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N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide; phosphoric acid
N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide; phosphoric acid ID: AN-5306
CAS:857876-30-3
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(O)(O)O.P(=O)(O)(O)O.O=C(Nc1cc2NCC(c2cc1)(C)C)c1c(NCc2ccncc2)nccc1	16097729
FORMULA: C22H29N5O9P2
MASS: 569.4413
EXACT MASS: 569.1440508
INTERATOMIC DISTANCES

              P   1      P   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   P   2    9.4379     0.0000 
   O   3    7.8015     7.0744     0.0000 
   O   4    9.9913     1.0000     6.7465     0.0000 
   O   5    8.9622     1.0000     7.5218     2.0000     0.0000 
   O   6    8.5973     1.0000     6.1664     1.4142     1.4142     0.0000 
   O   7    1.0000     8.9622     6.8249     9.4379     8.5771     8.0722 
   O   8    1.0001     9.9914     8.7834    10.6104     9.4380     9.2015 
   O   9    1.0000    10.3070     8.0623    10.8160     9.8732     9.4379 
   O  10   10.3070     1.0000     8.0043     1.4142     1.4142     2.0000 
   O  11    1.0000     8.5973     7.6633     9.2014     8.0722     7.7944 
   N  12   11.8697     6.7293     4.5994     5.8668     7.6255     6.3191 
   N  13    8.3246     5.5218     1.7321     5.0950     6.0845     4.6831 
   N  14    6.1823     7.4852     1.7320     7.3822     7.7175     6.5018 
   N  15    4.9001     6.5156     2.9999     6.6274     6.5563     5.5164 
   N  16    7.6574    11.0757     4.3589    10.9151    11.3227    10.0990 
   C  17   12.1329     8.1411     4.4209     7.3350     8.9862     7.6248 
   C  18   12.5511     7.7212     5.0190     6.8510     8.6196     7.3113 
   C  19   11.1423     7.4888     3.4641     6.7492     8.2833     6.8938 
   C  20   10.9648     6.5604     3.6055     5.7887     7.3871     6.0177 
   C  21   13.0610     9.0344     5.2959     8.1949     9.9037     8.5601 
   C  22   12.0917     8.8904     4.2910     8.1330     9.6919     8.3032 
   C  23   10.4303     7.7198     2.6458     7.0757     8.4336     7.0218 
   C  24   10.0470     5.7887     3.0000     5.0968     6.5604     5.1655 
   C  25    9.2511     6.0845     2.0000     5.5218     6.7492     5.3350 
   C  26    9.4609     7.0757     1.7321     6.5218     7.7198     6.3067 
   C  27    7.5458     6.0830     1.0000     5.7855     6.5218     5.1684 
   C  28    6.6072     5.7855     1.7320     5.6516     6.0830     4.8147 
   C  29    5.8562     6.5563     2.0000     6.5156     6.7465     5.5644 
   C  30    6.5368     4.8403     2.6457     4.7851     5.0950     3.8562 
   C  31    5.6446     8.2789     2.6457     8.2468     8.4304     7.2838 
   C  32    5.6961     4.7851     3.4641     4.9362     4.8403     3.7867 
   C  33    4.8048     5.6930     3.6055     5.9058     5.6516     4.7031 
   C  34    6.2278     9.1970     2.9999     9.1134     9.3870     8.2077 
   C  35    5.9519    10.0049     4.0000     9.9783    10.1306     9.0082 
   C  36    7.2159     9.3870     2.6457     9.1970     9.6771     8.4200 
   C  37    6.7343    10.9152     4.5826    10.8448    11.0758     9.9226 
   C  38    7.8737    10.3518     3.4641    10.1305    10.6626     9.3919 
   H  39   12.9503     7.6420     5.5310     6.7332     8.5711     7.3087 
   H  40   13.0754     8.3198     5.4555     7.4382     9.2257     7.9246 
   H  41   13.2960     8.7879     5.5975     7.9143     9.6860     8.3735 
   H  42   13.6415     9.5987     5.8585     8.7429    10.4801     9.1467 
   H  43   12.8515     9.3157     5.0527     8.5115    10.1547     8.7865 
   H  44   12.7117     9.2954     4.9110     8.5029    10.1248     8.7504 
   H  45   12.1077     9.3785     4.3262     8.6488    10.1543     8.7549 
   H  46   11.4717     8.5113     3.6711     7.7949     9.2802     7.8795 
   H  47   12.0191     6.3480     4.9775     5.4487     7.2737     6.0132 
   H  48   10.6231     8.3251     2.8292     7.6913     9.0254     7.6120 
   H  49   10.0067     5.2006     3.3533     4.4872     5.9964     4.6145 
   H  50    9.0338     7.3394     1.2347     6.8525     7.9233     6.5194 
   H  51    8.2759     4.9018     2.2901     4.4852     5.4716     4.0673 
   H  52    7.0822     4.3766     2.8292     4.2431     4.7229     3.4162 
   H  53    6.7986     7.6146     1.2347     7.4304     7.9217     6.6504 
   H  54    5.1976     8.6468     3.2656     8.6710     8.7378     7.6475 
   H  55    5.1726     7.8504     2.8113     7.8770     7.9504     6.8512 
