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3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-chromen-4-one
3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-chromen-4-one ID: AN-40269
CAS:56073-10-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1ccc(c2ccc(C3CC(c4c(C3)cccc4)c3c(=O)c4c(oc3O)cccc4)cc2)cc1	41736
FORMULA: C31H23BrO3
MASS: 523.4165
EXACT MASS: 522.0830566
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2   10.8166     0.0000 
   O   3   10.5357     1.7320     0.0000 
   O   4    7.9372     3.0000     3.4641     0.0000 
   C   5    7.0000     4.3589     3.6055     2.6457     0.0000 
   C   6    8.5440     2.6457     2.0000     2.0000     1.7320     0.0000 
   C   7    7.5498     3.4641     3.0000     1.7320     1.0000     1.0000 
   C   8    7.5498     4.5826     3.4641     3.4641     1.0001     2.0000 
   C   9    9.0000     2.9999     1.7320     2.9999     2.0000     1.0000 
   C  10    8.5440     4.0000     2.6458     3.6055     1.7321     1.7321 
   C  11    6.0000     5.1961     4.5826     2.9999     1.0000     2.6457 
   C  12    9.1651     1.7320     1.7320     1.7320     2.6457     1.0000 
   C  13   10.0415     2.6224     0.9658     3.6230     3.0415     1.7603 
   C  14    9.1802     4.6219     3.0349     4.6264     2.6799     2.6903 
   C  15    5.5678     6.0828     5.2915     4.0000     1.7321     3.4641 
   C  16    5.5678     5.2915     5.0000     2.6457     1.7320     3.0000 
   C  17    8.8882     2.0000     2.6457     1.0000     2.9999     1.7320 
   C  18   10.1489     1.0000     1.0000     2.6457     3.4641     1.7320 
   C  19   10.6060     3.4807     1.7494     4.6402     3.6767     2.7088 
   C  20   10.2056     4.4053     2.6883     5.0692     3.5321     3.0693 
   C  21    9.6437     1.7321     3.0000     1.7321     4.0000     2.6458 
   C  22    4.5826     6.9282     6.2450     4.5826     2.6458     4.3589 
   C  23    4.5826     6.2450     6.0000     3.4641     2.6457     4.0000 
   C  24    4.0000     7.0000     6.5574     4.3589     3.0000     4.5826 
   C  25   10.5830     1.0001     2.6458     2.6458     4.5826     3.0000 
   C  26    9.5212     2.6903     4.0415     2.0073     4.5977     3.4922 
   C  27    3.0000     7.9372     7.5498     5.1961     4.0000     5.5678 
   C  28   11.4005     1.7603     3.4922     3.5081     5.6113     4.0415 
   C  29   10.4085     3.0694     4.6536     3.0490     5.6239     4.4241 
   C  30   11.3193     2.7088     4.4241     3.6691     6.0693     4.6536 
   C  31    2.6458     8.7178     8.1854     6.0828     4.5826     6.2450 
   C  32    2.6457     8.1853     8.0000     5.2915     4.5826     6.0000 
   C  33    1.7321     9.6437     9.1652     6.9282     5.5678     7.2111 
   C  34    1.7320     9.1651     9.0000     6.2450     5.5678     7.0000 
   C  35    1.0000     9.8488     9.5394     7.0000     6.0000     7.5498 
   H  36    6.7115     4.9340     4.0601     3.2380     0.6201     2.2901 
   H  37    8.3093     2.6008     2.3716     1.3800     1.8396     0.6200 
   H  38    7.0009     3.8917     3.5889     1.6278     1.0812     1.5967 
   H  39    7.7497     3.1021     2.9561     1.1266     1.5968     1.0812 
   H  40    7.7497     4.9969     3.7220     4.0761     1.5969     2.5069 
   H  41    7.0009     5.1331     4.0761     3.7220     1.0813     2.5068 
   H  42   10.3603     2.0474     0.3460     3.5019     3.3913     1.8711 
