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ID: AN-16963
CAS:85650-56-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc2[C@H]3[C@@H](CN(C3)C)c3c(Oc2cc1)cccc3.OC(=O)/C=C\C(=O)O	6440510
FORMULA: C21H20ClNO5
MASS: 401.8402
EXACT MASS: 401.1030004
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.0604     0.0000 
   O   3    9.3039     6.5755     0.0000 
   O   4    8.6105     4.7214     3.9999     0.0000 
   O   5    9.6849     6.3631     1.7321     2.6456     0.0000 
   O   6    9.5232     5.9374     2.6458     1.7320     1.0000     0.0000 
   N   7    4.5226     3.7204    10.2514     7.7172     9.8362     9.2394 
   C   8    3.4473     2.2469     8.8217     6.6820     8.5640     8.0652 
   C   9    4.4226     2.2470     8.6771     6.1329     8.2274     7.6335 
   C  10    3.5317     3.2385     9.8104     7.6283     9.5547     9.0432 
   C  11    4.9825     3.2385     9.6005     6.8457     9.0662     8.4183 
   C  12    2.7151     1.8020     8.2164     6.5050     8.1333     7.7364 
   C  13    4.9616     1.8019     7.8626     5.1478     7.3109     6.6797 
   C  14    5.1226     4.7205    11.2445     8.6192    10.7979    10.1763 
   C  15    3.0693     1.0000     7.2192     5.6889     7.1784     6.8257 
   C  16    4.8218     1.0000     6.8961     4.4364     6.4299     5.8630 
   C  17    1.7702     2.7323     8.8541     7.4520     8.9243     8.5981 
   C  18    5.9651     2.7324     8.2276     5.0771     7.4662     6.7280 
   C  19    2.7152     1.6781     6.8224     5.9112     7.0276     6.8181 
   C  20    5.7231     1.6782     6.1784     3.4158     5.5402     4.9059 
   C  21    1.0000     3.0610     8.5545     7.6437     8.8251     8.6136 
   C  22    6.7271     3.0610     7.6539     4.2244     6.7298     5.9250 
   C  23    1.7702     2.6513     7.5595     6.9327     7.9154     7.7706 
   C  24    6.6203     2.6512     6.6123     3.2776     5.7167     4.9432 
   C  25    7.8042     4.3634     2.6457     1.7320     1.9999     1.7320 
   C  26    8.0007     4.9271     1.7320     2.6458     1.7320     2.0000 
   C  27    8.9698     5.9161     1.0000     3.0000     1.0001     1.7321 
   C  28    8.6166     4.9526     3.0000     1.0000     1.7320     0.9999 
   H  29    2.6999     2.6977     9.1728     7.3298     9.0576     8.6277 
   H  30    5.2724     2.6976     8.7963     5.9091     8.1814     7.5047 
   H  31    3.5954     3.8394    10.4026     8.2464    10.1696     9.6627 
   H  32    2.9172     3.1952     9.7037     7.7667     9.5581     9.1048 
   H  33    5.4373     3.1952     9.3390     6.4042     8.7092     8.0187 
   H  34    5.4795     3.8393    10.1279     7.2334     9.5303     8.8466 
   H  35    5.6021     4.7610    11.1916     8.3852    10.6525     9.9870 
   H  36    5.5528     5.3405    11.8608     9.1887    11.3975    10.7629 
   H  37    4.6762     4.7610    11.3310     8.8904    10.9765    10.3993 
   H  38    1.8858     3.2407     9.4649     7.9566     9.5042     9.1521 
   H  39    6.1657     3.2407     8.8441     5.6309     8.0592     7.3022 
   H  40    3.2147     1.7511     6.2168     5.5116     6.4765     6.3149 
   H  41    5.7871     1.7511     5.5687     3.0237     4.9891     4.4072 
   H  42    7.3130     3.6806     7.9781     4.3615     6.9450     6.0890 
   H  43    1.8859     3.1311     7.4567     7.1665     7.9473     7.8802 
