Sign In Join Free

Products Information

2-hydroxy-3-[3-(4-phenylphenyl)tetralin-1-yl]chromen-4-one
2-hydroxy-3-[3-(4-phenylphenyl)tetralin-1-yl]chromen-4-one ID: AN-40268
CAS:56073-07-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:o1c(O)c(C2CC(Cc3c2cccc3)c2ccc(cc2)c2ccccc2)c(=O)c2c1cccc2	41735
FORMULA: C31H24O3
MASS: 444.5205
EXACT MASS: 444.1725446
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.0000     3.4641     0.0000 
   C   4    4.3589     3.6055     2.6457     0.0000 
   C   5    2.6457     2.0000     2.0000     1.7320     0.0000 
   C   6    3.4641     3.0000     1.7320     1.0000     1.0000     0.0000 
   C   7    4.5826     3.4641     3.4641     1.0001     2.0000     1.7321 
   C   8    2.9999     1.7320     2.9999     2.0000     1.0000     1.7320 
   C   9    4.0000     2.6458     3.6055     1.7321     1.7321     2.0000 
   C  10    5.1961     4.5826     2.9999     1.0000     2.6457     1.7320 
   C  11    1.7320     1.7320     1.7320     2.6457     1.0000     1.7320 
   C  12    2.6224     0.9658     3.6230     3.0415     1.7603     2.6799 
   C  13    4.6219     3.0349     4.6264     2.6799     2.6903     3.0416 
   C  14    6.0828     5.2915     4.0000     1.7321     3.4641     2.6458 
   C  15    5.2915     5.0000     2.6457     1.7320     3.0000     2.0000 
   C  16    2.0000     2.6457     1.0000     2.9999     1.7320     2.0000 
   C  17    1.0000     1.0000     2.6457     3.4641     1.7320     2.6457 
   C  18    3.4807     1.7494     4.6402     3.6767     2.7088     3.5322 
   C  19    4.4053     2.6883     5.0692     3.5321     3.0693     3.6766 
   C  20    1.7321     3.0000     1.7321     4.0000     2.6458     3.0000 
   C  21    6.9282     6.2450     4.5826     2.6458     4.3589     3.4641 
   C  22    6.2450     6.0000     3.4641     2.6457     4.0000     3.0000 
   C  23    7.0000     6.5574     4.3589     3.0000     4.5826     3.6055 
   C  24    1.0001     2.6458     2.6458     4.5826     3.0000     3.6056 
   C  25    2.6903     4.0415     2.0073     4.5977     3.4922     3.6230 
   C  26    7.9372     7.5498     5.1961     4.0000     5.5678     4.5826 
   C  27    1.7603     3.4922     3.5081     5.6113     4.0415     4.6264 
   C  28    3.0694     4.6536     3.0490     5.6239     4.4241     4.6402 
   C  29    2.7088     4.4241     3.6691     6.0693     4.6536     5.0693 
   C  30    8.7178     8.1854     6.0828     4.5826     6.2450     5.2915 
   C  31    8.1853     8.0000     5.2915     4.5826     6.0000     5.0000 
   C  32    9.6437     9.1652     6.9282     5.5678     7.2111     6.2450 
   C  33    9.1651     9.0000     6.2450     5.5678     7.0000     6.0000 
   C  34    9.8488     9.5394     7.0000     6.0000     7.5498     6.5574 
   H  35    4.9340     4.0601     3.2380     0.6201     2.2901     1.6200 
   H  36    2.6008     2.3716     1.3800     1.8396     0.6200     0.8743 
   H  37    3.8917     3.5889     1.6278     1.0812     1.5967     0.6200 
   H  38    3.1021     2.9561     1.1266     1.5968     1.0812     0.6200 
   H  39    4.9969     3.7220     4.0761     1.5969     2.5069     2.3452 
   H  40    5.1331     4.0761     3.7220     1.0813     2.5068     2.0295 
   H  41    2.0474     0.3460     3.5019     3.3913     1.8711     2.8621 
   H  42    5.2303     3.6547     5.0498     2.8621     3.1811     3.3913 
   H  43    6.1647     5.2100     4.3433     1.8397     3.5192     2.8292 
   H  44    4.8399     4.7206     2.0699     1.8396     2.7431     1.7732 