   H  56    5.7876     4.2772     4.0130     4.5148     4.2668     3.2879 
   H  57    4.2818     5.8057     4.2100     6.1167     5.6566     4.8389 
   H  58    5.3679     9.9766     4.3433    10.0121    10.0411     8.9767 
   H  59    7.4684     8.9511     2.0699     8.7161     9.2883     7.9986 
   H  60    6.7002    11.4185     5.1927    11.3786    11.5453    10.4224 
   H  61    8.4767    10.5344     3.5191    10.2568    10.8970     9.5928 
   H  62    1.4158    10.3447     7.6663    10.8024     9.9666     9.4462 
   H  63    1.4158    10.6082     9.1965    11.2208    10.0578     9.8132 
   H  64    1.4157     8.3441     6.4157     8.8180     7.9682     7.4524 
   H  65    8.6686     1.4158     5.6587     1.3894     2.0195     0.6201 
   H  66    8.3441     1.4157     7.2321     2.3715     0.6200     1.3894 
   H  67   10.6082     1.4158     7.1971     0.6201     2.3716     2.0195 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    1.4142     1.4142     0.0000 
   O  10    9.8732    10.8161    11.1980     0.0000 
   O  11    1.4142     1.4143     2.0000     9.4379     0.0000 
   N  12   10.9668    12.7871    12.3166     7.2551    11.4927     0.0000 
   N  13    7.4172     9.2512     8.7693     6.4069     7.9811     3.5497 
   N  14    5.1900     7.1767     6.3739     8.4725     6.1493     6.2795 
   N  15    3.9657     5.8563     5.3056     7.5151     4.6769     7.0111 
   N  16    6.7343     8.5977     7.3562    12.0563     8.0720     8.4973 
   C  17   11.1794    13.0934    12.4590     8.7417    11.8822     1.6095 
   C  18   11.6231    13.4895    12.9432     8.2328    12.2283     0.9941 
   C  19   10.1915    12.1011    11.4784     8.1634    10.8880     1.6118 
   C  20   10.0470    11.8959    11.3824     7.2018    10.6251     0.9942 
   C  21   12.0984    14.0288    13.3568     9.5899    12.8364     2.3405 
   C  22   11.1159    13.0713    12.3400     9.5464    11.9225     2.5795 
   C  23    9.4609    11.4052    10.7080     8.4786    10.2431     2.5577 
   C  24    9.1465    10.9649    10.5012     6.5065     9.6751     1.8228 
   C  25    8.3246    10.1916     9.6532     6.8978     8.9432     2.6956 
   C  26    8.4985    10.4304     9.7662     7.8965     9.2541     2.9792 
   C  27    6.6072     8.4985     7.9252     7.0209     7.2848     4.4209 
   C  28    5.6895     7.5459     7.0374     6.7648     6.3075     5.2800 
   C  29    4.9001     6.8250     6.1995     7.5503     5.6708     6.1500 
   C  30    5.6961     7.4172     7.0945     5.8298     6.0933     5.4101 
   C  31    4.6451     6.6443     5.7039     9.2751     5.7608     7.2371 
   C  32    4.9155     6.5369     6.3283     5.7841     5.1811     6.3720 
   C  33    3.9752     5.6896     5.3811     6.6858     4.3837     7.1096 
   C  34    5.2442     7.2160     6.1423    10.1884     6.4687     7.5488 
   C  35    5.0141     6.9073     5.7127    11.0022     6.3416     8.5399 
   C  36    6.2278     8.2070     7.1422    10.3602     7.4248     6.9750 
   C  37    5.8366     7.6574     6.3897    11.9090     7.2023     8.9744 
   C  38    6.9073     8.8476     7.6944    11.3186     8.1722     7.5007 
   H  39   12.0372    13.8755    13.3749     8.0860    12.5910     1.1148 
   H  40   12.1375    14.0219    13.4427     8.8113    12.7760     1.6056 
   H  41   12.3467    14.2524    13.6320     9.2919    13.0283     2.0606 
   H  42   12.6744    14.6131    13.9204    10.1296    13.4314     2.8762 
   H  43   11.8774    13.8294    13.1051     9.9177    12.6720     2.7348 
   H  44   11.7358    13.6912    12.9581     9.9116    12.5405     2.7662 
   H  45   11.1216    13.0960    12.3065    10.0630    11.9893     3.1902 
   H  46   10.4960    12.4514    11.7220     9.2085    11.3046     2.5347 
   H  47   11.1399    12.9161    12.5092     6.8144    11.5948     0.6200 
   H  48    9.6408    11.6084    10.8465     9.0924    10.4906     3.0272 
   H  49    9.1362    10.8995    10.5138     5.8990     9.5773     1.9872 
   H  50    8.0589    10.0138     9.2955     8.1995     8.8777     3.5979 
   H  51    7.4045     9.1737     8.7844     5.7890     7.8622     3.6368 
   H  52    6.2653     7.9413     7.6703     5.3516     6.5941     4.9727 
   H  53    5.8049     7.7940     6.9733     8.5870     6.7687     5.8335 
   H  54    4.2049     6.1928     5.1858     9.6463     5.3980     7.8553 
   H  55    4.1739     6.1718     5.3128     8.8497     5.2235     7.3232 
   H  56    5.0826     6.5698     6.4940     5.2706     5.1789     6.5642 