   H  44    7.1556     3.1311     6.3156     2.7685     5.2979     4.4735 
   H  45    7.2342     3.7435     3.1407     1.8396     2.6199     2.2900 
   H  46    7.5740     4.7431     1.8396     3.1408     2.2900     2.6200 
   H  47    9.1670     5.2267     4.3434     0.6200     2.8292     1.8397 
   H  48    9.9189     7.1771     0.6200     4.3433     1.8397     2.8292 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.6094     0.0000 
   C   9    1.6094     1.0000     0.0000 
   C  10    0.9940     0.9941     1.6117     0.0000 
   C  11    0.9941     1.6118     0.9941     1.6095     0.0000 
   C  12    2.5702     1.0000     1.8020     1.7572     2.5893     0.0000 
   C  13    2.5702     1.8019     1.0001     2.5893     1.7573     2.2470 
   C  14    1.0000     2.5788     2.5787     1.7763     1.7763     3.4970 
   C  15    3.4078     1.8019     2.2470     2.7047     3.1962     1.0001 
   C  16    3.4078     2.2469     1.8020     3.1962     2.7047     2.2470 
   C  17    2.9028     1.6781     2.6541     1.9210     3.2396     1.0415 
   C  18    2.9028     2.6541     1.6782     3.2396     1.9210     3.2536 
   C  19    4.3345     2.7323     3.2823     3.5268     4.2144     1.7761 
   C  20    4.3345     3.2822     2.7324     4.2144     3.5269     3.2536 
   C  21    3.9443     2.6512     3.5770     2.9604     4.2479     1.8001 
   C  22    3.9444     3.5770     2.6513     4.2479     2.9605     4.0246 
   C  23    4.5578     3.0610     3.8304     3.6287     4.6585     2.0693 
   C  24    4.5579     3.8304     3.0610     4.6586     3.6288     4.0246 
   C  25    7.8673     6.5673     6.2621     7.5592     7.1300     6.1379 
   C  26    8.5603     7.1710     6.9738     8.1643     7.8845     6.6312 
   C  27    9.5240     8.1565     7.9292     9.1504     8.8229     7.6296 
   C  28    8.2425     7.0670     6.6357     8.0439     7.4290     6.7538 
   H  29    1.9186     0.8500     1.8425     0.9549     2.2832     0.9586 
   H  30    1.9186     1.8424     0.8499     2.2831     0.9549     2.6312 
   H  31    1.1148     1.6057     2.1922     0.6200     1.9925     2.2654 
   H  32    1.6056     1.1150     1.9966     0.6200     2.1908     1.4977 
   H  33    1.6056     1.9966     1.1149     2.1908     0.6200     2.8995 
   H  34    1.1149     2.1922     1.6055     1.9925     0.6199     3.1840 
   H  35    1.1766     2.7667     2.5326     2.1301     1.5943     3.7425 
   H  36    1.6201     3.1893     3.1892     2.3460     2.3459     4.0891 
   H  37    1.1766     2.5327     2.7666     1.5943     2.1302     3.3497 
   H  38    2.6369     1.7512     2.7489     1.6474     3.1528     1.4559 
   H  39    2.6369     2.7488     1.7511     3.1528     1.6473     3.4941 
   H  40    4.8501     3.2407     3.6769     4.0871     4.6433     2.3300 
   H  41    4.8501     3.6768     3.2407     4.6433     4.0871     3.4941 
   H  42    4.2846     4.0930     3.1311     4.6918     3.2906     4.6024 
   H  43    5.1672     3.6806     4.4447     4.2274     5.2785     2.6893 
   H  44    5.1672     4.4446     3.6806     5.2785     4.2274     4.6024 
   H  45    7.2603     5.9488     5.6577     6.9411     6.5376     5.5200 
   H  46    8.4354     6.9874     6.8754     7.9744     7.8160     6.3777 
   H  47    8.0576     7.1061     6.4980     8.0313     7.1544     6.9901 