   H  45    3.5453     1.8768     5.0700     4.2806     3.2062     4.0814 
   H  46    4.9223     3.1914     5.6892     4.0814     3.6893     4.2806 
   H  47    7.4716     6.7056     5.1927     3.1408     4.8708     4.0130 
   H  48    6.4222     6.3328     3.5191     3.1407     4.3433     3.3533 
   H  49    3.1811     4.3807     1.7865     4.4322     3.5457     3.5019 
   H  50    1.8396     0.6200     4.0130     4.2100     2.6200     3.6200 
   H  51    1.8710     3.5457     4.0532     6.0158     4.3807     5.0497 
   H  52    3.6893     5.2633     3.4079     6.0346     4.9366     5.0700 
   H  53    3.2062     4.9366     4.2751     6.6892     5.2633     5.6893 
   H  54    8.6686     8.0178     6.1647     4.4187     6.1257     5.2100 
   H  55    7.7823     7.7087     4.8399     4.4186     5.7153     4.7206 
   H  56   10.1333     9.5825     7.4716     5.9770     7.6540     6.7056 
   H  57    9.3864     9.3255     6.4222     5.9770     7.3297     6.3328 
   H  58   10.4482    10.1570     7.5792     6.6200     8.1660     7.1725 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    1.7321     3.0000     2.6458     0.0000 
   C  11    3.0000     1.7320     2.6458     3.4641     0.0000 
   C  12    2.6902     1.0416     1.7760     4.0415     2.0073     0.0000 
   C  13    1.7603     1.7761     1.0416     3.4922     3.5081     2.0694 
   C  14    2.0000     3.6056     3.0000     1.0001     4.3589     4.6264 
   C  15    2.6458     3.6055     3.4641     1.0000     3.6055     4.6204 
   C  16    3.6055     2.6457     3.4641     3.6055     1.0000     3.0071 
   C  17    3.6056     2.0000     3.0000     4.3589     1.0000     1.7165 
   C  18    3.0693     1.8002     2.0694     4.6536     3.0489     1.0416 
   C  19    2.7087     2.0693     1.8001     4.4241     3.6691     1.8001 
   C  20    4.5826     3.4641     4.3590     4.5826     1.7321     3.6020 
   C  21    3.0000     4.5826     4.0000     1.7321     5.1962     5.6113 
   C  22    3.4641     4.5826     4.3589     1.7320     4.5826     5.6063 
   C  23    3.6056     5.0000     4.5826     2.0000     5.2915     6.0415 
   C  24    5.0001     3.6055     4.5826     5.2915     2.0000     3.4483 
   C  25    5.3125     4.3907     5.2242     5.0070     2.6799     4.6192 
   C  26    4.5826     6.0000     5.5678     3.0000     6.2450     7.0415 
   C  27    6.0416     4.6203     5.6064     6.2893     3.0416     4.3699 
   C  28    6.3061     5.2641     6.1489     6.0487     3.5322     5.3545 
   C  29    6.6283     5.3622     6.3160     6.6240     3.6767     5.2481 
   C  30    5.0000     6.5574     6.0000     3.6056     7.0000     7.5929 
   C  31    5.2915     6.5574     6.2450     3.6055     6.5574     7.5893 
   C  32    6.0000     7.5498     7.0000     4.5826     7.9373     8.5869 
   C  33    6.2450     7.5498     7.2111     4.5826     7.5498     8.5837 
   C  34    6.5574     8.0000     7.5498     5.0000     8.1853     9.0415 
   H  35    0.8743     2.3716     1.8397     0.8743     3.2380     3.3968 
   H  36    2.3716     1.6199     2.2901     2.6008     0.8743     2.3133 
   H  37    2.0295     2.3451     2.5068     1.4155     2.1829     3.2997 
   H  38    2.3452     2.0295     2.5069     2.1829     1.4155     2.8384 
   H  39    0.6200     2.0296     1.0812     2.1830     3.4977     2.8551 
   H  40    0.6200     2.3451     1.5967     1.4156     3.4977     3.3101 
   H  41    3.1811     1.4559     2.3300     4.3808     1.7865     0.6200 
   H  42    1.8711     2.3300     1.4558     3.5459     4.0532     2.6893 