   H  57    3.5057     5.1361     4.9197     6.7821     3.8032     7.6941 
   H  58    4.4463     6.3134     5.1013    10.9765     5.7969     8.9286 
   H  59    6.4709     8.4665     7.4694     9.9130     7.6001     6.3553 
   H  60    5.8505     7.5866     6.2687    12.4153     7.2449     9.5942 
   H  61    7.5054     9.4541     8.3105    11.4858     8.7547     7.2607 
   H  62    1.3894     2.0195     0.6201    11.2602     2.3716    12.0056 
   H  63    2.3716     0.6200     1.3894    11.4353     2.0195    13.2846 
   H  64    0.6200     2.3716     2.0194     9.2580     1.3894    10.4551 
   H  65    8.0819     9.3259     9.4702     2.3716     7.9123     5.7092 
   H  66    7.9682     8.8181     9.2580     2.0194     7.4524     7.7084 
   H  67   10.0578    11.2209    11.4353     1.3894     9.8132     5.9292 

              N  13      N  14      N  15      N  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    3.0000     0.0000 
   N  15    3.4641     1.7320     0.0000 
   N  16    6.0828     3.6055     5.0000     0.0000 
   C  17    3.9773     6.1500     7.2370     7.7024     0.0000 
   C  18    4.2473     6.7446     7.6576     8.5813     0.9940     0.0000 
   C  19    2.9999     5.1961     6.2449     6.9999     0.9941     1.6095 
   C  20    2.6457     5.2915     6.0827     7.5498     1.6117     1.6095 
   C  21    4.9676     7.0093     8.1759     8.2422     1.0000     1.4094 
   C  22    4.2514     5.9687     7.2457     7.0667     1.0000     1.9694 
   C  23    2.6457     4.3589     5.5677     6.0000     1.8228     2.5962 
   C  24    1.7320     4.5826     5.1961     7.2111     2.5576     2.5962 
   C  25    1.0000     3.6055     4.3589     6.2450     2.9792     3.3000 
   C  26    1.7320     3.4641     4.5826     5.5677     2.6956     3.3000 
   C  27    1.0001     2.0000     2.6457     5.1961     4.5993     5.0190 
   C  28    1.7321     1.7320     1.7320     5.2915     5.5765     5.9447 
   C  29    2.6458     1.0000     1.0000     4.5826     6.2794     6.7446 
   C  30    2.0000     2.6457     2.0000     6.2450     5.9755     6.1919 
   C  31    4.0000     1.0000     2.0000     3.0000     7.0111     7.6576 
   C  32    3.0000     3.0000     1.7320     6.5574     6.9750     7.1756 
   C  33    3.6055     2.6457     1.0000     6.0000     7.5488     7.8510 
   C  34    4.5826     1.7320     3.0000     2.0000     7.1096     7.8510 
   C  35    5.5678     2.6458     3.6056     1.7321     8.0549     8.8198 
   C  36    4.3589     2.0000     3.6055     1.7320     6.3721     7.1756 
   C  37    6.2450     3.4641     4.5826     1.0001     8.3230     9.1537 
   C  38    5.1962     3.0000     4.5826     1.0000     6.7077     7.5822 
   H  39    4.6259     7.2448     8.0740     9.1836     1.6056     0.6200 
   H  40    4.8018     7.1873     8.1761     8.8149     1.1148     0.6199 
   H  41    5.0820     7.3263     8.3972     8.7535     1.1766     1.0669 
   H  42    5.5833     7.5594     8.7647     8.6182     1.6199     1.8999 
   H  43    4.9292     6.7345     7.9966     7.7468     1.1766     1.8983 
   H  44    4.8301     6.5859     7.8640     7.5746     1.1766     1.9700 
   H  45    4.5252     5.9387     7.3200     6.7171     1.6200     2.5836 
   H  46    3.6863     5.3522     6.6278     6.5780     1.1766     2.1552 
   H  47    3.7576     6.6121     7.2118     8.9973     2.2072     1.4479 
   H  48    3.1407     4.4726     5.8193     5.7152     1.9872     2.8922 
   H  49    1.8396     4.8212     5.2330     7.6540     3.0271     2.8922 
   H  50    1.8397     2.9436     4.2029     4.9563     3.2152     3.8842 
   H  51    0.6200     3.3533     3.5191     6.6018     4.2943     4.4344 
   H  52    1.7732     3.1408     2.6200     6.7056     5.6713     5.8026 
   H  53    2.7431     0.6200     2.2900     3.4849     5.6055     6.2419 
   H  54    4.5875     1.5967     2.1943     2.9561     7.6250     8.2770 
   H  55    3.9400     1.0813     1.4332     3.5889     7.2309     7.8153 
   H  56    3.3533     3.6200     2.2901     7.1725     7.2892     7.4144 
   H  57    4.2101     3.1408     1.4158     6.3328     8.1630     8.4508 
   H  58    5.8193     2.8292     3.4849     2.2901     8.5247     9.2578 
   H  59    3.7980     1.7732     3.4849     2.2900     5.7741     6.5651 
   H  60    6.8429     4.0130     5.0104     1.4158     8.9322     9.7686 
   H  61    5.2330     3.3533     5.0104     1.4157     6.3603     7.2678 
   H  62    8.4703     5.9557     5.0141     6.7628    12.0804    12.5991 