   H  43    8.9923     5.2303     3.6547     5.0498     2.8621     3.1811 
   H  44    5.9770     6.1647     5.2100     4.3433     1.8397     3.5192 
   H  45    5.9770     4.8399     4.7206     2.0699     1.8396     2.7431 
   H  46   11.2238     3.5453     1.8768     5.0700     4.2806     3.2062 
   H  47   10.6136     4.9223     3.1914     5.6892     4.0814     3.6893 
   H  48    4.4187     7.4716     6.7056     5.1927     3.1408     4.8708 
   H  49    4.4186     6.4222     6.3328     3.5191     3.1407     4.3433 
   H  50    8.9711     3.1811     4.3807     1.7865     4.4322     3.5457 
   H  51   11.1537     1.8396     0.6200     4.0130     4.2100     2.6200 
   H  52   11.9731     1.8710     3.5457     4.0532     6.0158     4.3807 
   H  53   10.4286     3.6893     5.2633     3.4079     6.0346     4.9366 
   H  54   11.8493     3.2062     4.9366     4.2751     6.6892     5.2633 
   H  55    3.1408     8.6686     8.0178     6.1647     4.4187     6.1257 
   H  56    3.1407     7.7823     7.7087     4.8399     4.4186     5.7153 
   H  57    1.8397    10.1333     9.5825     7.4716     5.9770     7.6540 
   H  58    1.8396     9.3864     9.3255     6.4222     5.9770     7.3297 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    2.0000     1.0000     1.0001     0.0000 
   C  11    1.7320     1.7321     3.0000     2.6458     0.0000 
   C  12    1.7320     3.0000     1.7320     2.6458     3.4641     0.0000 
   C  13    2.6799     2.6902     1.0416     1.7760     4.0415     2.0073 
   C  14    3.0416     1.7603     1.7761     1.0416     3.4922     3.5081 
   C  15    2.6458     2.0000     3.6056     3.0000     1.0001     4.3589 
   C  16    2.0000     2.6458     3.6055     3.4641     1.0000     3.6055 
   C  17    2.0000     3.6055     2.6457     3.4641     3.6055     1.0000 
   C  18    2.6457     3.6056     2.0000     3.0000     4.3589     1.0000 
   C  19    3.5322     3.0693     1.8002     2.0694     4.6536     3.0489 
   C  20    3.6766     2.7087     2.0693     1.8001     4.4241     3.6691 
   C  21    3.0000     4.5826     3.4641     4.3590     4.5826     1.7321 
   C  22    3.4641     3.0000     4.5826     4.0000     1.7321     5.1962 
   C  23    3.0000     3.4641     4.5826     4.3589     1.7320     4.5826 
   C  24    3.6055     3.6056     5.0000     4.5826     2.0000     5.2915 
   C  25    3.6056     5.0001     3.6055     4.5826     5.2915     2.0000 
   C  26    3.6230     5.3125     4.3907     5.2242     5.0070     2.6799 
   C  27    4.5826     4.5826     6.0000     5.5678     3.0000     6.2450 
   C  28    4.6264     6.0416     4.6203     5.6064     6.2893     3.0416 
   C  29    4.6402     6.3061     5.2641     6.1489     6.0487     3.5322 
   C  30    5.0693     6.6283     5.3622     6.3160     6.6240     3.6767 
   C  31    5.2915     5.0000     6.5574     6.0000     3.6056     7.0000 
   C  32    5.0000     5.2915     6.5574     6.2450     3.6055     6.5574 
   C  33    6.2450     6.0000     7.5498     7.0000     4.5826     7.9373 
   C  34    6.0000     6.2450     7.5498     7.2111     4.5826     7.5498 
   C  35    6.5574     6.5574     8.0000     7.5498     5.0000     8.1853 
   H  36    1.6200     0.8743     2.3716     1.8397     0.8743     3.2380 
   H  37    0.8743     2.3716     1.6199     2.2901     2.6008     0.8743 
   H  38    0.6200     2.0295     2.3451     2.5068     1.4155     2.1829 
