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[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid ID: AN-37839
CAS:163706-06-7
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(Cl)(P(=O)(OP(=O)(OC[C@H]1O[C@@H](n2c3nc(SCCC(F)(F)F)nc(NCCSC)c3nc2)[C@H](O)[C@@H]1O)O)O)P(=O)(O)O	9854012
FORMULA: C17H25Cl2F3N5O12P3S2
MASS: 776.3592
EXACT MASS: 774.9483132
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      S   4      P   5      P   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.0000     0.0000 
   S   3    9.1481     8.8533     0.0000 
   S   4   13.7815    13.0850     5.0000     0.0000 
   P   5    3.1195     2.5036     6.3640    10.7557     0.0000 
   P   6    1.4142     1.4142     7.9586    12.4683     1.7320     0.0000 
   P   7    1.4142     1.4142     9.9362    14.3418     3.6055     2.0000 
   F   8   11.9192    12.0151     3.6055     5.2915     9.5210    10.9267 
   F   9   10.6549    10.8810     3.1196     6.1961     8.4147     9.7292 
   F  10   11.3928    11.2718     2.5036     4.1962     8.7693    10.2903 
   O  11    6.6256     5.7523     3.6241     7.3340     3.5129     5.2445 
   O  12    7.7798     6.3106     5.6344     7.8410     4.8530     6.3805 
   O  13    5.6549     4.1352     6.2115     9.4907     2.9191     4.2788 
   O  14    4.0575     3.0880     5.8613    10.0012     1.0000     2.6457 
   O  15    2.2360     2.2360     6.9747    11.5476     1.0000     0.9999 
   O  16    2.8754     1.6745     7.2133    11.4145     1.0000     1.5059 
   O  17    3.6326     3.4252     5.5648    10.1527     1.0000     2.3942 
   O  18    0.9999     2.2361     8.1850    12.8771     2.3942     1.0001 
   O  19    2.2361     1.0000     7.8541    12.1286     1.5060     1.0000 
   O  20    2.2361     2.2361    10.9281    15.2906     4.5826     3.0000 
   O  21    1.0000     2.2361    10.1184    14.6985     3.9663     2.2361 
   O  22    2.2361     1.0000     9.8527    14.0475     3.5026     2.2361 
   N  23    8.3458     7.3009     3.5497     5.9706     5.2267     6.9459 
   N  24    9.9511     8.8520     3.9773     4.7720     6.8332     8.5481 
   N  25    8.4924     7.8532     1.7321     5.2915     5.4721     7.1781 
   N  26   10.1871     9.5853     1.7320     3.6055     7.1957     8.8920 
   N  27   11.3959    10.5534     3.4641     2.6458     8.3099    10.0398 
   C  28    7.0874     5.7887     4.9226     7.7368     4.0555     5.6742 
   C  29    6.0918     4.8024     5.2320     8.5440     3.0884     4.6797 
   C  30    7.3774     6.3011     3.9283     6.9271     4.2636     5.9716 
   C  31    5.7616     4.7753     4.5294     8.3215     2.6458     4.3589 
   C  32    4.8439     4.0664     4.8642     9.0504     1.7321     3.4641 
   C  33    8.7728     7.9123     2.6458     5.1962     5.6731     7.4047 
   C  34    9.1247     7.9386     4.2473     5.7480     6.0223     7.7134 
   C  35    9.7576     8.8414     3.0000     4.3589     6.6499     8.3818 
   C  36   10.4220     9.6337     2.6458     3.4641     7.3497     9.0760 
   C  37    9.2482     8.7356     1.0000     4.5826     6.3040     7.9777 
   C  38   12.0944    11.3584     3.6055     1.7320     9.0472    10.7665 
   C  39    1.0000     1.0000     8.9462    13.4005     2.6457     1.0000 
   C  40   13.0585    12.2711     4.5826     1.0000     9.9944    11.7192 
   C  41   10.0047     9.7989     1.0000     4.5826     7.3004     8.8577 
   C  42   10.0625    10.0543     1.7321     5.2915     7.5536     9.0086 
   C  43   10.9846    11.0329     2.6458     5.1962     8.5354     9.9636 
   C  44   14.7370    13.9923     6.0000     1.0000    11.6928    13.4121 
   H  45    6.8788     5.4504     5.5253     8.3042     3.9496     5.4769 