   H  63    9.7402     7.5546     6.3138     8.7400    13.5429    13.9666 
   H  64    6.9092     4.8351     3.4884     6.7002    10.7244    11.1358 
   H  65    4.1234     6.1110     5.2583     9.6870     7.0052     6.7002 
   H  66    5.8828     7.3093     6.0705    10.9073     9.0014     8.7004 
   H  67    5.5120     7.9145     7.2156    11.4185     7.4524     6.8953 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.9694     2.5809     0.0000 
   C  22    1.4094     2.3450     1.1756     0.0000 
   C  23    1.0000     1.7320     2.6513     1.6843     0.0000 
   C  24    1.7320     1.0000     3.5488     3.1404     2.0000     0.0000 
   C  25    2.0000     1.7320     3.9679     3.2729     1.7320     1.0000 
   C  26    1.7320     2.0000     3.6003     2.6832     1.0000     1.7320 
   C  27    3.6055     3.4641     5.5524     4.6825     3.0000     2.6458 
   C  28    4.5826     4.3589     6.5392     5.6823     4.0000     3.4641 
   C  29    5.2915     5.1961     7.2050     6.2560     4.5826     4.3589 
   C  30    5.0000     4.5826     6.9673     6.2290     4.5826     3.6055 
   C  31    6.0827     6.2449     7.8282     6.7435     5.1961     5.5677 
   C  32    6.0000     5.5677     7.9672     7.2224     5.5677     4.5826 
   C  33    6.5574     6.2449     8.5221     7.6820     6.0000     5.2915 
   C  34    6.2449     6.5574     7.8421     6.7054     5.2915     6.0000 
   C  35    7.2111     7.5498     8.7550     7.6036     6.2450     7.0000 
   C  36    5.5677     6.0000     7.0403     5.8822     4.5826     5.5677 
   C  37    7.5498     8.0000     8.9369     7.7654     6.5575     7.5499 
   C  38    6.0000     6.5574     7.2652     6.0900     5.0000     6.2450 
   H  39    2.1908     1.9925     1.8210     2.5575     3.1879     2.9160 
   H  40    1.9925     2.1908     1.0041     1.9045     2.9160     3.1878 
   H  41    2.1553     2.5344     0.6200     1.7163     2.9880     3.5332 
   H  42    2.5836     3.1912     0.6199     1.6196     3.2143     4.1654 
   H  43    1.9700     2.7690     0.6200     0.7661     2.4289     3.6705 
   H  44    1.8983     2.7382     0.7662     0.6200     2.2990     3.6156 
   H  45    1.8999     2.8814     1.6197     0.6200     1.8815     3.5952 
   H  46    1.0668     2.0663     1.7163     0.6200     1.0757     2.7239 
   H  47    2.2101     1.4479     2.8528     3.1898     3.1227     2.0433 
   H  48    1.4158     2.2901     2.6323     1.5111     0.6200     2.6200 
   H  49    2.2901     1.4158     3.9929     3.6965     2.6200     0.6200 
   H  50    2.2900     2.6199     4.0669     3.0579     1.4157     2.2900 
   H  51    3.3532     2.8291     5.2940     4.6773     3.1407     1.8396 
   H  52    4.7206     4.2028     6.6704     6.0148     4.4186     3.2069 
   H  53    4.6695     4.8399     6.4418     5.3819     3.7980     4.2029 
   H  54    6.7003     6.8636     8.4338     7.3403     5.8077     6.1774 
   H  55    6.2747     6.3409     8.0893     7.0416     5.4395     5.5909 
   H  56    6.3328     5.8193     8.2877     7.6043     5.9770     4.8212 
   H  57    7.1725     6.8428     9.1384     8.3020     6.6200     5.8809 
   H  58    7.6540     7.9350     9.2559     8.1156     6.7055     7.3297 
   H  59    4.9562     5.3800     6.4651     5.3158     3.9755     4.9563 
   H  60    8.1660     8.6200     9.5334     8.3602     7.1725     8.1660 
   H  61    5.7153     6.3470     6.8564     5.6822     4.7206     6.1257 
   H  62   11.1074    11.0570    12.9607    11.9227    10.3094    10.2003 
   H  63   12.5532    12.3806    14.4668    13.4875    11.8315    11.4619 
   H  64    9.7329     9.5491    11.6576    10.7013     9.0338     8.6325 
   H  65    6.2748     5.3978     7.9421     7.6842     6.4152     4.5474 
   H  66    8.2498     7.3916     9.9430     9.6585     8.3266     6.5181 
   H  67    6.9364     5.9540     8.2695     8.2946     7.3394     5.3423 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.7321     2.0000     0.0000 
   C  28    2.6458     3.0000     1.0000     0.0000 
   C  29    3.4641     3.6055     1.7320     1.0000     0.0000 
   C  30    3.0000     3.6056     1.7320     1.0000     1.7320     0.0000 
   C  31    4.5826     4.3589     2.9999     2.6457     1.7320     3.4641 
   C  32    4.0000     4.5826     2.6457     1.7320     2.0000     1.0000 
   C  33    4.5826     5.0000     2.9999     2.0000     1.7320     1.7320 
   C  34    5.0000     4.5826     3.6055     3.4641     2.6457     4.3589 