   H  39    0.6200     2.3452     2.0295     2.5069     2.1829     1.4155 
   H  40    2.3452     0.6200     2.0296     1.0812     2.1830     3.4977 
   H  41    2.0295     0.6200     2.3451     1.5967     1.4156     3.4977 
   H  42    2.8621     3.1811     1.4559     2.3300     4.3808     1.7865 
   H  43    3.3913     1.8711     2.3300     1.4558     3.5459     4.0532 
   H  44    2.8292     1.7732     3.4849     2.7431     1.4158     4.4726 
   H  45    1.7732     2.8292     3.4849     3.5192     1.4157     3.2069 
   H  46    4.0814     3.6893     2.3594     2.6893     5.2633     3.4079 
   H  47    4.2806     3.2061     2.6893     2.3593     4.9367     4.2751 
   H  48    4.0130     3.3533     5.0104     4.3433     2.2901     5.7415 
   H  49    3.3533     4.0130     5.0104     4.8708     2.2900     4.8212 
   H  50    3.5019     5.2283     4.5014     5.2578     4.7260     2.8620 
   H  51    3.6200     4.0131     2.2901     3.1408     5.1927     2.2901 
   H  52    5.0497     6.3696     4.8551     5.8535     6.7453     3.3912 
   H  53    5.0700     6.7673     5.8093     6.6680     6.3837     4.0814 
   H  54    5.6893     7.2429     5.9510     6.9133     7.2396     4.2806 
   H  55    5.2100     4.7206     6.3470     5.7153     3.4849     6.9386 
   H  56    4.7206     5.2100     6.3470     6.1257     3.4849     6.1987 
   H  57    6.7056     6.3328     7.9350     7.3297     5.0104     8.4157 
   H  58    6.3328     6.7056     7.9350     7.6540     5.0104     7.8169 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0694     0.0000 
   C  15    4.6264     3.6229     0.0000 
   C  16    4.6204     4.3907     1.7321     0.0000 
   C  17    3.0071     4.4034     4.5826     3.4641     0.0000 
   C  18    1.7165     3.6460     5.1962     4.5826     1.7320     0.0000 
   C  19    1.0416     1.8002     5.0693     5.3622     4.0488     2.6753 
   C  20    1.8001     1.0416     4.6401     5.2641     4.6476     3.5164 
   C  21    3.6020     5.2402     5.5678     4.3589     1.0001     2.0000 
   C  22    5.6113     4.5978     1.0000     2.0000     5.2915     6.0828 
   C  23    5.6063     5.2242     2.0000     1.0000     4.3589     5.5678 
   C  24    6.0415     5.3125     1.7321     1.7320     5.1961     6.2450 
   C  25    3.4483     5.3335     6.2450     5.1962     1.7321     1.7321 
   C  26    4.6192     6.1580     6.0070     4.5812     1.7603     3.0416 
   C  27    7.0415     6.2639     2.6458     2.6457     6.0827     7.2111 
   C  28    4.3699     6.3215     7.2553     6.1272     2.6903     2.6799 
   C  29    5.3545     7.0403     7.0487     5.6079     2.7088     3.6767 
   C  30    5.2481     7.1128     7.6169     6.3072     3.0694     3.5322 
   C  31    7.5929     6.5701     3.0000     3.4641     6.9282     7.9373 
   C  32    7.5893     7.0228     3.4641     3.0000     6.2450     7.5498 
   C  33    8.5869     7.5618     4.0000     4.3589     7.8102     8.8882 
   C  34    8.5837     7.9582     4.3589     4.0000     7.2111     8.5440 
   C  35    9.0415     8.2014     4.5826     4.5826     7.9372     9.1651 
   H  36    3.3968     2.6273     1.2347     1.8397     3.6200     4.0130 
   H  37    2.3133     3.2823     3.5192     2.7431     1.2347     1.8397 
   H  38    3.2997     3.5372     2.4059     1.4332     2.1943     3.1512 
   H  39    2.8384     3.5408     3.1513     2.1944     1.4331     2.4059 
