   H  53    8.9157     7.5158     6.8075     8.1988     7.8071     5.7415 
   H  54    6.1594     6.4982     6.4158     7.3955     7.3509     4.8212 
   H  55   10.3223     7.0995     5.9487     7.5294     6.8856     5.5055 
   H  56   10.5461     7.8329     6.7530     8.3135     7.7058     6.1810 
   H  57    9.7116     7.4134     6.4768     7.9796     7.4588     5.6972 
   H  58    5.1527     5.6304     5.7880     6.5760     6.6601     4.0750 
   H  59    4.2866     5.4304     5.8335     6.4128     6.6279     4.0601 
   H  60    4.5193     4.5656     4.9649     5.5433     5.7515     3.1878 
   H  61    8.9483     8.4161     7.8371     9.1596     8.8364     6.6343 
   H  62    9.4361     9.2779     8.7140    10.0307     9.7132     7.4970 
   H  63    8.7423     9.1639     8.7506     9.9734     9.7413     7.3996 
   H  64    3.2657     7.4388     8.9770     8.0920     9.0047     7.8598 
   H  65    2.8113     6.6949     8.2154     7.3806     8.2755     7.0692 
   H  66    1.4158     7.9053     9.2407     8.7484     9.5229     7.7783 
   H  67    2.1114     5.2883     6.3019     6.2624     6.8175     4.6369 
   H  68    2.2901     5.9187     6.7855     6.9104     7.3864     5.0506 
   H  69    1.5200     6.5276     7.5075     7.5025     8.0490     5.8083 
   H  70    3.3533     4.6480     6.1824     5.3396     6.2275     5.1362 
   H  71    2.8292     4.2132     5.3631     5.1642     5.7858     3.8184 
   H  72    5.3371    10.1304    11.6932    10.7239    11.6654    10.6108 
   H  73    3.7025     9.5924    11.0542    10.3282    11.1948     9.7445 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    2.6457     1.7320     1.0000     0.0000 
   C  23    3.4641     2.6457     1.7320     1.0000     0.0000 
   C  24    3.0000     2.0000     1.7320     1.0000     1.7320     0.0000 
   C  25    4.3589     3.4641     2.6457     1.7320     1.0000     2.0000 
   C  26    4.0000     3.0000     2.6457     1.7320     2.0000     1.0000 
   C  27    4.5826     3.6055     3.0000     2.0000     1.7320     1.7320 
   C  28    4.5826     4.0000     3.0000     2.6458     1.7321     3.4641 
   C  29    3.4641     2.6458     3.0000     2.6458     3.4641     1.7321 
   C  30    6.2450     5.2915     4.5826     3.6055     3.0000     3.4641 
   C  31    7.5394     7.4160     8.2704     8.3399     9.2712     7.5702 
   C  32    6.6027     6.5385     7.4265     7.5702     8.5270     6.8602 
   C  33    8.3214     8.2705     9.1544     9.2713    10.2156     8.5271 
   C  34    5.8476     5.6877     6.5385     6.6262     7.5702     5.8874 
   C  35    6.1675     5.8476     6.6027     6.5385     7.4265     5.7014 
   C  36    7.7901     7.5394     8.3213     8.2704     9.1543     7.4265 
   C  37    5.6247     5.1761     5.8476     5.6877     6.5385     4.8066 
   C  38    6.5385     6.6262     7.5702     7.8399     8.8242     7.2262 
   H  39    2.3948     3.3786     3.8565     4.8531     5.4782     5.3642 
   H  40    1.5714     2.5634     3.1119     4.0970     4.7852     4.5579 
   H  41    2.5191     3.2323     4.1757     4.9536     5.8760     4.9650 
   H  42    3.2404     4.0224     4.9399     5.7517     6.6561     5.7914 
   H  43    3.7317     4.6110     5.4631     6.3389     7.1948     6.4755 
   H  44    3.8802     4.8339     5.5925     6.5259     7.3141     6.7815 
   H  45    3.6808     4.6754     5.3161     6.2906     6.9981     6.6694 
   H  46    3.1769     4.1747     4.7095     5.7022     6.3456     6.1725 
   H  47    1.0813     1.4156     2.4059     3.1022     4.0507     3.1102 
   H  48    1.5968     2.1829     3.1512     3.8917     4.8281     3.8982 
   H  49    0.6201     1.5968     2.1830     3.1513     3.8918     3.5890 
   H  50    0.6199     1.0812     1.4156     2.4060     3.1022     2.9561 
   H  51    1.5967     0.6200     1.0813     1.4156     2.4059     1.4332 
   H  52    1.0812     0.6200     1.5968     2.1829     3.1512     2.1944 
   H  53    4.8708     4.0130     3.1408     2.2901     1.4158     2.6200 
   H  54    4.3433     3.3533     3.1408     2.2901     2.6200     1.4158 
   H  55    4.5067     4.0477     3.0634     2.9083     2.1115     3.8121 