   H  46    5.4728     4.2229     5.4188     9.0064     2.4758     4.0603 
   H  47    7.8088     6.6165     4.3042     6.8328     4.7177     6.3959 
   H  48    5.7339     4.9564     4.0794     8.1458     2.6333     4.3642 
   H  49    4.4329     3.8943     4.9591     9.3666     1.4156     3.1021 
   H  50    5.2297     4.6120     4.2691     8.5775     2.1828     3.8916 
   H  51    7.6592     6.0790     6.2237     8.4250     4.8561     6.2831 
   H  52    6.0608     4.4156     6.6322     9.6408     3.4692     4.7189 
   H  53    9.1405     7.8403     4.8521     6.2083     6.0761     7.7264 
   H  54   11.5971    10.6572     4.0130     2.8292     8.4893    10.2211 
   H  55   11.5987    10.9298     2.9898     2.1829     8.5792    10.2882 
   H  56   12.3789    11.7260     3.6166     1.4156     9.3696    11.0753 
   H  57    3.4038     1.9084     7.2434    11.2503     1.4158     2.0847 
   H  58   13.5721    12.7305     5.1957     1.0813    10.4915    12.2206 
   H  59   12.8106    11.9434     4.6339     1.5968     9.7212    11.4519 
   H  60   10.6166    10.4184     1.5967     4.2191     7.9203     9.4758 
   H  61   10.2288     9.9043     1.0812     4.0522     7.4238     9.0329 
   H  62    9.4439     9.4399     1.4156     5.6351     6.9407     8.3888 
   H  63    9.9324    10.0470     2.1829     5.8750     7.5613     8.9415 
   H  64    1.5679     2.7746     7.7713    12.5424     2.3796     1.4158 
   H  65    2.3560     2.7746    11.3119    15.7556     5.0104     3.3533 
   H  66    1.5680     2.7746    10.7138    15.3138     4.5861     2.8553 
   H  67   14.9258    14.2556     6.0319     1.1766    11.9147    13.6224 
   H  68   15.3323    14.5609     6.6200     1.6200    12.2788    14.0011 
   H  69   14.5722    13.7519     6.0319     1.1766    11.5002    13.2274 

              P   7      F   8      F   9      F  10      O  11      O  12
              ------------------------------------------------------------------
   P   7    0.0000 
   F   8   12.9243     0.0000 
   F   9   11.7161     1.4142     0.0000 
   F  10   12.2865     1.4142     2.0000     0.0000 
   O  11    7.0344     7.2049     6.4787     6.1151     0.0000 
   O  12    7.7226     9.1974     8.7133     7.9289     2.5876     0.0000 
   O  13    5.5470     9.7880     9.0104     8.6985     2.5876     2.1756 
   O  14    4.3589     9.2050     8.2014     8.3334     2.6767     3.8543 
   O  15    2.9999     9.9282     8.7380     9.2928     4.4177     5.8521 
   O  16    2.9672    10.4590     9.3814     9.6574     4.0853     4.9099 
   O  17    4.3813     8.5970     7.4567     7.9078     3.1607     4.9995 
   O  18    2.2360    10.9200     9.6552    10.4049     5.8233     7.2154 
   O  19    2.2361    11.0245     9.9041    10.2722     4.8062     5.6000 
   O  20    1.0000    13.9234    12.7111    13.2851     7.9669     8.4913 
   O  21    1.0000    12.9186    11.6547    12.3827     7.4758     8.4255 
   O  22    1.0000    13.0071    11.8618    12.2714     6.7140     7.0914 
   N  23    8.6435     7.0545     6.6661     5.7626     1.7820     2.1755 
   N  24   10.2133     7.0544     6.9881     5.6594     3.3813     3.0782 
   N  25    9.0702     5.2915     4.8440     4.0665     2.1934     3.9112 
   N  26   10.7976     4.3589     4.3813     2.9671     3.8947     5.1422 
   N  27   11.8510     5.5678     5.8873     4.1642     4.8169     5.2094 
   C  28    7.1793     8.5239     7.9352     7.3193     1.6180     1.0000 
   C  29    6.1865     8.8211     8.0864     7.7106     1.6180     1.7820 
   C  30    7.6465     7.5266     6.9640     6.3198     1.0000     1.7819 
   C  31    6.0827     8.0616     7.2397     7.0324     1.0000     2.5876 
   C  32    5.2915     8.2406     7.2772     7.3423     1.7820     3.5202 