   H  40    2.8551     1.4308     2.1944     3.1513     4.1713     4.0024 
   H  41    3.3101     2.2029     1.4332     2.4059     4.0023     4.1712 
   H  42    0.6200     2.6894     5.0498     4.8552     2.7519     1.2252 
   H  43    2.6893     0.6199     3.5020     4.5015     4.9111     4.2482 
   H  44    4.4631     3.2185     0.6200     2.2901     4.8212     5.2330 
   H  45    4.4530     4.5084     2.2901     0.6200     2.9435     4.2029 
   H  46    1.4559     2.3595     5.6893     5.9511     4.3961     2.8696 
   H  47    2.3593     1.4559     5.0700     5.8094     5.2588     4.0698 
   H  48    6.0211     4.8312     1.4158     2.6200     5.8808     6.6018 
   H  49    6.0136     5.7713     2.6200     1.4158     4.4726     5.8193 
   H  50    4.8594     6.2360     5.7199     4.2006     1.8710     3.3912 
   H  51    1.3732     3.3832     5.8809     5.6200     3.1407     1.4158 
   H  52    4.4754     6.4925     7.6935     6.6422     3.1811     2.8620 
   H  53    5.9449     7.5835     7.3800     5.8628     3.2062     4.2806 
   H  54    5.7911     7.6911     8.2335     6.9065     3.6893     4.0814 
   H  55    7.3694     6.2080     2.7431     3.5192     6.9559     7.8437 
   H  56    7.3633     6.9647     3.5192     2.7431     5.8142     7.1975 
   H  57    8.9645     7.8257     4.3433     4.8708     8.3333     9.3512 
   H  58    8.9595     8.4385     4.8708     4.3433     7.4070     8.8161 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0417     0.0000 
   C  21    4.6207     5.3519     0.0000 
   C  22    6.0693     5.6238     6.2450     0.0000 
   C  23    6.3160     6.1488     5.1962     1.7321     0.0000 
   C  24    6.6282     6.3060     6.0828     1.0001     1.0000     0.0000 
   C  25    4.3832     5.2484     1.0000     7.0000     6.0828     6.9282 
   C  26    5.6466     6.3428     1.0416     6.5586     5.2837     6.2395 
   C  27    7.6205     7.2707     6.9282     1.7321     1.7320     1.0000 
   C  28    5.2401     6.1613     1.7761     7.9818     6.9722     7.8546 
   C  29    6.3485     7.1288     1.8001     7.5923     6.2775     7.2459 
   C  30    6.1705     7.0483     2.0693     8.2498     7.0585     7.9975 
   C  31    8.0693     7.6040     7.8103     2.0000     2.6458     1.7321 
   C  32    8.2565     8.0001     7.0000     2.6458     2.0000     1.7320 
   C  33    9.0693     8.5976     8.6603     3.0000     3.4641     2.6458 
   C  34    9.2362     8.9498     7.9373     3.4641     3.0000     2.6457 
   C  35    9.6099     9.2226     8.7178     3.6056     3.6055     3.0000 
   H  36    3.8946     3.5825     4.6201     2.2146     2.6009     2.7431 
   H  37    3.2988     3.6893     2.2146     4.3318     3.7289     4.4186 
   H  38    4.1446     4.2420     3.1671     3.1022     2.4267     3.1102 
   H  39    3.7860     4.0730     2.4267     3.8918     3.1671     3.8982 
   H  40    3.0207     2.4600     5.1332     3.1671     3.8918     3.8982 
   H  41    3.6572     3.2096     4.9969     2.4267     3.1022     3.1102 
   H  42    1.4558     2.3594     3.2037     6.0159     5.8535     6.3697 
   H  43    2.3594     1.4558     5.7818     4.4323     5.2579     5.2284 
   H  44    4.7877     4.2555     5.8193     1.4158     2.6200     2.2901 
   H  45    5.2794     5.3029     3.7980     2.6200     1.4158     2.2900 
   H  46    0.6200     1.4559     4.8642     6.6893     6.9133     7.2429 