   H  56    5.1927     4.6200     3.6200     3.2380     2.2901     4.0130 
   H  57    4.7390     4.0477     3.0634     2.5121     1.5201     3.1995 
   H  58    3.8121     2.9083     3.0634     2.5121     3.1995     1.5201 
   H  59    4.0130     3.2380     3.6200     3.2380     4.0130     2.2901 
   H  60    3.1995     2.5121     3.0634     2.9083     3.8121     2.1115 
   H  61    5.8322     4.9080     4.1338     3.1878     2.4824     3.1994 
   H  62    6.7056     5.7745     5.0104     4.0601     3.3533     4.0130 
   H  63    6.6898     5.7166     5.0675     4.0750     3.5505     3.8121 
   H  64    8.6801     8.6862     9.5925     9.7531    10.7093     9.0366 
   H  65    7.8842     7.8909     8.8007     8.9754     9.9370     8.2751 
   H  66    8.3979     8.1277     8.8928     8.8101     9.6767     7.9455 
   H  67    5.0896     4.7046     5.4346     5.3632     6.2583     4.5378 
   H  68    5.3546     4.8174     5.4193     5.1869     6.0055     4.2753 
   H  69    6.1757     5.6764     6.2947     6.0584     6.8634     5.1366 
   H  70    6.0136     6.1595     7.1219     7.4496     8.4426     6.8913 
   H  71    4.4433     4.2753     5.1420     5.2892     6.2560     4.6205 
   H  72   11.4286    11.4082    12.2951    12.3978    13.3314    11.6284 
   H  73   10.4540    10.2779    11.0888    11.0595    11.9432    10.2144 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.0000     1.0000     0.0000 
   C  28    2.0000     3.6055     3.0000     0.0000 
   C  29    3.6055     2.0000     3.0000     5.1962     0.0000 
   C  30    2.0000     2.6457     1.7320     3.4641     4.5826     0.0000 
   C  31    9.4927     7.8399     8.8242    10.9820     5.8873    10.2187 
   C  32    8.8242     7.2262     8.2231    10.2156     5.2358     9.7045 
   C  33   10.4649     8.8243     9.8117    11.9167     6.8602    11.2172 
   C  34    7.8399     6.2303     7.2262     9.2713     4.2441     8.7049 
   C  35    7.5702     5.8874     6.8602     9.1544     3.9820     8.2231 
   C  36    9.2712     7.5702     8.5270    10.8834     5.7013     9.8116 
   C  37    6.6262     4.9254     5.8874     8.2705     3.0749     7.2262 
   C  38    9.2207     7.7054     8.7049    10.4649     5.7070    10.2632 
   H  39    6.4568     6.3604     6.8493     6.1029     5.7914     8.4291 
   H  40    5.7446     5.5567     6.0819     5.5697     4.9650     7.6944 
   H  41    6.6805     5.8952     6.6890     7.0996     4.5579     8.4162 
   H  42    7.4823     6.7246     7.5128     7.8147     5.3642     9.2382 
   H  43    8.0685     7.4343     8.1763     8.2218     6.1725     9.8880 
   H  44    8.2345     7.7653     8.4385     8.1856     6.6694    10.1207 
   H  45    7.9552     7.6676     8.2580     7.7115     6.7815     9.8948 
   H  46    7.3214     7.1718     7.6933     6.9595     6.4755     9.2883 
   H  47    4.8211     4.0630     4.8263     5.3984     2.9898     6.5507 
   H  48    5.6148     4.8385     5.6193     6.1177     3.6167     7.3455 
   H  49    4.8282     4.5876     5.1246     4.8386     4.0762     6.7559 
   H  50    4.0507     3.9400     4.3998     4.0631     3.7221     5.9982 
   H  51    3.1022     2.4267     3.1102     3.9400     2.0783     4.8263 
   H  52    3.8917     3.1671     3.8982     4.5875     2.3875     5.6193 
   H  53    0.6201     2.2901     1.4158     1.7732     4.2101     1.7733 
   H  54    2.2901     0.6201     1.4158     4.2101     1.7732     2.8292 
   H  55    2.5559     4.0751     3.5506     0.6201     5.5323     4.0842 
   H  56    2.3716     4.0601     3.3533     0.6200     5.7415     3.5192 
   H  57    1.4956     3.1879     2.4825     0.6200     4.9156     2.8442 
   H  58    3.1879     1.4956     2.4825     4.9156     0.6200     4.0019 
   H  59    4.0601     2.3716     3.3533     5.7415     0.6200     4.8212 
   H  60    4.0751     2.5559     3.5506     5.5323     0.6201     5.1724 
   H  61    1.4955     2.5120     1.5200     2.8441     4.5067     0.6201 
   H  62    2.3716     3.2380     2.2901     3.5191     5.1928     0.6201 
   H  63    2.5558     2.9083     2.1114     4.0841     4.7390     0.6200 
   H  64   10.9906     9.3684    10.3602    12.3983     7.3913    11.7900 