   H  43    1.7732     3.4849     2.7431     1.4158     4.4726     4.4631 
   H  44    2.8292     3.4849     3.5192     1.4157     3.2069     4.4530 
   H  45    3.6893     2.3594     2.6893     5.2633     3.4079     1.4559 
   H  46    3.2061     2.6893     2.3593     4.9367     4.2751     2.3593 
   H  47    3.3533     5.0104     4.3433     2.2901     5.7415     6.0211 
   H  48    4.0130     5.0104     4.8708     2.2900     4.8212     6.0136 
   H  49    5.2283     4.5014     5.2578     4.7260     2.8620     4.8594 
   H  50    4.0131     2.2901     3.1408     5.1927     2.2901     1.3732 
   H  51    6.3696     4.8551     5.8535     6.7453     3.3912     4.4754 
   H  52    6.7673     5.8093     6.6680     6.3837     4.0814     5.9449 
   H  53    7.2429     5.9510     6.9133     7.2396     4.2806     5.7911 
   H  54    4.7206     6.3470     5.7153     3.4849     6.9386     7.3694 
   H  55    5.2100     6.3470     6.1257     3.4849     6.1987     7.3633 
   H  56    6.3328     7.9350     7.3297     5.0104     8.4157     8.9645 
   H  57    6.7056     7.9350     7.6540     5.0104     7.8169     8.9595 
   H  58    7.1725     8.6200     8.1661     5.6200     8.7923     9.6615 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6229     0.0000 
   C  15    4.3907     1.7321     0.0000 
   C  16    4.4034     4.5826     3.4641     0.0000 
   C  17    3.6460     5.1962     4.5826     1.7320     0.0000 
   C  18    1.8002     5.0693     5.3622     4.0488     2.6753     0.0000 
   C  19    1.0416     4.6401     5.2641     4.6476     3.5164     1.0417 
   C  20    5.2402     5.5678     4.3589     1.0001     2.0000     4.6207 
   C  21    4.5978     1.0000     2.0000     5.2915     6.0828     6.0693 
   C  22    5.2242     2.0000     1.0000     4.3589     5.5678     6.3160 
   C  23    5.3125     1.7321     1.7320     5.1961     6.2450     6.6282 
   C  24    5.3335     6.2450     5.1962     1.7321     1.7321     4.3832 
   C  25    6.1580     6.0070     4.5812     1.7603     3.0416     5.6466 
   C  26    6.2639     2.6458     2.6457     6.0827     7.2111     7.6205 
   C  27    6.3215     7.2553     6.1272     2.6903     2.6799     5.2401 
   C  28    7.0403     7.0487     5.6079     2.7088     3.6767     6.3485 
   C  29    7.1128     7.6169     6.3072     3.0694     3.5322     6.1705 
   C  30    6.5701     3.0000     3.4641     6.9282     7.9373     8.0693 
   C  31    7.0228     3.4641     3.0000     6.2450     7.5498     8.2565 
   C  32    7.5618     4.0000     4.3589     7.8102     8.8882     9.0693 
   C  33    7.9582     4.3589     4.0000     7.2111     8.5440     9.2362 
   C  34    8.2014     4.5826     4.5826     7.9372     9.1651     9.6099 
   H  35    2.6273     1.2347     1.8397     3.6200     4.0130     3.8946 
   H  36    3.2823     3.5192     2.7431     1.2347     1.8397     3.2988 
   H  37    3.5372     2.4059     1.4332     2.1943     3.1512     4.1446 
   H  38    3.5408     3.1513     2.1944     1.4331     2.4059     3.7860 
   H  39    1.4308     2.1944     3.1513     4.1713     4.0024     3.0207 
   H  40    2.2029     1.4332     2.4059     4.0023     4.1712     3.6572 
   H  41    2.6894     5.0498     4.8552     2.7519     1.2252     1.4558 
   H  42    0.6199     3.5020     4.5015     4.9111     4.2482     2.3594 
   H  43    3.2185     0.6200     2.2901     4.8212     5.2330     4.7877 
   H  44    4.5084     2.2901     0.6200     2.9435     4.2029     5.2794 
   H  45    2.3595     5.6893     5.9511     4.3961     2.8696     0.6200 