   H  47    1.4559     0.6200     5.9432     6.0347     6.6680     6.7673 
   H  48    6.4005     5.8708     6.8429     0.6200     2.2901     1.4158 
   H  49    6.7762     6.6692     5.2330     2.2901     0.6200     1.4157 
   H  50    5.8993     6.5185     1.4558     6.1974     4.8307     5.8066 
   H  51    1.8327     2.8586     3.3533     6.8428     6.6200     7.1725 
   H  52    5.2654     6.2338     2.3299     8.4558     7.5118     8.3736 
   H  53    6.9473     7.7087     2.3593     7.8612     6.4581     7.4444 
   H  54    6.6860     7.5892     2.6893     8.8576     7.6397     8.5874 
   H  55    7.7768     7.2484     7.8743     1.7732     2.8292     1.8397 
   H  56    8.0887     7.9089     6.5242     2.8292     1.7732     1.8396 
   H  57    9.3938     8.8666     9.2024     3.3533     4.0130     3.1408 
   H  58    9.6536     9.4143     8.0774     4.0130     3.3533     3.1407 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7761     0.0000 
   C  27    7.8102     6.9901     0.0000 
   C  28    1.0416     2.0694     8.7042     0.0000 
   C  29    2.0693     1.0417     7.9663     1.8002     0.0000 
   C  30    1.8001     1.8002     8.7751     1.0417     1.0416     0.0000 
   C  31    8.6603     7.9294     1.0001     9.5837     8.9196     9.7027 
   C  32    7.9373     6.9122     1.0000     8.7607     7.8309     8.7124 
   C  33    9.5394     8.7067     1.7321    10.4363     9.6705    10.4968 
   C  34    8.8882     7.7916     1.7320     9.6861     8.6765     9.5889 
   C  35    9.6437     8.6442     2.0000    10.4834     9.5592    10.4444 
   H  36    5.1928     5.2070     3.7289     6.2244     6.2364     6.6893 
   H  37    2.7431     2.9679     5.3763     3.7723     3.9410     4.2733 
   H  38    3.8982     3.6269     4.0630     4.8830     4.6663     5.2110 
   H  39    3.1102     3.0063     4.8385     4.1073     4.0282     4.4909 
   H  40    5.4895     5.8974     4.8385     6.5277     6.8789     7.1597 
   H  41    5.4894     5.6522     4.0630     6.5296     6.6689     7.0608 
   H  42    2.9280     4.2410     7.3664     3.8062     4.9018     4.7188 
   H  43    5.9201     6.6712     6.1414     6.9177     7.5790     7.6894 
   H  44    6.4222     6.3435     3.1408     7.4506     7.3820     7.8855 
   H  45    4.6695     3.9728     3.1407     5.5727     4.9953     5.7131 
   H  46    4.5036     5.9036     8.2364     5.2783     6.5291     6.2538 
   H  47    5.7973     6.9427     7.7142     6.6826     7.7103     7.5937 
   H  48    7.5792     7.1741     1.8397     8.5700     8.2089     8.8571 
   H  49    6.1648     5.1972     1.8396     6.9991     6.1519     6.9934 
   H  50    2.3299     0.6199     6.5121     2.6893     1.4559     2.3593 
   H  51    2.8292     4.3865     8.1660     3.5407     4.8915     4.5334 
   H  52    1.4558     2.6893     9.2427     0.6199     2.3593     1.4559 
   H  53    2.6893     1.4559     8.1089     2.3594     0.6200     1.4558 
   H  54    2.3593     2.3594     9.3493     1.4559     1.4558     0.6200 
   H  55    8.6824     8.0729     1.4158     9.6364     9.0835     9.8207 
   H  56    7.4796     6.3808     1.4157     8.2706     7.2779     8.1795 
   H  57   10.0650     9.2800     2.2901    10.9778    10.2529    11.0650 
   H  58    9.0479     7.8526     2.2900     9.8008     8.6937     9.6380 

              C  31      C  32      C  33      C  34      C  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    1.0000     2.0000     0.0000 