   H  65   10.2396     8.6361     9.6316    11.6195     6.6489    11.0932 
   H  66    9.7557     8.0416     8.9827    11.4082     6.2147    10.2101 
   H  67    6.4339     4.7772     5.7639     7.9838     2.8314     7.2010 
   H  68    6.0499     4.3375     5.2892     7.7366     2.5475     6.6085 
   H  69    6.8693     5.1445     6.0719     8.5924     3.4149     7.3042 
   H  70    8.8912     7.4341     8.4290    10.0532     5.4499    10.0302 
   H  71    6.6085     5.0877     6.0866     7.9326     3.0921     7.6645 
   H  72   13.5374    11.8640    12.8365    15.0411     9.9353    14.1539 
   H  73   12.0411    10.3288    11.2699    13.6729     8.4869    12.4775 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    1.0001     1.7321     0.0000 
   C  34    1.7320     1.0000     2.6458     0.0000 
   C  35    2.0000     1.7320     3.0000     1.0000     0.0000 
   C  36    1.0000     1.7320     1.7321     2.0000     1.7320     0.0000 
   C  37    2.9999     2.6457     4.0000     1.7320     1.0000     2.6457 
   C  38    1.7320     1.0000     2.0000     1.7320     2.6457     2.6457 
   H  39    8.7622     7.7658     9.3660     7.2363     7.8031     9.2358 
   H  40    8.2139     7.2273     8.8747     6.6291     7.1338     8.6264 
   H  41    6.1809     5.1812     6.7541     4.7363     5.4202     6.7194 
   H  42    6.3879     5.3946     6.8546     5.0914     5.8691     7.0235 
   H  43    7.1112     6.1296     7.5092     5.8953     6.7033     7.7942 
   H  44    7.9390     6.9555     8.3379     6.6998     7.4861     8.6129 
   H  45    8.6260     7.6323     9.0779     7.2974     8.0254     9.2500 
   H  46    8.9166     7.9167     9.4423     7.4850     8.1366     9.4702 
   H  47    6.4662     5.5241     7.2408     4.7852     5.1554     6.7447 
   H  48    6.2653     5.2876     6.9636     4.6607     5.1751     6.6569 
   H  49    7.8755     6.9157     8.6146     6.2162     6.6069     8.1874 
   H  50    8.1216     7.1948     8.9179     6.4186     6.6953     8.3420 
   H  51    7.1937     6.3603     8.0850     5.4623     5.5241     7.2407 
   H  52    6.8140     5.9275     7.6596     5.0891     5.2876     6.9635 
   H  53   10.0949     9.4361    11.0702     8.4498     8.1623     9.8555 
   H  54    7.4495     6.8912     8.4426     5.8913     5.4710     7.1218 
   H  55   11.2265    10.4266    12.1424     9.5033     9.4462    11.1782 
   H  56   11.5602    10.8061    12.5013     9.8555     9.7137    11.4395 
   H  57   10.7678    10.0386    11.7196     9.0759     8.8962    10.6168 
   H  58    6.3447     5.7454     7.3302     4.7470     4.3937     6.0849 
   H  59    5.4710     4.8914     6.4587     3.8916     3.5169     5.2112 
   H  60    5.4620     4.7526     6.4158     3.7762     3.6301     5.3621 
   H  61   10.2740     9.7075    11.2676     8.7083     8.2917     9.9234 
   H  62   10.8378    10.3243    11.8364     9.3247     8.8416    10.4251 
   H  63   10.2009     9.7410    11.2010     8.7456     8.2010     9.7380 
   H  64    1.5968     2.1829     0.6199     3.1512     3.5888     2.3451 
   H  65    1.0812     1.4155     0.6200     2.4059     2.9560     2.0295 
   H  66    1.4158     2.2901     1.8397     2.6200     2.2901     0.6201 
   H  67    3.0633     2.5121     4.0478     1.5200     1.1766     2.9082 
   H  68    3.6200     3.2380     4.6201     2.2901     1.6200     3.2380 
   H  69    3.0634     2.9083     4.0478     2.1115     1.1766     2.5120 
   H  70    2.2900     1.4158     2.6200     1.8397     2.8292     3.1407 
   H  71    3.1408     2.2901     4.0131     1.4158     1.8397     3.3533 
   H  72    4.0602     4.8708     3.1408     5.7745     5.9770     4.3434 
   H  73    2.9307     3.9142     2.3796     4.6094     4.5211     2.7898 

              C  37      C  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    3.4641     0.0000 
   H  39    7.4796     7.4016     0.0000 
   H  40    6.7529     6.9489     0.8297     0.0000 
   H  41    5.2883     4.7853     2.6163     2.2381     0.0000 
   H  42    5.8538     4.8557     2.7509     2.6163     0.8297     0.0000 
   H  43    6.7169     5.5129     2.6163     2.7509     1.6169     0.8704 