   H  46    1.4559     5.0700     5.8094     5.2588     4.0698     1.4559 
   H  47    4.8312     1.4158     2.6200     5.8808     6.6018     6.4005 
   H  48    5.7713     2.6200     1.4158     4.4726     5.8193     6.7762 
   H  49    6.2360     5.7199     4.2006     1.8710     3.3912     5.8993 
   H  50    3.3832     5.8809     5.6200     3.1407     1.4158     1.8327 
   H  51    6.4925     7.6935     6.6422     3.1811     2.8620     5.2654 
   H  52    7.5835     7.3800     5.8628     3.2062     4.2806     6.9473 
   H  53    7.6911     8.2335     6.9065     3.6893     4.0814     6.6860 
   H  54    6.2080     2.7431     3.5192     6.9559     7.8437     7.7768 
   H  55    6.9647     3.5192     2.7431     5.8142     7.1975     8.0887 
   H  56    7.8257     4.3433     4.8708     8.3333     9.3512     9.3938 
   H  57    8.4385     4.8708     4.3433     7.4070     8.8161     9.6536 
   H  58    8.8077     5.1927     5.1927     8.5255     9.7747    10.2274 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.3519     0.0000 
   C  21    5.6238     6.2450     0.0000 
   C  22    6.1488     5.1962     1.7321     0.0000 
   C  23    6.3060     6.0828     1.0001     1.0000     0.0000 
   C  24    5.2484     1.0000     7.0000     6.0828     6.9282     0.0000 
   C  25    6.3428     1.0416     6.5586     5.2837     6.2395     1.7761 
   C  26    7.2707     6.9282     1.7321     1.7320     1.0000     7.8102 
   C  27    6.1613     1.7761     7.9818     6.9722     7.8546     1.0416 
   C  28    7.1288     1.8001     7.5923     6.2775     7.2459     2.0693 
   C  29    7.0483     2.0693     8.2498     7.0585     7.9975     1.8001 
   C  30    7.6040     7.8103     2.0000     2.6458     1.7321     8.6603 
   C  31    8.0001     7.0000     2.6458     2.0000     1.7320     7.9373 
   C  32    8.5976     8.6603     3.0000     3.4641     2.6458     9.5394 
   C  33    8.9498     7.9373     3.4641     3.0000     2.6457     8.8882 
   C  34    9.2226     8.7178     3.6056     3.6055     3.0000     9.6437 
   H  35    3.5825     4.6201     2.2146     2.6009     2.7431     5.1928 
   H  36    3.6893     2.2146     4.3318     3.7289     4.4186     2.7431 
   H  37    4.2420     3.1671     3.1022     2.4267     3.1102     3.8982 
   H  38    4.0730     2.4267     3.8918     3.1671     3.8982     3.1102 
   H  39    2.4600     5.1332     3.1671     3.8918     3.8982     5.4895 
   H  40    3.2096     4.9969     2.4267     3.1022     3.1102     5.4894 
   H  41    2.3594     3.2037     6.0159     5.8535     6.3697     2.9280 
   H  42    1.4558     5.7818     4.4323     5.2579     5.2284     5.9201 
   H  43    4.2555     5.8193     1.4158     2.6200     2.2901     6.4222 
   H  44    5.3029     3.7980     2.6200     1.4158     2.2900     4.6695 
   H  45    1.4559     4.8642     6.6893     6.9133     7.2429     4.5036 
   H  46    0.6200     5.9432     6.0347     6.6680     6.7673     5.7973 
   H  47    5.8708     6.8429     0.6200     2.2901     1.4158     7.5792 
   H  48    6.6692     5.2330     2.2901     0.6200     1.4157     6.1648 
   H  49    6.5185     1.4558     6.1974     4.8307     5.8066     2.3299 
   H  50    2.8586     3.3533     6.8428     6.6200     7.1725     2.8292 
   H  51    6.2338     2.3299     8.4558     7.5118     8.3736     1.4558 
   H  52    7.7087     2.3593     7.8612     6.4581     7.4444     2.6893 
   H  53    7.5892     2.6893     8.8576     7.6397     8.5874     2.3593 
   H  54    7.2484     7.8743     1.7732     2.8292     1.8397     8.6824 