   C  34    2.0000     1.0000     1.7321     0.0000 
   C  35    1.7321     1.7320     1.0001     1.0000     0.0000 
   H  36    4.2029     4.4187     5.2004     5.3763     5.7153     0.0000 
   H  37    6.1257     5.7153     7.0643     6.7115     7.3256     2.4522 
   H  38    4.8263     4.4225     5.7557     5.4215     6.0148     1.6309 
   H  39    5.6193     5.1441     6.5416     6.1381     6.7707     2.2129 
   H  40    5.1441     5.6193     6.1381     6.5416     6.7707     1.3135 
   H  41    4.4225     4.8263     5.4215     5.7557     6.0148     0.5869 
   H  42    7.9732     7.8514     8.9590     8.8507     9.3619     3.8154 
   H  43    6.3567     6.9576     7.3341     7.8606     8.0300     2.6729 
   H  44    3.3533     4.0130     4.3433     4.8708     5.0104     1.2346 
   H  45    4.0130     3.3533     4.8708     4.3433     5.0104     2.1302 
   H  46    8.6893     8.8629     9.6893     9.8453    10.2272     4.5123 
   H  47    7.9902     8.4787     8.9753     9.4128     9.6403     4.0779 
   H  48    1.7732     2.8292     2.7431     3.5192     3.4849     2.6457 
   H  49    2.8292     1.7732     3.5192     2.7431     3.4849     3.1644 
   H  50    7.4692     6.3810     8.2146     7.2393     8.1110     5.0225 
   H  51    8.7923     8.6200     9.7747     9.6200    10.1570     4.6469 
   H  52   10.1054     9.3298    10.9739    10.2643    11.0474     6.6199 
   H  53    9.0812     7.8978     9.7878     8.7011     9.6136     6.6381 
   H  54   10.2854     9.2573    11.0659    10.1174    10.9882     7.3093 
   H  55    0.6200     2.2901     1.4158     2.6200     2.2901     3.9755 
   H  56    2.2901     0.6200     2.6200     1.4158     2.2900     4.3379 
   H  57    1.4158     2.6200     0.6200     2.2901     1.4158     5.5678 
   H  58    2.6200     1.4158     2.2901     0.6200     1.4157     5.8321 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.3134     0.0000 
   H  39    0.5869     0.7971     0.0000 
   H  40    2.9379     2.6463     2.9533     0.0000 
   H  41    2.7883     2.1561     2.6463     0.7971     0.0000 
   H  42    2.3155     3.4673     2.8881     3.4100     3.7977     0.0000 
   H  43    3.7459     3.8235     3.9379     1.3661     2.1589     3.3092 
   H  44    3.6793     2.7169     3.3947     1.7992     1.1541     4.9405 
   H  45    2.3800     1.1541     1.7992     3.3947     2.7169     4.6136 
   H  46    3.7690     4.6991     4.2871     3.6310     4.2765     1.6657 
   H  47    4.3093     4.8361     4.6889     2.8758     3.6571     2.8787 
   H  48    4.8860     3.6870     4.4691     3.4185     2.7467     6.4597 
   H  49    4.0000     2.7467     3.4185     4.4691     3.6870     6.2132 
   H  50    2.9680     3.4018     2.8840     5.8323     5.5076     4.5438 
   H  51    2.9788     4.2079     3.5650     4.2219     4.6305     0.8342 
   H  52    4.1808     5.3540     4.5653     6.8220     6.8867     3.8796 
   H  53    4.4227     5.0356     4.4511     7.3532     7.0970     5.5053 
   H  54    4.8913     5.8276     5.1105     7.7701     7.6793     5.2433 
   H  55    6.0677     4.7986     5.5955     4.7983     4.1202     7.7859 
   H  56    5.3800     4.1202     4.7983     5.5955     4.7986     7.5827 
   H  57    7.5414     6.2417     7.0341     6.4181     5.7366     9.3626 