   C  35    6.0000     5.5678     4.5826     4.3589     3.4641     5.1962 
   C  36    4.5826     4.0000     3.4641     3.6055     3.0000     4.5826 
   C  37    6.5575     6.0000     5.2915     5.1962     4.3589     6.0828 
   C  38    5.2915     4.5826     4.3589     4.5826     4.0000     5.5678 
   H  39    3.7237     3.8335     5.4555     6.3478     7.1873     6.5165 
   H  40    3.8334     3.7237     5.5310     6.4772     7.2448     6.7663 
   H  41    4.0947     3.8715     5.7541     6.7209     7.4467     7.0674 
   H  42    4.5834     4.1831     6.1507     7.1413     7.7881     7.5833 
   H  43    3.9359     3.4213     5.4145     6.4126     7.0100     6.9216 
   H  44    3.8411     3.2955     5.2926     6.2918     6.8752     6.8177 
   H  45    3.5854     2.8570     4.8382     5.8336     6.3214     6.4594 
   H  46    2.7274     2.0754     4.0753     5.0753     5.6371     5.6471 
   H  47    3.0069     3.4394     4.6890     5.4832     6.3978     5.5025 
   H  48    2.2901     1.4158     3.3533     4.3433     4.8212     5.0104 
   H  49    1.4158     2.2901     2.8292     3.5191     4.4726     3.4849 
   H  50    1.4158     0.6200     1.7733     2.7431     3.2070     3.4849 
   H  51    1.4158     2.2901     1.4158     1.8397     2.8292     1.7733 
   H  52    2.7430     3.4849     1.8397     1.4158     2.2901     0.6201 
   H  53    3.2070     2.9436     1.7732     1.8397     1.4158     2.8292 
   H  54    5.1957     4.9779     3.5888     3.1512     2.1828     3.8917 
   H  55    4.6339     4.5430     2.9561     2.4059     1.4156     3.1022 
   H  56    4.3433     5.0104     3.1407     2.2901     2.6200     1.4158 
   H  57    5.1928     5.6200     3.6200     2.6200     2.2901     2.2901 
   H  58    6.3328     5.9770     4.8212     4.4726     3.5192     5.2330 
   H  59    3.9755     3.3800     2.9435     3.2069     2.7431     4.2029 
   H  60    7.1725     6.6200     5.8808     5.7415     4.8708     6.6018 
   H  61    5.2100     4.4187     4.4726     4.8212     4.3433     5.8193 
   H  62    9.3250     9.3848     7.5929     6.7411     5.8610     6.8792 
   H  63   10.6666    10.8665     8.9594     8.0229     7.2641     7.9412 
   H  64    7.8359     8.0589     6.1332     5.1916     4.4534     5.1388 
   H  65    4.7392     5.7182     4.6673     4.3962     5.2064     3.4769 
   H  66    6.6150     7.5619     6.2354     5.7210     6.3247     4.7229 
   H  67    5.8560     6.8525     6.2558     6.1825     7.0694     5.3442 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.6055     0.0000 
   C  33    3.0000     1.0000     0.0000 
   C  34    1.0000     4.5826     4.0000     0.0000 
   C  35    1.7321     5.2915     4.5826     1.0001     0.0000 
   C  36    1.7320     5.0000     4.5826     1.0000     1.7321     0.0000 
   C  37    2.6458     6.2450     5.5678     1.7321     1.0000     2.0000 
   C  38    2.6457     6.0000     5.5678     1.7320     2.0000     1.0000 
   H  39    8.1761     7.4832     8.2073     8.4071     9.3831     7.7554 
   H  40    8.0740     7.7554     8.4070     8.2074     9.1594     7.4832 
   H  41    8.1828     8.0628     8.6770     8.2571     9.1904     7.4913 
   H  42    8.3547     8.5833     9.1285     8.3242     9.2169     7.4918 
   H  43    7.5081     7.9192     8.4102     7.4556     8.3430     6.6167 
   H  44    7.3522     7.8138     8.2908     7.2912     8.1758     6.4488 
   H  45    6.6481     7.4395     7.8279     6.5196     7.3781     5.6465 
   H  46    6.1371     6.6363     7.0752     6.1264     7.0394     5.3276 
   H  47    7.5886     6.4308     7.2264     7.9608     8.9578     7.4361 
   H  48    5.2330     5.9770     6.3328     5.2100     6.1257     4.4186 
   H  49    5.8193     4.4186     5.2100     6.3328     7.3297     5.9770 
   H  50    3.7980     4.4187     4.7206     3.9755     4.9563     3.3800 
   H  51    4.3433     2.7431     3.4849     5.0104     5.9770     4.8708 
   H  52    4.0130     1.4158     2.2901     4.8708     5.7415     5.0104 
   H  53    1.4157     3.3533     3.1407     1.8396     2.8292     1.7732 
   H  54    0.6200     3.8981     3.1670     1.0813     1.4156     2.0296 
   H  55    0.6200     3.1102     2.4267     1.5967     2.1829     2.3451 
   H  56    4.2100     0.6200     1.4158     5.1927     5.8809     5.6200 
   H  57    3.3533     1.4158     0.6201     4.3433     4.8212     5.0104 
   H  58    1.8397     5.2100     4.4187     1.4158     0.6200     2.2901 