   H  48   10.8407     9.4240     9.2598    10.4142    10.1743     8.8296 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4971     0.0000 
   C  15    2.2470     4.3803     0.0000 
   C  16    1.0000     4.3802     1.8019     0.0000 
   C  17    3.2535     3.6613     1.7760     3.2822     0.0000 
   C  18    1.0417     3.6613     3.2823     1.7761     4.2280     0.0000 
   C  19    3.2535     5.2727     1.0416     2.6541     2.0693     4.2737 
   C  20    1.7760     5.2728     2.6541     1.0417     4.2737     2.0694 
   C  21    4.0245     4.6842     2.0693     3.8304     1.0416     5.0462 
   C  22    1.8001     4.6842     3.8304     2.0694     5.0461     1.0417 
   C  23    4.0245     5.4026     1.8001     3.5770     1.8001     5.0655 
   C  24    2.0693     5.4027     3.5770     1.8001     5.0654     1.8002 
   C  25    5.3732     8.8393     5.1915     4.4602     6.9488     5.6325 
   C  26    6.1402     9.5484     5.6472     5.1829     7.3485     6.4965 
   C  27    7.0704    10.5072     6.6467     6.1308     8.3474     7.3630 
   C  28    5.6860     9.1830     5.8568     4.8632     7.6321     5.7668 
   H  29    2.6313     2.7267     1.9587     2.9413     0.9900     3.5041 
   H  30    0.9586     2.7268     2.9413     1.9586     3.5040     0.9900 
   H  31    3.1841     1.5282     3.2474     3.8157     2.1854     3.7676 
   H  32    2.8996     2.2907     2.4968     3.3432     1.3727     3.6720 
   H  33    1.4977     2.2907     3.3432     2.4967     3.6719     1.3727 
   H  34    2.2654     1.5283     3.8157     3.2473     3.7676     2.1853 
   H  35    3.3497     0.6200     4.5484     4.2958     4.0510     3.3419 
   H  36    4.0891     0.6200     4.9887     4.9886     4.1829     4.1828 
   H  37    3.7426     0.6200     4.2958     4.5484     3.3418     4.0510 
   H  38    3.4941     3.2741     2.3300     3.6769     0.6201     4.4009 
   H  39    1.4559     3.2741     3.6769     2.3300     4.4008     0.6200 
   H  40    3.4941     5.8089     1.4559     2.7489     2.6893     4.4710 
   H  41    2.3299     5.8089     2.7488     1.4558     4.4708     2.6893 
   H  42    2.3593     4.9368     4.4446     2.6893     5.6126     1.4558 
   H  43    4.6024     5.9968     2.3594     4.0931     2.3594     5.6405 
   H  44    2.6893     5.9968     4.0931     2.3594     5.6404     2.3594 
   H  45    4.7830     8.2362     4.5779     3.8559     6.3394     5.0895 
   H  46    6.0977     9.4316     5.3812     5.1145     7.0319     6.5482 
   H  47    5.5016     8.9305     6.2084     4.8615     7.9583     5.3245 
   H  48    8.4300    11.8316     7.8333     7.4719     9.4731     8.7615 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.3071     0.0000 
   C  21    1.8001     4.7233     0.0000 
   C  22    4.7233     1.8001     5.7660     0.0000 
   C  23    1.0416     4.3152     1.0416     5.6267     0.0000 
   C  24    4.3151     1.0416     5.6266     1.0417     5.3024     0.0000 
   C  25    5.1088     3.6257     6.9082     5.0137     6.0461     3.9730 
   C  26    5.3852     4.4467     7.1702     5.9433     6.2311     4.9021 
   C  27    6.3752     5.3429     8.1542     6.7378     7.2024     5.6989 
   C  28    5.9029     3.9108     7.6886     5.0030     6.8800     3.9985 
   H  29    2.6489     3.9818     2.0302     4.4194     2.6759     4.6185 
   H  30    3.9817     2.6489     4.4193     2.0303     4.6184     2.6759 