   H  55    7.9089     6.5242     2.8292     1.7732     1.8396     7.4796 
   H  56    8.8666     9.2024     3.3533     4.0130     3.1408    10.0650 
   H  57    9.4143     8.0774     4.0130     3.3533     3.1407     9.0479 
   H  58    9.8316     9.2900     4.2101     4.2100     3.6200    10.2247 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.9901     0.0000 
   C  27    2.0694     8.7042     0.0000 
   C  28    1.0417     7.9663     1.8002     0.0000 
   C  29    1.8002     8.7751     1.0417     1.0416     0.0000 
   C  30    7.9294     1.0001     9.5837     8.9196     9.7027     0.0000 
   C  31    6.9122     1.0000     8.7607     7.8309     8.7124     1.7321 
   C  32    8.7067     1.7321    10.4363     9.6705    10.4968     1.0000 
   C  33    7.7916     1.7320     9.6861     8.6765     9.5889     2.0000 
   C  34    8.6442     2.0000    10.4834     9.5592    10.4444     1.7321 
   H  35    5.2070     3.7289     6.2244     6.2364     6.6893     4.2029 
   H  36    2.9679     5.3763     3.7723     3.9410     4.2733     6.1257 
   H  37    3.6269     4.0630     4.8830     4.6663     5.2110     4.8263 
   H  38    3.0063     4.8385     4.1073     4.0282     4.4909     5.6193 
   H  39    5.8974     4.8385     6.5277     6.8789     7.1597     5.1441 
   H  40    5.6522     4.0630     6.5296     6.6689     7.0608     4.4225 
   H  41    4.2410     7.3664     3.8062     4.9018     4.7188     7.9732 
   H  42    6.6712     6.1414     6.9177     7.5790     7.6894     6.3567 
   H  43    6.3435     3.1408     7.4506     7.3820     7.8855     3.3533 
   H  44    3.9728     3.1407     5.5727     4.9953     5.7131     4.0130 
   H  45    5.9036     8.2364     5.2783     6.5291     6.2538     8.6893 
   H  46    6.9427     7.7142     6.6826     7.7103     7.5937     7.9902 
   H  47    7.1741     1.8397     8.5700     8.2089     8.8571     1.7732 
   H  48    5.1972     1.8396     6.9991     6.1519     6.9934     2.8292 
   H  49    0.6199     6.5121     2.6893     1.4559     2.3593     7.4692 
   H  50    4.3865     8.1660     3.5407     4.8915     4.5334     8.7923 
   H  51    2.6893     9.2427     0.6199     2.3593     1.4559    10.1054 
   H  52    1.4559     8.1089     2.3594     0.6200     1.4558     9.0812 
   H  53    2.3594     9.3493     1.4559     1.4558     0.6200    10.2854 
   H  54    8.0729     1.4158     9.6364     9.0835     9.8207     0.6200 
   H  55    6.3808     1.4157     8.2706     7.2779     8.1795     2.2901 
   H  56    9.2800     2.2901    10.9778    10.2529    11.0650     1.4158 
   H  57    7.8526     2.2900     9.8008     8.6937     9.6380     2.6200 
   H  58    9.1850     2.6200    11.0503    10.0825    10.9843     2.2901 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.0000     0.0000 
   C  33    1.0000     1.7321     0.0000 
   C  34    1.7320     1.0001     1.0000     0.0000 
   H  35    4.4187     5.2004     5.3763     5.7153     0.0000 
   H  36    5.7153     7.0643     6.7115     7.3256     2.4522     0.0000 
   H  37    4.4225     5.7557     5.4215     6.0148     1.6309     1.3134 
   H  38    5.1441     6.5416     6.1381     6.7707     2.2129     0.5869 
   H  39    5.6193     6.1381     6.5416     6.7707     1.3135     2.9379 
   H  40    4.8263     5.4215     5.7557     6.0148     0.5869     2.7883 
   H  41    7.8514     8.9590     8.8507     9.3619     3.8154     2.3155 
   H  42    6.9576     7.3341     7.8606     8.0300     2.6729     3.7459 