   H  59    1.8396     4.7206     4.4186     1.4157     2.2901     0.6200 
   H  60    3.1408     6.7056     5.9770     2.2901     1.4158     2.6200 
   H  61    3.1407     6.3328     5.9770     2.2900     2.6200     1.4158 
   H  62    5.2325     6.1736     5.1983     5.6123     5.1386     6.6112 
   H  63    6.9623     7.0822     6.2096     7.4685     7.0836     8.4665 
   H  64    4.3884     4.3294     3.4094     5.0797     4.9682     6.0388 
   H  65    6.9372     3.5541     4.5180     7.8334     8.6685     7.9887 
   H  66    7.9811     4.3767     5.1408     8.9511     9.6641     9.2883 
   H  67    8.7973     5.5362     6.5117     9.6466    10.5266     9.6937 

              C  37      C  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.7321     0.0000 
   H  39    9.7402     8.1839     0.0000 
   H  40    9.4375     7.8211     0.8295     0.0000 
   H  41    9.4173     7.7680     1.3101     0.4915     0.0000 
   H  42    9.3510     7.6562     2.1859     1.3664     0.8767     0.0000 
   H  43    8.4746     6.7819     2.3843     1.5949     1.2400     0.8768 
   H  44    8.3036     6.6100     2.4815     1.7111     1.3832     1.0474 
   H  45    7.4662     5.7611     3.1627     2.4719     2.2177     1.9045 
   H  46    7.2403     5.5903     2.7736     2.2573     2.1788     2.2177 
   H  47    9.4356     8.0053     1.2979     1.9993     2.4848     3.3418 
   H  48    6.3470     4.7206     3.5073     3.1006     3.0741     3.1274 
   H  49    7.9350     6.7055     3.1005     3.5072     3.9000     4.5990 
   H  50    5.3801     3.9755     4.4322     4.2779     4.3895     4.6249 
   H  51    6.7056     5.7415     4.7443     5.0196     5.3435     5.9138 
   H  52    6.6019     5.9770     6.0864     6.3935     6.7228     7.2899 
   H  53    3.5192     2.7431     6.7618     6.6616     6.7796     6.9819 
   H  54    2.4060     2.8114     8.7961     8.6911     8.7953     8.9546 
   H  55    3.1512     3.2657     8.3067     8.2649     8.4073     8.6368 
   H  56    6.8428     6.6200     7.6791     8.0090     8.3424     8.9069 
   H  57    5.8193     5.9770     8.7964     9.0116     9.2873     9.7457 
   H  58    1.4158     2.6200     9.8080     9.6210     9.6729     9.7333 
   H  59    2.6200     1.4158     7.1419     6.8828     6.9028     6.9314 
   H  60    0.6200     2.2901    10.3567    10.0469    10.0202     9.9385 
   H  61    2.2901     0.6200     7.8785     7.4665     7.3817     7.2166 
   H  62    5.7900     7.1293    13.0483    13.0838    13.2561    13.5149 
   H  63    7.7770     9.0547    14.3660    14.4897    14.7076    15.0445 
   H  64    5.8505     6.7832    11.5348    11.6615    11.8856    12.2415 
   H  65    9.5593     8.9475     6.7093     7.3148     7.7609     8.5302 
   H  66   10.6216    10.2809     8.6957     9.3140     9.7622    10.5322 
   H  67   11.3786    10.6128     6.7226     7.4631     7.9475     8.7951 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.1723     0.0000 
   H  45    1.0474     0.8768     0.0000 
   H  46    1.3832     1.2400     0.8768     0.0000 
   H  47    3.2972     3.3422     3.8036     3.1541     0.0000 
   H  48    2.2752     2.1203     1.5016     0.9165     3.6200     0.0000 
   H  49    4.1767     4.1366     4.1784     3.3145     2.0176     3.2400 
   H  50    3.8185     3.6779     3.1214     2.4379     4.0585     1.6199 
   H  51    5.3169     5.2314     5.0011     4.1418     3.7437     3.6739 
   H  52    6.6753     6.5834     6.2985     5.4573     5.0163     4.9003 
   H  53    6.1481     5.9969     5.3336     4.7684     6.2029     3.8787 
   H  54    8.1036     7.9460     7.2279     6.7372     8.2024     5.8293 
   H  55    7.8077     7.6574     6.9938     6.4265     7.6312     5.5403 
   H  56    8.2792     8.1825     7.8575     7.0332     6.5659     6.4201 
   H  57    9.0298     8.9106     8.4467     7.6953     7.7920     6.9508 
   H  58    8.8628     8.6974     7.9149     7.5399     9.3207     6.6237 
   H  59    6.0592     5.8931     5.1099     4.7493     6.8164     3.8358 
   H  60    9.0628     8.8914     8.0476     7.8420    10.0554     6.9530 
   H  61    6.3482     6.1758     5.3131     5.2157     7.7911     4.3800 
   H  62   12.6888    12.5387    11.8664    11.3072    12.2242    10.4212 
   H  63   14.2489    14.1074    13.4903    12.8676    13.4301    12.0116 
   H  64   11.4588    11.3212    10.7338    10.0815    10.6095     9.2430 
   H  65    8.1665     8.1303     8.1385     7.2637     5.4162     7.0090 