   H  31    3.9971     4.8317     3.1826     4.7933     3.9708     5.2518 
   H  32    3.1846     4.3834     2.3945     4.6424     3.1449     4.9433 
   H  33    4.3834     3.1846     4.6423     2.3945     4.9433     3.1449 
   H  34    4.8316     3.9971     4.7932     3.1826     5.2517     3.9708 
   H  35    5.4988     5.1123     5.0893     4.3303     5.7324     5.1270 
   H  36    5.8647     5.8647     5.1870     5.1869     5.9507     5.9507 
   H  37    5.1123     5.4988     4.3302     5.0894     5.1269     5.7325 
   H  38    2.6893     4.6991     1.4559     5.2924     2.3594     5.4198 
   H  39    4.6990     2.6893     5.2923     1.4559     5.4198     2.3594 
   H  40    0.6200     3.2191     2.3593     4.7921     1.4558     4.2565 
   H  41    3.2190     0.6200     4.7920     2.3594     4.2565     1.4558 
   H  42    5.3431     2.3593     6.3604     0.6200     6.2425     1.4559 
   H  43    1.4559     4.7593     1.4559     6.1577     0.6201     5.7709 
   H  44    4.7592     1.4558     6.1576     1.4559     5.7709     0.6200 
   H  45    4.5282     3.0545     6.3243     4.5292     5.4853     3.4887 
   H  46    5.0203     4.4794     6.7803     6.0838     5.8111     5.0526 
   H  47    6.4798     3.8240     8.1923     4.4048     7.5079     3.5345 
   H  48    7.4423     6.7259     9.1735     8.1520     8.1769     7.1123 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    1.7320     0.9999     0.0000 
   C  28    1.0000     1.7321     2.0000     0.0000 
   H  29    7.0588     7.5783     8.5754     7.6374     0.0000 
   H  30    6.2736     7.0692     7.9850     6.5217     2.6723     0.0000 
   H  31    8.1729     8.7664     9.7551     8.6635     1.3491     2.7881 
   H  32    7.5582     8.0986     9.0940     8.1106     0.5435     2.7616 
   H  33    6.8103     7.6113     8.5244     7.0402     2.7615     0.5435 
   H  34    7.6203     8.4043     9.3279     7.8667     2.7881     1.3491 
   H  35    8.7229     9.4777    10.4172     9.0027     3.0783     2.4825 
   H  36    9.4449    10.1621    11.1183     9.7721     3.2813     3.2813 
   H  37    8.9970     9.6584    10.6326     9.4009     2.4824     3.0784 
   H  38    7.5208     7.9455     8.9451     8.1779     0.9089     3.5811 
   H  39    6.2429     7.1136     7.9744     6.3510     3.5811     0.9089 
   H  40    4.5915     4.8114     5.7949     5.4264     3.2373     4.3061 
   H  41    3.0435     3.8380     4.7480     3.4074     4.3061     3.2372 
   H  42    5.3329     6.2926     7.0351     5.2134     4.9418     2.4187 
   H  43    6.1483     6.2340     7.1792     7.0299     3.2727     5.2249 
   H  44    3.6720     4.6411     5.3695     3.5666     5.2249     3.2726 
   H  45    0.6200     1.4158     2.2900     1.4158     6.4392     5.6950 
   H  46    1.4158     0.6200     1.4157     2.2901     7.3337     7.0448 
   H  47    2.2901     3.1409     3.3533     1.4158     7.7860     6.2056 
   H  48    3.1407     2.2900     1.4158     3.3532     9.7853     9.3567 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8295     0.0000 
   H  33    2.6076     2.7433     0.0000 
   H  34    2.2279     2.6076     0.8294     0.0000 
   H  35    2.0251     2.7078     1.9827     1.1570     0.0000 
   H  36    2.0043     2.8119     2.8119     2.0043     0.8768     0.0000 
   H  37    1.1569     1.9826     2.7079     2.0252     1.2400     0.8769 