   H  44    7.4532     6.3422     2.2380     2.6163     2.2129     1.6170 
   H  45    7.8999     7.0779     1.6170     2.2129     2.6163     2.2380 
   H  46    7.9091     7.4495     0.8704     1.6169     2.7509     2.6163 
   H  47    4.6862     5.4623     2.8964     2.1072     1.8684     2.6875 
   H  48    4.8523     5.0891     2.6353     1.9701     1.0715     1.8937 
   H  49    6.1208     6.7689     1.7823     0.9691     2.4010     3.0179 
   H  50    6.1041     7.1509     2.4497     1.6966     3.0802     3.7583 
   H  51    4.7852     6.5402     3.9884     3.1678     3.6003     4.4165 
   H  52    4.6607     6.0063     3.4208     2.5913     2.8033     3.6204 
   H  53    7.2098     9.8395     6.8789     6.1979     7.2421     8.0354 
   H  54    4.4889     7.4340     6.7318     5.9139     6.0371     6.8650 
   H  55    8.5924    10.6205     5.8075     5.3394     7.0200     7.6978 
   H  56    8.8155    11.0701     6.6418     6.1381     7.7111     8.4197 
   H  57    7.9838    10.3442     6.4446     5.8568     7.2317     7.9781 
   H  58    3.4393     6.2641     6.1862     5.3565     5.1189     5.9337 
   H  59    2.5665     5.4499     6.2962     5.4762     4.8692     5.6501 
   H  60    2.8018     5.1642     5.4387     4.6237     4.0143     4.8071 
   H  61    7.3042    10.2136     7.9521     7.2385     8.0878     8.9014 
   H  62    7.8443    10.8797     8.8272     8.1153     8.9382     9.7554 
   H  63    7.2010    10.3497     8.9237     8.1718     8.7762     9.6032 
   H  64    4.5875     2.1944     9.5919     9.1426     6.9758     7.0055 
   H  65    3.9399     1.4332     8.8322     8.3666     6.2163     6.2822 
   H  66    3.1408     3.1408     9.8558     9.2459     7.3361     7.6296 
   H  67    0.6200     3.1995     6.8835     6.1682     4.6689     5.2356 
   H  68    0.6201     4.0130     7.3405     6.5823     5.3004     5.9296 
   H  69    0.6201     3.8121     8.0793     7.3435     5.9079     6.4725 
   H  70    3.5191     0.6200     6.7969     6.3613     4.1810     4.2362 
   H  71    1.7733     2.6200     5.9660     5.3098     3.6003     4.1075 
   H  72    6.9530     4.9340    12.3042    11.8796     9.6927     9.6649 
   H  73    5.4191     4.3734    11.6742    11.1411     9.0763     9.2182 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8298     0.0000 
   H  45    1.6169     0.8703     0.0000 
   H  46    2.2129     1.6169     0.8298     0.0000 
   H  47    3.3712     3.7448     3.7937     3.5076     0.0000 
   H  48    2.6077     3.0528     3.2222     3.0826     0.7971     0.0000 
   H  49    3.3845     3.4252     3.1393     2.5853     1.4515     1.6888 
   H  50    4.1713     4.2208     3.9045     3.2962     1.6888     2.2063 
   H  51    5.0661     5.3501     5.2427     4.7719     1.7320     2.5291 
   H  52    4.2824     4.5999     4.5513     4.1483     0.9350     1.7320 
   H  53    8.5970     8.7290     8.4106     7.7481     5.3920     6.1817 
   H  54    7.6143     8.0021     7.9662     7.5181     4.2619     5.0067 
   H  55    8.0455     7.9495     7.4242     6.6478     5.4046     6.0827 
   H  56    8.8116     8.7539     8.2559     7.4903     6.0178     6.7344 
   H  57    8.4401     8.4605     8.0363     7.3104     5.4629     6.2146 
   H  58    6.7273     7.1934     7.2604     6.9077     3.4714     4.1450 
   H  59    6.4846     7.0324     7.2039     6.9469     3.4401     3.9970 
   H  60    5.6312     6.1632     6.3271     6.0758     2.5682     3.1223 
   H  61    9.5188     9.7121     9.4479     8.8168     6.2196     7.0167 
   H  62   10.3836    10.5857    10.3248     9.6925     7.0699     7.8666 
   H  63   10.2812    10.5499    10.3595     9.7764     6.9216     7.7102 
   H  64    7.6096     8.4328     9.2029     9.6145     7.5993     7.2690 
   H  65    6.9186     7.7461     8.4968     8.8810     6.8032     6.4813 
   H  66    8.3924     9.2136     9.8592    10.0869     7.3566     7.2762 
   H  67    6.0996     6.8336     7.2812     7.2987     4.1212     4.2514 
   H  68    6.7996     7.4999     7.8849     7.8291     4.4835     4.7479 
   H  69    7.3348     8.0729     8.5188     8.5210     5.2637     5.4576 