   H  43    4.0130     4.3433     4.8708     5.0104     1.2346     3.6793 
   H  44    3.3533     4.8708     4.3433     5.0104     2.1302     2.3800 
   H  45    8.8629     9.6893     9.8453    10.2272     4.5123     3.7690 
   H  46    8.4787     8.9753     9.4128     9.6403     4.0779     4.3093 
   H  47    2.8292     2.7431     3.5192     3.4849     2.6457     4.8860 
   H  48    1.7732     3.5192     2.7431     3.4849     3.1644     4.0000 
   H  49    6.3810     8.2146     7.2393     8.1110     5.0225     2.9680 
   H  50    8.6200     9.7747     9.6200    10.1570     4.6469     2.9788 
   H  51    9.3298    10.9739    10.2643    11.0474     6.6199     4.1808 
   H  52    7.8978     9.7878     8.7011     9.6136     6.6381     4.4227 
   H  53    9.2573    11.0659    10.1174    10.9882     7.3093     4.8913 
   H  54    2.2901     1.4158     2.6200     2.2901     3.9755     6.0677 
   H  55    0.6200     2.6200     1.4158     2.2900     4.3379     5.3800 
   H  56    2.6200     0.6200     2.2901     1.4158     5.5678     7.5414 
   H  57    1.4158     2.2901     0.6200     1.4157     5.8321     7.0000 
   H  58    2.2901     1.4158     1.4158     0.6200     6.3328     7.9350 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    2.6463     2.9533     0.0000 
   H  40    2.1561     2.6463     0.7971     0.0000 
   H  41    3.4673     2.8881     3.4100     3.7977     0.0000 
   H  42    3.8235     3.9379     1.3661     2.1589     3.3092     0.0000 
   H  43    2.7169     3.3947     1.7992     1.1541     4.9405     3.0199 
   H  44    1.1541     1.7992     3.3947     2.7169     4.6136     4.6989 
   H  45    4.6991     4.2871     3.6310     4.2765     1.6657     2.8788 
   H  46    4.8361     4.6889     2.8758     3.6571     2.8787     1.6657 
   H  47    3.6870     4.4691     3.4185     2.7467     6.4597     4.5911 
   H  48    2.7467     3.4185     4.4691     3.6870     6.2132     5.8342 
   H  49    3.4018     2.8840     5.8323     5.5076     4.5438     6.7136 
   H  50    4.2079     3.5650     4.2219     4.6305     0.8342     3.9981 
   H  51    5.3540     4.5653     6.8220     6.8867     3.8796     7.1013 
   H  52    5.0356     4.4511     7.3532     7.0970     5.5053     8.1092 
   H  53    5.8276     5.1105     7.7701     7.6793     5.2433     8.2738 
   H  54    4.7986     5.5955     4.7983     4.1202     7.7859     5.9501 
   H  55    4.1202     4.7983     5.5955     4.7986     7.5827     6.9544 
   H  56    6.2417     7.0341     6.4181     5.7366     9.3626     7.5553 
   H  57    5.7366     6.4181     7.0341     6.2417     9.1943     8.3691 
   H  58    6.6257     7.3770     7.3770     6.6257     9.9808     8.6256 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    5.4047     5.8435     0.0000 
   H  46    4.6384     5.8776     1.6658     0.0000 
   H  47    1.6200     3.2400     7.0188     6.2345     0.0000 
   H  48    3.2400     1.6200     7.3621     7.2042     2.8059     0.0000 
   H  49    6.1032     3.5823     6.2080     7.1298     6.8168     4.6960 
   H  50    5.7745     5.3371     1.7470     3.2784     7.2920     6.9508 
   H  51    7.8531     6.1037     5.2305     6.7206     9.0339     7.5628 
   H  52    7.7488     5.2436     7.1397     8.2958     8.4808     6.2751 
   H  53    8.5051     6.3079     6.7341     8.1220     9.4665     7.5543 
   H  54    3.0000     4.1077     8.3956     7.6022     1.3800     3.1269 
   H  55    4.1077     3.0000     8.6846     8.4157     3.1269     1.3800 
   H  56    4.6200     5.4053    10.0130     9.2124     3.0000     4.1077 