   H  38    1.7513     1.0314     3.6580     3.6152     3.7267     3.7497 
   H  39    3.6152     3.6580     1.0313     1.7512     2.8845     3.7496 
   H  40    4.5804     3.7775     4.7483     5.2632     5.9999     6.4097 
   H  41    5.2632     4.7483     3.7774     4.5803     5.6795     6.4096 
   H  42    5.2068     5.1268     2.6869     3.4099     4.5219     5.3949 
   H  43    4.5438     3.7239     5.5586     5.8717     6.3400     6.5352 
   H  44    5.8716     5.5586     3.7238     4.5436     5.7006     6.5352 
   H  45    7.5543     6.9382     6.2345     7.0383     8.1317     8.8439 
   H  46    8.5647     7.8641     7.5882     8.3601     9.4009    10.0497 
   H  47    8.6456     8.2044     6.6792     7.5041     8.6608     9.4843 
   H  48   11.0088    10.3149     9.8983    10.6936    11.7672    12.4466 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8845     0.0000 
   H  39    3.7267     4.4899     0.0000 
   H  40    5.6795     3.3093     4.9496     0.0000 
   H  41    5.9998     4.9496     3.3093     3.0172     0.0000 
   H  42    5.3912     5.8290     1.6658     5.4088     2.8788     0.0000 
   H  43    5.7006     2.8788     6.0135     1.6657     4.6374     6.7763 
   H  44    6.3400     6.0135     2.8788     4.6375     1.6658     1.6658 
   H  45    8.3853     6.9078     5.7049     4.0296     2.4581     4.8916 
   H  46    9.5028     7.6394     7.1682     4.4258     3.8600     6.4809 
   H  47    9.2341     8.4455     5.8458     6.0982     3.4960     4.4570 
   H  48   11.9278    10.0835     9.3753     6.8367     6.1221     8.4505 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.2082     0.0000 
   H  45    5.6182     3.2537     0.0000 
   H  46    5.7692     4.8618     1.6200     0.0000 
   H  47    7.7579     2.9690     2.4522     3.6740     0.0000 
   H  48    8.0677     6.7847     3.6738     2.4521     4.6201     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0835296878
   O   2   -0.4554592852
   O   3   -0.4775270147
   O   4   -0.4775270147
   O   5   -0.2457910398
   O   6   -0.2457910398
   N   7   -0.3041450482
   C   8    0.0084848379
   C   9    0.0084410390
   C  10    0.0061509067
   C  11    0.0061503365
   C  12    0.0011753698
   C  13   -0.0001992776
   C  14   -0.0127190419
   C  15    0.1320153768
   C  16    0.1319285575
   C  17   -0.0363929895
   C  18   -0.0547589232
   C  19   -0.0176720671
   C  20   -0.0190483345
   C  21    0.0414682683
   C  22   -0.0612672799
   C  23   -0.0398987306
   C  24   -0.0582681342
   C  25    0.0290689435
   C  26    0.0290689435
   C  27    0.3297683091
   C  28    0.3297683091
   H  29    0.0368695023
   H  30    0.0368689527
   H  31    0.0432507895
   H  32    0.0432507895
   H  33    0.0432507873
   H  34    0.0432507873
   H  35    0.0390621310
   H  36    0.0390621310
   H  37    0.0390621310
   H  38    0.0636023152
   H  39    0.0621519971
   H  40    0.0654723037
   H  41    0.0654285503
   H  42    0.0617693458
   H  43    0.0633203472
   H  44    0.0618712463
   H  45    0.0690912001
   H  46    0.0690912001
   H  47    0.2953896018
   H  48    0.2953896018


BOND ANGLES
  15    2   16  Car   O3  Car    128.573
  27    3   48   C2   O3   HO    120.001
  28    4   47   C2   O3   HO    120.010
  10    7   11   C3   N3   C3    108.108
  10    7   14   C3   N3   C3    125.948
  11    7   14   C3   N3   C3    125.944