   H  70    4.8947     5.7242     6.4579     6.8326     4.9454     4.5298 
   H  71    4.9633     5.7182     6.2145     6.3004     3.3917     3.3441 
   H  72   10.2071    11.0155    11.8188    12.2812    10.3474    10.0185 
   H  73    9.8861    10.7153    11.4477    11.7903     9.3859     9.1958 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    2.2064     1.6889     0.0000 
   H  52    1.6889     1.4515     0.7971     0.0000 
   H  53    5.3075     4.5178     3.6871     4.4691     0.0000 
   H  54    4.9497     4.3563     2.7467     3.4185     2.8060     0.0000 
   H  55    4.6867     3.9441     4.0823     4.6575     2.3826     4.6901 
   H  56    5.4323     4.6638     4.5535     5.2069     2.0000     4.6469 
   H  57    5.0623     4.2697     3.8924     4.6007     1.1752     3.7712 
   H  58    4.4319     3.9864     2.2986     2.7663     3.7712     1.1752 
   H  59    4.6161     4.3066     2.6860     2.9318     4.6469     2.0000 
   H  60    3.7891     3.5474     2.0308     2.1252     4.6901     2.3826 
   H  61    6.3166     5.5434     4.4876     5.2847     1.1751     2.8250 
   H  62    7.1931     6.4203     5.3389     6.1354     2.0000     3.4458 
   H  63    7.2217     6.4803     5.2168     5.9994     2.3825     2.9659 
   H  64    8.9401     9.2853     8.5324     8.0703    11.5996     9.0024 
   H  65    8.1489     8.4888     7.7431     7.2745    10.8513     8.2895 
   H  66    8.8011     8.9452     7.8139     7.5578    10.3312     7.5702 
   H  67    5.5655     5.5914     4.3585     4.1624     7.0335     4.4021 
   H  68    5.8850     5.7942     4.3795     4.3427     6.6262     3.8845 
   H  69    6.6876     6.6352     5.2507     5.1853     7.4338     4.6574 
   H  70    6.2162     6.6301     6.1151     5.5404     9.5113     7.2059 
   H  71    4.8346     5.0074     4.0720     3.6742     7.2262     4.8374 
   H  72   11.6913    12.0318    11.2253    10.7957    14.1344    11.4419 
   H  73   10.8028    11.0279    10.0076     9.6881    12.6182     9.8570 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    1.2400     0.8768     0.0000 
   H  58    5.3060     5.4278     4.5762     0.0000 
   H  59    6.1022     6.2700     5.4278     0.8768     0.0000 
   H  60    5.8162     6.1022     5.3060     1.2400     0.8769     0.0000 
   H  61    3.4641     2.9109     2.2241     3.9636     4.8187     5.0675 
   H  62    4.1309     3.4641     2.9109     4.6167     5.4400     5.7780 
   H  63    4.7042     4.1309     3.4641     4.1339     4.9027     5.3476 
   H  64   12.6049    12.9890    12.2197     7.8777     7.0107     6.9263 
   H  65   11.8188    12.2128    11.4503     7.1513     6.2915     6.1681 
   H  66   11.7182    11.9560    11.1242     6.5684     5.7014     5.9050 
   H  67    8.2705     8.5472     7.7363     3.2825     2.4113     2.4551 
   H  68    8.0798     8.2704     7.4294     2.8632     2.0015     2.3560 
   H  69    8.9457     9.1182     8.2705     3.6947     2.8509     3.2313 
   H  70   10.1824    10.6638     9.9610     6.0308     5.2538     4.8786 
   H  71    8.1367     8.5270     7.7726     3.6629     2.8840     2.5444 
   H  72   15.2776    15.6203    14.8269    10.3695     9.4928     9.5216 
   H  73   13.9669    14.2272    13.4011     8.8533     7.9841     8.1512 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8769     0.0000 
   H  63    1.2400     0.8769     0.0000 
   H  64   11.8268    12.4098    11.7857     0.0000 
   H  65   11.1101    11.7133    11.1109     0.7971     0.0000 
   H  66   10.3498    10.8187    10.1065     2.3980     2.2860     0.0000 
   H  67    7.2262     7.8210     7.2290     4.6007     3.8923     3.4624 
   H  68    6.6937     7.2262     6.5809     5.2069     4.5534     3.7059 
   H  69    7.4332     7.9161     7.2262     4.6575     4.0822     2.9170 
   H  70    9.9460    10.6421    10.1515     2.7952     2.0484     3.6739 
   H  71    7.5979     8.2783     7.7799     4.4691     3.6870     3.9666 
   H  72   14.2550    14.7680    14.0794     2.7513     3.5451     4.0000 
   H  73   12.6301    13.0827    12.3542     2.4182     2.9852     2.2876 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    1.2400     0.8769     0.0000 