   H  66   10.1585    10.1183    10.0941     9.2174     7.3993     8.9039 
   H  67    8.6241     8.6277     8.8333     7.9957     5.4638     7.9588 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    1.7320     2.4522     0.0000 
   H  52    3.0073     3.4724     1.3800     0.0000 
   H  53    4.5048     2.3903     3.1864     3.2380     0.0000 
   H  54    6.4154     4.4138     4.9034     4.4690     2.0354     0.0000 
   H  55    5.7792     4.0245     4.2030     3.6871     1.6620     0.7970 
   H  56    4.5826     4.9003     3.0000     1.6200     3.9665     4.4781 
   H  57    5.7745     5.3371     4.0602     2.8060     3.6739     3.4184 
   H  58    7.6200     5.3763     6.1810     5.8081     3.1269     1.3414 
   H  59    5.3763     2.7601     4.3318     4.5826     1.3800     2.2860 
   H  60    8.5459     6.0000     7.2920     7.1371     4.1077     2.8162 
   H  61    6.6237     3.8358     5.8081     6.1810     3.0000     3.3700 
   H  62   10.2458     8.8940     8.5250     7.4717     6.5425     4.6903 
   H  63   11.4162    10.4304     9.6864     8.4782     8.1668     6.4773 
   H  64    8.5993     7.6444     6.8676     5.6962     5.4547     4.0106 
   H  65    3.9945     5.9519     3.5042     2.9814     6.2155     7.3361 
   H  66    5.9822     7.7198     5.2829     4.4070     7.5501     8.2616 
   H  67    4.7236     7.2213     4.9147     4.7851     7.9353     9.2354 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.6980     0.0000 
   H  57    2.7467     1.6200     0.0000 
   H  58    2.1355     5.7745     4.5826     0.0000 
   H  59    2.3980     5.3371     4.9003     2.8059     0.0000 
   H  60    3.5955     7.2920     6.1810     1.6200     3.2400     0.0000 
   H  61    3.7574     6.9508     6.4201     3.2400     1.6200     2.8059 
   H  62    4.8813     6.3957     4.7891     4.5232     6.9634     5.6561 
   H  63    6.5231     7.1396     5.6729     6.4762     8.7623     7.6574 
   H  64    3.8690     4.4755     2.9148     4.4380     6.2278     5.9295 
   H  65    6.5396     3.1255     4.7301     8.6743     7.5432    10.0772 
   H  66    7.4813     3.7838     5.1087     9.5502     8.9257    11.0758 
   H  67    8.4437     5.1266     6.7322    10.5768     9.1970    11.9207 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    7.7473     0.0000 
   H  63    9.6681     2.0023     0.0000 
   H  64    7.3653     2.0022     2.8315     0.0000 
   H  65    9.1217     9.4379     9.9299     7.4629     0.0000 
   H  66   10.5420     9.3575     9.4380     7.3610     2.0022     0.0000 
   H  67   10.7154    11.4224    11.8322     9.4380     2.0023     2.8315 

              H  67
              -----------
   H  67    0.0000 



ATOMIC CHARGES
   P   1    0.4698173845
   P   2    0.4698173845
   O   3   -0.2697322204
   O   4   -0.3027211954
   O   5   -0.3027211954
   O   6   -0.3027211954
   O   7   -0.3027211954
   O   8   -0.3027211954
   O   9   -0.3027211954
   O  10   -0.2277181216
   O  11   -0.2277181216
   N  12   -0.3427320199
   N  13   -0.2813512847
   N  14   -0.3243564486
   N  15   -0.2397397955
   N  16   -0.2632400301
   C  17    0.0072851073
   C  18    0.0183099837
   C  19   -0.0193128762
   C  20    0.0326909950
   C  21   -0.0542976307
   C  22   -0.0542976307
   C  23   -0.0545063155
   C  24   -0.0193066579
   C  25    0.0354342304
   C  26   -0.0400783972
   C  27    0.2515697572
   C  28    0.0766510279
   C  29    0.1311423944
   C  30   -0.0448713731
   C  31    0.0357799841
   C  32   -0.0427489709
   C  33    0.0297242486
   C  34   -0.0275076058
   C  35   -0.0389175545
   C  36   -0.0389175545
   C  37    0.0278582664
   C  38    0.0278582664
   H  39    0.0469581927
   H  40    0.0469581927
   H  41    0.0238623959
   H  42    0.0238623959
   H  43    0.0238623959
   H  44    0.0238623959
   H  45    0.0238623959
   H  46    0.0238623959
   H  47    0.1461010125
   H  48    0.0621615884
   H  49    0.0654599819
   H  50    0.0636150056
   H  51    0.1551353295
   H  52    0.0626574705
   H  53    0.1478086107
   H  54    0.0511150074
   H  55    0.0511150074
   H  56    0.0632863902
   H  57    0.0830046065
   H  58    0.0635872436
   H  59    0.0635872436
   H  60    0.0829424230
   H  61    0.0829424230
   H  62    0.2220214411
   H  63    0.2220214411
   H  64    0.2220214411
   H  65    0.2220214411
   H  66    0.2220214411
   H  67    0.2220214411


BOND ANGLES
   7    1    8   O3    P   O3    179.974
   7    1    9   O3    P   O3     90.000