   9    8   10   C3   C3   C3    107.846
   9    8   12   C3   C3  Car    128.582
   9    8   29   C3   C3   HC    169.629
  10    8   12   C3   C3  Car    123.572
  10    8   29   C3   C3   HC     61.783
  12    8   29  Car   C3   HC     61.789
   8    9   11   C3   C3   C3    107.856
   8    9   13   C3   C3  Car    128.564
   8    9   30   C3   C3   HC    169.648
  11    9   13   C3   C3  Car    123.580
  11    9   30   C3   C3   HC     61.792
  13    9   30  Car   C3   HC     61.788
   7   10    8   N3   C3   C3    108.096
   7   10   31   N3   C3   HC     83.966
   7   10   32   N3   C3   HC    167.936
   8   10   31   C3   C3   HC    167.938
   8   10   32   C3   C3   HC     83.967
  31   10   32   HC   C3   HC     83.970
   7   11    9   N3   C3   C3    108.093
   7   11   33   N3   C3   HC    167.947
   7   11   34   N3   C3   HC     83.977
   9   11   33   C3   C3   HC     83.960
   9   11   34   C3   C3   HC    167.930
  33   11   34   HC   C3   HC     83.969
   8   12   15   C3  Car  Car    128.564
   8   12   17   C3  Car  Car    110.551
  15   12   17  Car  Car  Car    120.885
   9   13   16   C3  Car  Car    128.572
   9   13   18   C3  Car  Car    110.540
  16   13   18  Car  Car  Car    120.888
   7   14   35   N3   C3   HC     90.001
   7   14   36   N3   C3   HC    179.974
   7   14   37   N3   C3   HC     89.999
  35   14   36   HC   C3   HC     89.992
  35   14   37   HC   C3   HC    179.974
  36   14   37   HC   C3   HC     90.008
   2   15   12   O3  Car  Car    128.572
   2   15   19   O3  Car  Car    110.549
  12   15   19  Car  Car  Car    120.879
   2   16   13   O3  Car  Car    128.573
   2   16   20   O3  Car  Car    110.547
  13   16   20  Car  Car  Car    120.880
  12   17   21  Car  Car  Car    119.562
  12   17   38  Car  Car   HC    120.226
  21   17   38  Car  Car   HC    120.213
  13   18   22  Car  Car  Car    119.554
  13   18   39  Car  Car   HC    120.220
  22   18   39  Car  Car   HC    120.226
  15   19   23  Car  Car  Car    119.559
  15   19   40  Car  Car   HC    120.222
  23   19   40  Car  Car   HC    120.218
  16   20   24  Car  Car  Car    119.562
  16   20   41  Car  Car   HC    120.213
  24   20   41  Car  Car   HC    120.225
   1   21   17   Cl  Car  Car    120.222
   1   21   23   Cl  Car  Car    120.221
  17   21   23  Car  Car  Car    119.557
  18   22   24  Car  Car  Car    119.558
  18   22   42  Car  Car   HC    120.216
  24   22   42  Car  Car   HC    120.226
  19   23   21  Car  Car  Car    119.558
  19   23   43  Car  Car   HC    120.215
  21   23   43  Car  Car   HC    120.227
  20   24   22  Car  Car  Car    119.558
  20   24   44  Car  Car   HC    120.224
  22   24   44  Car  Car   HC    120.218
  26   25   28   C2   C2   C2    120.001
  26   25   45   C2   C2   HC    119.998
  28   25   45   C2   C2   HC    120.001
  25   26   27   C2   C2   C2    119.998
  25   26   46   C2   C2   HC    120.000
  27   26   46   C2   C2   HC    120.002
   3   27    5   O3   C2   O2    120.001
   3   27   26   O3   C2   C2    120.001
   5   27   26   O2   C2   C2    119.998
   4   28    6   O3   C2   O2    120.001
   4   28   25   O3   C2   C2    119.999
   6   28   25   O2   C2   C2    120.001


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


CHIRAL ATOMS
  46   26   27    5    179.974
  46   26   27    5    179.974