   H  70    3.1552     4.0131     3.9475     0.0000 
   H  71    1.1752     2.0000     2.3826     2.3716     0.0000 
   H  72    7.1041     7.5613     6.8549     5.5188     7.1536     0.0000 
   H  73    5.6964     5.9921     5.2012     4.9925     6.0231     2.0023 

              H  73
              -----------
   H  73    0.0000 



ATOMIC CHARGES
   P   1    0.4726743869
   O   2   -0.2918093301
   O   3   -0.4941666520
   O   4   -0.4941666520
   O   5   -0.4948714767
   O   6   -0.2820013236
   O   7   -0.5042731372
   O   8   -0.2955643943
   O   9   -0.3025916008
   O  10   -0.3025916008
   O  11   -0.2275107350
   N  12   -0.3023018377
   N  13   -0.2561516692
   C  14   -0.0010720011
   C  15   -0.0010720011
   C  16   -0.0390464300
   C  17   -0.0390464300
   C  18   -0.0007169632
   C  19   -0.0331864089
   C  20    0.0118629739
   C  21    0.1702352641
   C  22    0.1006975664
   C  23    0.1375468614
   C  24    0.1375468614
   C  25    0.0226895812
   C  26    0.0226895812
   C  27    0.1270734863
   C  28    0.0788205147
   C  29    0.0788205147
   C  30    0.0787906688
   C  31    0.0104638604
   C  32    0.0641249820
   C  33    0.0862720927
   C  34    0.1482626276
   C  35    0.0801391466
   C  36    0.0341377023
   C  37   -0.0187939009
   C  38    0.1541356439
   H  39    0.0426490301
   H  40    0.0426490301
   H  41    0.0426490301
   H  42    0.0426490301
   H  43    0.0277956418
   H  44    0.0277956418
   H  45    0.0277956418
   H  46    0.0277956418
   H  47    0.0426593167
   H  48    0.0426593167
   H  49    0.0281666755
   H  50    0.0281666755
   H  51    0.0345510511
   H  52    0.0345510511
   H  53    0.0691044084
   H  54    0.0691044084
   H  55    0.0659935352
   H  56    0.0659935352
   H  57    0.0659935352
   H  58    0.0659935352
   H  59    0.0659935352
   H  60    0.0659935352
   H  61    0.0659931688
   H  62    0.0659931688
   H  63    0.0659931688
   H  64    0.0616388114
   H  65    0.0616388114
   H  66    0.0833198467
   H  67    0.0293667547
   H  68    0.0293667547
   H  69    0.0293667547
   H  70    0.1082721043
   H  71    0.2922455262
   H  72    0.2220262777
   H  73    0.2220262777


BOND ANGLES
   6    1    9   O3    P   O3    179.974
   6    1   10   O3    P   O3     89.997
   6    1   11   O3    P   O2     90.000
   9    1   10   O3    P   O3     90.003
   9    1   11   O3    P   O2     90.000
  10    1   11   O3    P   O2    179.974
  23    3   28  Car   O3   C3    120.001
  24    4   29  Car   O3   C3    120.001
  27    5   30  Car   O3   C3    120.001
   1    6   33    P   O3   C3    119.999
  34    7   71  Car   O3   HO    120.002
   1    9   72    P   O3   HO    120.002
   1   10   73    P   O3   HO    120.000
  14   12   15   C3   N3   C3    108.001
  14   12   18   C3   N3   C3    126.001
  15   12   18   C3   N3   C3    125.998
  35   13   36  Car  Nar  Car    119.999
  12   14   16   N3   C3   C3    108.003
  12   14   41   N3   C3   HC     84.000
  12   14   42   N3   C3   HC    168.001
  16   14   41   C3   C3   HC    167.997
  16   14   42   C3   C3   HC     83.996
  41   14   42   HC   C3   HC     84.000
  12   15   17   N3   C3   C3    107.994
  12   15   39   N3   C3   HC    168.004
  12   15   40   N3   C3   HC     84.004
  17   15   39   C3   C3   HC     84.002
  17   15   40   C3   C3   HC    168.002
  39   15   40   HC   C3   HC     84.000
  14   16   17   C3   C3   C3    107.998
  14   16   43   C3   C3   HC     84.002
  14   16   44   C3   C3   HC    168.010
  17   16   43   C3   C3   HC    167.999
  17   16   44   C3   C3   HC     83.991
  43   16   44   HC   C3   HC     84.008
  15   17   16   C3   C3   C3    108.004
  15   17   45   C3   C3   HC    167.996
  15   17   46   C3   C3   HC     83.995
  16   17   45   C3   C3   HC     84.001
  16   17   46   C3   C3   HC    168.001
  45   17   46   HC   C3   HC     84.001
  12   18   19   N3   C3   C3    119.998
  12   18   47   N3   C3   HC    160.004
  12   18   48   N3   C3   HC     79.995
  19   18   47   C3   C3   HC     79.998
  19   18   48   C3   C3   HC    160.007
  47   18   48   HC   C3   HC     80.009
  18   19   20   C3   C3   C3    119.998