   7    1   11   O3    P   O2     90.000
   8    1    9   O3    P   O3     89.997
   8    1   11   O3    P   O2     90.003
   9    1   11   O3    P   O2    179.974
   4    2    5   O3    P   O3    179.974
   4    2    6   O3    P   O3     90.000
   4    2   10   O3    P   O2     90.000
   5    2    6   O3    P   O3     90.000
   5    2   10   O3    P   O2     90.000
   6    2   10   O3    P   O2    179.974
   2    4   67    P   O3   HO    120.002
   2    5   66    P   O3   HO    119.998
   2    6   65    P   O3   HO    120.002
   1    7   64    P   O3   HO    119.998
   1    8   63    P   O3   HO    120.000
   1    9   62    P   O3   HO    120.002
  18   12   20   C3  Npl  Car    108.094
  18   12   47   C3  Npl   HC    125.953
  20   12   47  Car  Npl   HC    125.952
  25   13   27  Car  Nam   C2    120.001
  25   13   51  Car  Nam   HC    120.001
  27   13   51   C2  Nam   HC    119.998
  29   14   31  Car  Npl   C3    120.001
  29   14   53  Car  Npl   HC    120.002
  31   14   53   C3  Npl   HC    119.998
  29   15   33  Car  Nar  Car    120.001
  37   16   38  Car  Nar  Car    120.001
  18   17   19   C3   C3  Car    108.103
  18   17   21   C3   C3   C3     89.952
  18   17   22   C3   C3   C3    161.951
  19   17   21  Car   C3   C3    161.945
  19   17   22  Car   C3   C3     89.946
  21   17   22   C3   C3   C3     72.000
  12   18   17  Npl   C3   C3    108.101
  12   18   39  Npl   C3   HC     83.955
  12   18   40  Npl   C3   HC    167.934
  17   18   39   C3   C3   HC    167.944
  17   18   40   C3   C3   HC     83.965
  39   18   40   HC   C3   HC     83.979
  17   19   20   C3  Car  Car    107.848
  17   19   23   C3  Car  Car    132.151
  20   19   23  Car  Car  Car    120.001
  12   20   19  Npl  Car  Car    107.854
  12   20   24  Npl  Car  Car    132.146
  19   20   24  Car  Car  Car    120.001
  17   21   41   C3   C3   HC     90.002
  17   21   42   C3   C3   HC    179.974
  17   21   43   C3   C3   HC     89.998
  41   21   42   HC   C3   HC     89.993
  41   21   43   HC   C3   HC    179.974
  42   21   43   HC   C3   HC     90.007
  17   22   44   C3   C3   HC     90.001
  17   22   45   C3   C3   HC    179.974
  17   22   46   C3   C3   HC     89.999
  44   22   45   HC   C3   HC     90.000
  44   22   46   HC   C3   HC    179.974
  45   22   46   HC   C3   HC     90.000
  19   23   26  Car  Car  Car    119.999
  19   23   48  Car  Car   HC    120.001
  26   23   48  Car  Car   HC    120.001
  20   24   25  Car  Car  Car    119.999
  20   24   49  Car  Car   HC    120.001
  25   24   49  Car  Car   HC    120.001
  13   25   24  Nam  Car  Car    119.999
  13   25   26  Nam  Car  Car    120.001
  24   25   26  Car  Car  Car    120.001
  23   26   25  Car  Car  Car    120.001
  23   26   50  Car  Car   HC    119.998
  25   26   50  Car  Car   HC    120.002
   3   27   13   O2   C2  Nam    119.998
   3   27   28   O2   C2  Car    120.001
  13   27   28  Nam   C2  Car    120.001
  27   28   29   C2  Car  Car    119.999
  27   28   30   C2  Car  Car    120.001
  29   28   30  Car  Car  Car    120.001
  14   29   15  Npl  Car  Nar    120.001
  14   29   28  Npl  Car  Car    120.001
  15   29   28  Nar  Car  Car    119.999
  28   30   32  Car  Car  Car    120.001
  28   30   52  Car  Car   HC    119.997
  32   30   52  Car  Car   HC    120.002
  14   31   34  Npl   C3  Car    120.001
  14   31   54  Npl   C3   HC    159.993
  14   31   55  Npl   C3   HC     80.004
  34   31   54  Car   C3   HC     80.006
  34   31   55  Car   C3   HC    159.996
  54   31   55   HC   C3   HC     79.990
  30   32   33  Car  Car  Car    119.999
  30   32   56  Car  Car   HC    120.001
  33   32   56  Car  Car   HC    120.001
  15   33   32  Nar  Car  Car    120.001
  15   33   57  Nar  Car   HC    119.997
  32   33   57  Car  Car   HC    120.002
  31   34   35   C3  Car  Car    119.998
  31   34   36   C3  Car  Car    120.001
  35   34   36  Car  Car  Car    120.001
  34   35   37  Car  Car  Car    119.998
  34   35   58  Car  Car   HC    120.000
  37   35   58  Car  Car   HC    120.002
  34   36   38  Car  Car  Car    120.001
  34   36   59  Car  Car   HC    119.998
  38   36   59  Car  Car   HC    120.002
  16   37   35  Nar  Car  Car    119.998
  16   37   60  Nar  Car   HC    120.000
  35   37   60  Car  Car   HC    120.002
  16   38   36  Nar  Car  Car    120.001
  16   38   61  Nar  Car   HC    119.998
  36   38   61  Car  Car   HC    120.002


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