   C  33    9.2052     6.0828     5.7617     4.7754     2.1714     3.1696 
   C  34    9.3158     7.5920     7.3540     6.2367     2.7054     2.0931 
   C  35   10.1552     6.0828     5.9941     4.6981     3.1378     3.6046 
   C  36   10.9112     5.2915     5.3785     3.8823     3.8823     4.6033 
   C  37    9.9094     4.3589     4.0576     3.0880     3.1683     4.8472 
   C  38   12.6242     5.0000     5.5372     3.6524     5.6062     6.1916 
   C  39    1.0000    11.9254    10.7220    11.2882     6.1232     7.0125 
   C  40   13.5559     5.5677     6.2763     4.3137     6.5238     6.8763 
   C  41   10.8468     2.6458     2.3942     1.5060     4.6217     6.5532 
   C  42   11.0085     2.0000     1.4142     1.4142     5.2400     7.3618 
   C  43   11.9630     1.0000     1.0000     1.0000     6.2196     8.2701 
   C  44   15.2670     6.0828     7.0798     5.0868     8.2412     8.5690 
   H  45    6.8576     9.1294     8.5139     7.9345     2.1027     0.9064 
   H  46    5.5945     8.9645     8.1447     7.9192     1.8211     2.3794 
   H  47    7.9905     7.8676     7.3909     6.6084     1.6153     1.3312 
   H  48    6.1965     7.5545     6.6839     6.5788     0.9063     3.0989 
   H  49    5.0192     8.1964     7.1535     7.3879     2.2510     4.1398 
   H  50    5.7858     7.6221     6.6588     6.7367     1.4934     3.6583 
   H  51    7.4927     9.7985     9.2864     8.5394     3.0317     0.6201 
   H  52    5.8277    10.2286     9.5018     9.0967     3.0317     2.0052 
   H  53    9.2370     8.2120     7.9640     6.8558     2.9613     1.7094 
   H  54   11.9833     6.1810     6.5053     4.7802     4.9767     5.0504 
   H  55   12.1714     4.5426     4.9859     3.1593     5.1895     6.0087 
   H  56   12.9643     4.5426     5.1996     3.2503     5.9865     6.7360 
   H  57    3.2988    10.5915     9.5708     9.7208     3.9265     4.4462 
   H  58   14.0330     6.1073     6.8650     4.8889     6.9995     7.1727 
   H  59   13.2518     5.9932     6.6007     4.6837     6.2213     6.3873 
   H  60   11.4658     2.1997     2.2716     0.9208     5.1963     7.0298 
   H  61   11.0059     2.9967     2.9526     1.6768     4.5179     6.2521 
   H  62   10.3888     2.5913     1.7680     1.9935     4.7295     6.9480 
   H  63   10.9382     1.9884     0.9736     1.8413     5.5082     7.7451 
   H  64    2.8552    10.4008     9.1162     9.9330     5.6359     7.2296 
   H  65    1.4158    14.2217    12.9806    13.6324     8.4502     9.0675 
   H  66    1.4158    13.4688    12.1900    12.9590     8.0959     9.0199 
   H  67   15.5058     5.7523     6.8313     4.8640     8.5062     8.9874 
   H  68   15.8451     6.6018     7.6421     5.6574     8.8138     9.0465 
   H  69   15.0499     6.4560     7.3723     5.3723     8.0155     8.1762 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.9908     0.0000 
   O  15    3.8831     2.0000     0.0000 
   O  16    2.7808     1.4142     1.4142     0.0000 
   O  17    3.3629     1.4142     1.4143     2.0000     0.0000 
   O  18    5.1719     3.3859     1.4142     2.4495     2.7321     0.0000 
   O  19    3.4452     2.1297     1.4142     0.7321     2.4495     2.0001 
   O  20    6.3245     5.2915     3.9999     3.8823     5.3785     3.1622 
   O  21    6.2616     4.8439     3.1622     3.5406     4.5747     1.9999 
   O  22    4.9326     4.0664     3.1622     2.6593     4.4118     2.8284 
   N  23    3.5201     4.3155     6.1656     5.6768     4.9408     7.5777 
   N  24    4.9129     5.9104     7.7750     7.2518     6.5418     9.1872 
   N  25    4.7032     4.7679     6.2573     6.1789     4.8689     7.5993 
   N  26    6.3086     6.4996     7.9568     7.9110     6.5552     9.2747 
   N  27    6.8567     7.4923     9.1638     8.8957     7.8085    10.5378 