   H  58    7.0000     5.7366     6.4181     7.0341     6.2417     9.1943 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.0199     0.0000 
   H  45    4.6989     2.8059     0.0000 
   H  46    2.8788     5.4047     5.8435     0.0000 
   H  47    1.6657     4.6384     5.8776     1.6658     0.0000 
   H  48    4.5911     1.6200     3.2400     7.0188     6.2345     0.0000 
   H  49    5.8342     3.2400     1.6200     7.3621     7.2042     2.8059 
   H  50    6.7136     6.1032     3.5823     6.2080     7.1298     6.8168 
   H  51    3.9981     5.7745     5.3371     1.7470     3.2784     7.2920 
   H  52    7.1013     7.8531     6.1037     5.2305     6.7206     9.0339 
   H  53    8.1092     7.7488     5.2436     7.1397     8.2958     8.4808 
   H  54    8.2738     8.5051     6.3079     6.7341     8.1220     9.4665 
   H  55    5.9501     3.0000     4.1077     8.3956     7.6022     1.3800 
   H  56    6.9544     4.1077     3.0000     8.6846     8.4157     3.1269 
   H  57    7.5553     4.6200     5.4053    10.0130     9.2124     3.0000 
   H  58    8.3691     5.4053     4.6200    10.2565     9.8944     4.1077 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.6960     0.0000 
   H  51    6.9508     4.7819     0.0000 
   H  52    7.5628     3.3092     3.4850     0.0000 
   H  53    6.2751     1.6658     5.5099     2.8788     0.0000 
   H  54    7.5543     2.8788     4.9962     1.6658     1.6658     0.0000 
   H  55    3.1269     7.6460     8.6142    10.1360     9.2836    10.4151 
   H  56    1.3800     5.8348     8.3273     8.8500     7.3238     8.7136 
   H  57    4.1077     8.7978    10.1859    11.5065    10.3821    11.6393 
   H  58    3.0000     7.2790     9.9445    10.3915     8.6741    10.1452 

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



ATOMIC CHARGES
  Br   1   -0.0502907787
   O   2   -0.4245486761
   O   3   -0.4796826054
   O   4   -0.2866060004
   C   5   -0.0110169461
   C   6    0.0203707395
   C   7   -0.0346824261
   C   8   -0.0205437812
   C   9   -0.0364096740
   C  10   -0.0430283535
   C  11   -0.0438995477
   C  12    0.0871266198
   C  13   -0.0577283494
   C  14   -0.0582779598
   C  15   -0.0577227670
   C  16   -0.0577227670
   C  17    0.1999786544
   C  18    0.2920132415
   C  19   -0.0614663491
   C  20   -0.0614841576
   C  21    0.0644988148
   C  22   -0.0537644977
   C  23   -0.0537644977
   C  24   -0.0178655227
   C  25    0.1426127130
   C  26   -0.0473757450
   C  27   -0.0178179786
   C  28   -0.0185037199
   C  29   -0.0608598004
   C  30   -0.0582445123
   C  31   -0.0529871522
   C  32   -0.0529871522
   C  33   -0.0471843062
   C  34   -0.0471843062
   C  35    0.0179161123
   H  36    0.0352220075
   H  37    0.0400854544
   H  38    0.0280171153
   H  39    0.0280171153
   H  40    0.0319099259
   H  41    0.0319099259
   H  42    0.0620557842
   H  43    0.0620375852
   H  44    0.0620556853
   H  45    0.0620556853
   H  46    0.0617668779
   H  47    0.0617666528
   H  48    0.0623701262
   H  49    0.0623701262
   H  50    0.0625759082
   H  51    0.2952893689
   H  52    0.0654415459
   H  53    0.0617800890
   H  54    0.0618715005
   H  55    0.0623944160
   H  56    0.0623944160
   H  57    0.0628730616
   H  58    0.0628730616


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


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


CHIRAL ATOMS
  58   34   35   33    179.974
  58   34   35   33    179.974