  18   19   49   C3   C3   HC     79.995
  18   19   50   C3   C3   HC    159.998
  20   19   49   C3   C3   HC    160.007
  20   19   50   C3   C3   HC     80.004
  49   19   50   HC   C3   HC     80.003
  19   20   21   C3   C3   C2    120.001
  19   20   51   C3   C3   HC    159.996
  19   20   52   C3   C3   HC     79.997
  21   20   51   C2   C3   HC     80.004
  21   20   52   C2   C3   HC    160.002
  51   20   52   HC   C3   HC     79.999
   2   21   20   O2   C2   C3    119.999
   2   21   22   O2   C2  Car    120.001
  20   21   22   C3   C2  Car    120.001
  21   22   23   C2  Car  Car    120.001
  21   22   24   C2  Car  Car    120.001
  23   22   24  Car  Car  Car    119.999
   3   23   22   O3  Car  Car    119.999
   3   23   25   O3  Car  Car    120.001
  22   23   25  Car  Car  Car    120.001
   4   24   22   O3  Car  Car    120.001
   4   24   26   O3  Car  Car    119.998
  22   24   26  Car  Car  Car    120.001
  23   25   27  Car  Car  Car    120.001
  23   25   53  Car  Car   HC    119.997
  27   25   53  Car  Car   HC    120.002
  24   26   27  Car  Car  Car    120.001
  24   26   54  Car  Car   HC    119.997
  27   26   54  Car  Car   HC    120.002
   5   27   25   O3  Car  Car    120.001
   5   27   26   O3  Car  Car    120.001
  25   27   26  Car  Car  Car    119.999
   3   28   55   O3   C3   HC     89.999
   3   28   56   O3   C3   HC    179.974
   3   28   57   O3   C3   HC     89.996
  55   28   56   HC   C3   HC     90.005
  55   28   57   HC   C3   HC    179.974
  56   28   57   HC   C3   HC     90.000
   4   29   58   O3   C3   HC     89.999
   4   29   59   O3   C3   HC    179.974
   4   29   60   O3   C3   HC     89.996
  58   29   59   HC   C3   HC     90.000
  58   29   60   HC   C3   HC    179.974
  59   29   60   HC   C3   HC     90.005
   5   30   61   O3   C3   HC     89.996
   5   30   62   O3   C3   HC    179.974
   5   30   63   O3   C3   HC     89.999
  61   30   62   HC   C3   HC     90.000
  61   30   63   HC   C3   HC    179.974
  62   30   63   HC   C3   HC     90.005
  32   31   33  Car  Car   C3    120.001
  32   31   36  Car  Car  Car    120.001
  33   31   36   C3  Car  Car    119.998
  31   32   34  Car  Car  Car    119.999
  31   32   38  Car  Car   C2    120.001
  34   32   38  Car  Car   C2    120.001
   6   33   31   O3   C3  Car    120.001
   6   33   64   O3   C3   HC     80.000
   6   33   65   O3   C3   HC    160.009
  31   33   64  Car   C3   HC    159.999
  31   33   65  Car   C3   HC     79.990
  64   33   65   HC   C3   HC     80.009
   7   34   32   O3  Car  Car    119.999
   7   34   35   O3  Car  Car    120.001
  32   34   35  Car  Car  Car    120.001
  13   35   34  Nar  Car  Car    120.001
  13   35   37  Nar  Car   C3    119.999
  34   35   37  Car  Car   C3    120.001
  13   36   31  Nar  Car  Car    120.001
  13   36   66  Nar  Car   HC    120.002
  31   36   66  Car  Car   HC    119.997
  35   37   67  Car   C3   HC     90.001
  35   37   68  Car   C3   HC    179.974
  35   37   69  Car   C3   HC     90.004
  67   37   68   HC   C3   HC     89.995
  67   37   69   HC   C3   HC    179.974
  68   37   69   HC   C3   HC     90.000
   8   38   32   O2   C2  Car    120.001
   8   38   70   O2   C2   HC    119.998
  32   38   70  Car   C2   HC    120.002


TORSION ANGLES
   9    1    6   33    180.000
  10    1    6   33    179.974
  11    1    6   33      0.026
   6    1    9   72    180.000
  10    1    9   72      0.026
  11    1    9   72    179.974
   6    1   10   73      0.026
   9    1   10   73    179.974
  11    1   10   73      0.026
  28    3   23   22    179.974
  28    3   23   25      0.026
  23    3   28   55    179.974
  23    3   28   56      0.026
  23    3   28   57      0.026
  29    4   24   22    179.974
  29    4   24   26      0.026
  24    4   29   58      0.026
  24    4   29   59      0.026
  24    4   29   60    179.974
  30    5   27   25      0.026
  30    5   27   26    179.974
  27    5   30   61      0.026
  27    5   30   62      0.026
  27    5   30   63    179.974
   1    6   33   31    179.974
   1    6   33   64      0.026
   1    6   33   65      0.026
  71    7   34   32    179.974