   H  57    5.4053     4.6200    10.2565     9.8944     4.1077     3.0000 
   H  58    5.6083     5.6083    10.8450    10.2431     4.0601     4.0601 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.7819     0.0000 
   H  51    3.3092     3.4850     0.0000 
   H  52    1.6658     5.5099     2.8788     0.0000 
   H  53    2.8788     4.9962     1.6658     1.6658     0.0000 
   H  54    7.6460     8.6142    10.1360     9.2836    10.4151     0.0000 
   H  55    5.8348     8.3273     8.8500     7.3238     8.7136     2.8059 
   H  56    8.7978    10.1859    11.5065    10.3821    11.6393     1.6200 
   H  57    7.2790     9.9445    10.3915     8.6741    10.1452     3.2400 
   H  58    8.6407    10.7749    11.6199    10.1150    11.5195     2.8059 

              H  55      H  56      H  57      H  58
              --------------------------------------------
   H  55    0.0000 
   H  56    3.2400     0.0000 
   H  57    1.6200     2.8059     0.0000 
   H  58    2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.4245486761
   O   2   -0.4796826054
   O   3   -0.2866060004
   C   4   -0.0110169461
   C   5    0.0203707395
   C   6   -0.0346824261
   C   7   -0.0205437812
   C   8   -0.0364096740
   C   9   -0.0430283535
   C  10   -0.0438995477
   C  11    0.0871266198
   C  12   -0.0577283494
   C  13   -0.0582779598
   C  14   -0.0577227670
   C  15   -0.0577227670
   C  16    0.1999786544
   C  17    0.2920132415
   C  18   -0.0614663491
   C  19   -0.0614841576
   C  20    0.0644988148
   C  21   -0.0537645010
   C  22   -0.0537645010
   C  23   -0.0178663346
   C  24    0.1426127130
   C  25   -0.0473757450
   C  26   -0.0178828174
   C  27   -0.0185037199
   C  28   -0.0608598004
   C  29   -0.0582445123
   C  30   -0.0540301507
   C  31   -0.0540301507
   C  32   -0.0611841132
   C  33   -0.0611841132
   C  34   -0.0617225924
   H  35    0.0352220075
   H  36    0.0400854544
   H  37    0.0280171153
   H  38    0.0280171153
   H  39    0.0319099259
   H  40    0.0319099259
   H  41    0.0620557842
   H  42    0.0620375852
   H  43    0.0620556853
   H  44    0.0620556853
   H  45    0.0617668779
   H  46    0.0617666528
   H  47    0.0623701262
   H  48    0.0623701262
   H  49    0.0625759082
   H  50    0.2952893689
   H  51    0.0654415459
   H  52    0.0617800890
   H  53    0.0618715005
   H  54    0.0623617033
   H  55    0.0623617033
   H  56    0.0617760786
   H  57    0.0617760786
   H  58    0.0617585856


BOND ANGLES
  17    1   24  Car   O2  Car    120.001
  17    2   50  Car   O3   HO    120.001
   6    4    7   C3   C3   C3    120.001
   6    4   10   C3   C3  Car    120.001
   6    4   35   C3   C3   HC    179.974
   7    4   10   C3   C3  Car    119.998
   7    4   35   C3   C3   HC     59.995
  10    4   35  Car   C3   HC     60.003
   6    5    8   C3   C3  Car    120.001
   6    5   11   C3   C3  Car    120.001
   6    5   36   C3   C3   HC     59.998
   8    5   11  Car   C3  Car    119.999
   8    5   36  Car   C3   HC    179.974
  11    5   36  Car   C3   HC     60.002
   4    6    5   C3   C3   C3    120.001
   4    6   37   C3   C3   HC     79.995
   4    6   38   C3   C3   HC    160.002
   5    6   37   C3   C3   HC    160.004
   5    6   38   C3   C3   HC     79.997
  37    6   38   HC   C3   HC     80.007
   4    7    9   C3   C3  Car    119.998
   4    7   39   C3   C3   HC    160.005
   4    7   40   C3   C3   HC     79.998
   9    7   39  Car   C3   HC     79.997
   9    7   40  Car   C3   HC    160.004