  71    7   34   35      0.026
  15   12   14   16      0.026
  15   12   14   41    179.974
  15   12   14   42    179.974
  18   12   14   16    179.974
  18   12   14   41      0.026
  18   12   14   42      0.026
  14   12   15   17      0.026
  14   12   15   39    179.974
  14   12   15   40    179.974
  18   12   15   17    179.974
  18   12   15   39      0.026
  18   12   15   40      0.026
  14   12   18   19    179.974
  14   12   18   47      0.026
  14   12   18   48      0.026
  15   12   18   19      0.026
  15   12   18   47    179.974
  15   12   18   48    179.974
  36   13   35   34      0.026
  36   13   35   37    179.974
  35   13   36   31      0.026
  35   13   36   66    179.974
  12   14   16   17      0.026
  12   14   16   43    179.974
  12   14   16   44    179.974
  41   14   16   17    179.974
  41   14   16   43      0.026
  41   14   16   44      0.026
  42   14   16   17    179.974
  42   14   16   43      0.026
  42   14   16   44      0.026
  12   15   17   16      0.026
  12   15   17   45    179.974
  12   15   17   46    179.974
  39   15   17   16    179.974
  39   15   17   45      0.026
  39   15   17   46      0.026
  40   15   17   16    179.974
  40   15   17   45      0.026
  40   15   17   46      0.026
  14   16   17   15      0.026
  14   16   17   45    179.974
  14   16   17   46    179.974
  43   16   17   15    179.974
  43   16   17   45      0.026
  43   16   17   46      0.026
  44   16   17   15    179.974
  44   16   17   45      0.026
  44   16   17   46      0.026
  12   18   19   20    179.974
  12   18   19   49      0.026
  12   18   19   50      0.026
  47   18   19   20      0.026
  47   18   19   49    179.974
  47   18   19   50    179.974
  48   18   19   20      0.026
  48   18   19   49    179.974
  48   18   19   50    179.974
  18   19   20   21    179.974
  18   19   20   51      0.026
  18   19   20   52      0.026
  49   19   20   21      0.026
  49   19   20   51    179.974
  49   19   20   52    179.974
  50   19   20   21      0.026
  50   19   20   51    179.974
  50   19   20   52    179.974
  19   20   21    2      0.026
  19   20   21   22    179.974
  51   20   21    2    179.974
  51   20   21   22      0.026
  52   20   21    2    179.974
  52   20   21   22      0.026
   2   21   22   23      0.026
   2   21   22   24    179.974
  20   21   22   23    179.974
  20   21   22   24      0.026
  21   22   23    3      0.026
  21   22   23   25    179.974
  24   22   23    3    179.974
  24   22   23   25      0.026
  21   22   24    4      0.026
  21   22   24   26    179.974
  23   22   24    4    179.974
  23   22   24   26      0.026
   3   23   25   27    179.974
   3   23   25   53      0.026
  22   23   25   27      0.026
  22   23   25   53    179.974
   4   24   26   27    179.974
   4   24   26   54      0.026
  22   24   26   27      0.026
  22   24   26   54    179.974
  23   25   27    5    179.974
  23   25   27   26      0.026
  53   25   27    5      0.026
  53   25   27   26    179.974
  24   26   27    5    179.974
  24   26   27   25      0.026
  54   26   27    5      0.026
  54   26   27   25    179.974
  33   31   32   34    179.974
  33   31   32   38      0.026
  36   31   32   34      0.026
  36   31   32   38    179.974
  32   31   33    6    179.974
  32   31   33   64      0.026
  32   31   33   65      0.026
  36   31   33    6      0.026
  36   31   33   64    179.974
  36   31   33   65    179.974
  32   31   36   13      0.026
  32   31   36   66    179.974
  33   31   36   13    179.974
  33   31   36   66      0.026
  31   32   34    7    179.974
  31   32   34   35      0.026
  38   32   34    7      0.026
  38   32   34   35    179.974
  31   32   38    8      0.026
  31   32   38   70    179.974
  34   32   38    8    179.974
  34   32   38   70      0.026
   7   34   35   13    179.974
   7   34   35   37      0.026
  32   34   35   13      0.026
  32   34   35   37    179.974
  13   35   37   67    179.974
  13   35   37   68    179.974
  13   35   37   69      0.026
  34   35   37   67      0.026
  34   35   37   68      0.026
  34   35   37   69    179.974