  39    7   40   HC   C3   HC     80.007
   5    8    9   C3  Car  Car    120.001
   5    8   12   C3  Car  Car    119.121
   9    8   12  Car  Car  Car    120.878
   7    9    8   C3  Car  Car    119.998
   7    9   13   C3  Car  Car    119.114
   8    9   13  Car  Car  Car    120.888
   4   10   14   C3  Car  Car    119.998
   4   10   15   C3  Car  Car    120.001
  14   10   15  Car  Car  Car    120.001
   5   11   16   C3  Car  Car    119.999
   5   11   17   C3  Car  Car    120.001
  16   11   17  Car  Car  Car    120.001
   8   12   18  Car  Car  Car    119.565
   8   12   41  Car  Car   HC    120.219
  18   12   41  Car  Car   HC    120.216
   9   13   19  Car  Car  Car    119.554
   9   13   42  Car  Car   HC    120.229
  19   13   42  Car  Car   HC    120.216
  10   14   21  Car  Car  Car    119.998
  10   14   43  Car  Car   HC    120.000
  21   14   43  Car  Car   HC    120.002
  10   15   22  Car  Car  Car    120.001
  10   15   44  Car  Car   HC    119.998
  22   15   44  Car  Car   HC    120.002
   3   16   11   O2  Car  Car    120.001
   3   16   20   O2  Car  Car    119.998
  11   16   20  Car  Car  Car    120.001
   1   17    2   O2  Car   O3    119.999
   1   17   11   O2  Car  Car    120.001
   2   17   11   O3  Car  Car    120.001
  12   18   19  Car  Car  Car    119.552
  12   18   45  Car  Car   HC    120.223
  19   18   45  Car  Car   HC    120.225
  13   19   18  Car  Car  Car    119.563
  13   19   46  Car  Car   HC    120.226
  18   19   46  Car  Car   HC    120.210
  16   20   24  Car  Car  Car    119.998
  16   20   25  Car  Car  Car    119.116
  24   20   25  Car  Car  Car    120.886
  14   21   23  Car  Car  Car    119.998
  14   21   47  Car  Car   HC    120.002
  23   21   47  Car  Car   HC    120.000
  15   22   23  Car  Car  Car    120.001
  15   22   48  Car  Car   HC    120.002
  23   22   48  Car  Car   HC    119.998
  21   23   22  Car  Car  Car    120.001
  21   23   26  Car  Car  Car    119.998
  22   23   26  Car  Car  Car    120.001
   1   24   20   O2  Car  Car    119.998
   1   24   27   O2  Car  Car    119.116
  20   24   27  Car  Car  Car    120.886
  20   25   28  Car  Car  Car    119.554
  20   25   49  Car  Car   HC    120.221
  28   25   49  Car  Car   HC    120.225
  23   26   30  Car  Car  Car    119.998
  23   26   31  Car  Car  Car    120.001
  30   26   31  Car  Car  Car    120.001
  24   27   29  Car  Car  Car    119.554
  24   27   51  Car  Car   HC    120.221
  29   27   51  Car  Car   HC    120.225
  25   28   29  Car  Car  Car    119.560
  25   28   52  Car  Car   HC    120.215
  29   28   52  Car  Car   HC    120.225
  27   29   28  Car  Car  Car    119.560
  27   29   53  Car  Car   HC    120.215
  28   29   53  Car  Car   HC    120.225
  26   30   32  Car  Car  Car    119.998
  26   30   54  Car  Car   HC    120.000
  32   30   54  Car  Car   HC    120.002
  26   31   33  Car  Car  Car    120.001
  26   31   55  Car  Car   HC    119.998
  33   31   55  Car  Car   HC    120.002
  30   32   34  Car  Car  Car    119.998
  30   32   56  Car  Car   HC    120.002
  34   32   56  Car  Car   HC    120.000
  31   33   34  Car  Car  Car    120.001
  31   33   57  Car  Car   HC    120.002
  34   33   57  Car  Car   HC    119.998
  32   34   33  Car  Car  Car    120.001
  32   34   58  Car  Car   HC    119.998
  33   34   58  Car  Car   HC    120.001


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


CHIRAL ATOMS
  57   33   34   58      0.026
  57   33   34   58      0.026