   C  28    1.7820     3.0609     5.0522     4.2636     4.0883     6.4466 
   C  29    1.0000     2.0886     4.0883     3.2637     3.2286     5.4703 
   C  30    2.5875     3.3317     5.2207     4.6808     4.0554     6.6349 
   C  31    1.7820     1.7321     3.6056     3.1196     2.5036     5.0196 
   C  32    2.1756     1.0000     2.6458     2.3941     1.5060     4.0576 
   C  33    4.3632     4.8466     6.5481     6.2513     5.2238     7.9379 
   C  34    3.9416     5.0678     6.9896     6.3686     5.8289     8.4035 
   C  35    5.1318     5.7986     7.5378     7.1924     6.2217     8.9317 
   C  36    6.0594     6.5575     8.1875     7.9676     6.8228     9.5541 
   C  37    5.7009     5.6667     7.0264     7.0663     5.6168     8.3219 
   C  38    7.7714     8.2772     9.8585     9.6895     8.4743    11.2049 
   C  39    4.8517     3.4641     1.9999     2.1298     3.3859     1.4142 
   C  40    8.5844     9.2004    10.8227    10.6084     9.4465    12.1785 
   C  41    7.2085     6.8361     7.8652     8.1722     6.4659     9.0276 
   C  42    7.8132     7.2095     8.0086     8.4786     6.6504     9.0685 
   C  43    8.7992     8.2069     8.9641     9.4677     7.6202     9.9871 
   C  44   10.3136    10.9159    12.5015    12.3265    11.1131    13.8414 
   H  45    1.3312     2.9521     4.9480     4.0132     4.1342     6.3090 
   H  46    0.9063     1.4760     3.4757     2.6550     2.6850     4.8524 
   H  47    2.6833     3.7515     5.6955     5.0423     4.5921     7.1069 
   H  48    2.3793     1.8700     3.5173     3.2819     2.2577     4.9197 
   H  49    2.7118     1.0813     2.1998     2.2716     0.9207     3.5870 
   H  50    2.6441     1.5967     2.9967     2.9526     1.6768     4.3801 
   H  51    2.0051     3.8749     5.8436     4.7858     5.1243     7.1648 
   H  52    0.6200     2.5783     4.4070     3.2132     3.9680     5.6469 
   H  53    3.7514     5.0942     7.0630     6.3269     5.9839     8.4699 
   H  54    6.8358     7.6307     9.3759     9.0176     8.0510    10.7671 
   H  55    7.4585     7.8424     9.3650     9.2565     7.9699    10.6951 
   H  56    8.2404     8.6384    10.1469    10.0525     8.7478    11.4688 
   H  57    2.2801     1.3895     2.0195     0.6200     2.3717     3.0526 
   H  58    8.9661     9.6742    11.3381    11.0759     9.9732    12.7048 
   H  59    8.1691     8.8932    10.5789    10.2919     9.2238    11.9533 
   H  60    7.7785     7.4504     8.4827     8.7903     7.0846     9.6372 
   H  61    7.0831     6.8848     8.0515     8.2544     6.6401     9.2662 
   H  62    7.2838     6.6145     7.3889     7.8709     6.0328     8.4505 
   H  63    8.0481     7.2967     7.9439     8.5129     6.6240     8.9335 
   H  64    5.2714     3.3756     1.3894     2.6778     2.4809     0.6200 
   H  65    6.8956     5.7745     4.3433     4.3791     5.7475     3.3422 
   H  66    6.8512     5.4624     3.7717     4.1493     5.1816     2.5558 
   H  67   10.6640    11.1703    12.6942    12.5841    11.2941    14.0125 
   H  68   10.8388    11.4902    13.0964    12.8985    11.7118    14.4417 
   H  69    9.9894    10.6915    12.3369    12.0952    10.9641    13.6962 

              O  19      O  20      O  21      O  22      N  23      N  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    3.1623     0.0000 
   O  21    2.8284     1.4142     0.0000 
   O  22    2.0000     1.4142     2.0000     0.0000 
   N  23    6.4087     9.5363     9.1588     8.2180     0.0000 
   N  24    7.9836    11.0875    10.7538     9.7457     1.6095     0.0000 
   N  25    6.8776    10.0320     9.4071     8.8343     1.8227     2.5575 
   N  26    8.6092    11.7621    11.1147    10.5659     2.9792     2.6956 
   N  27    9.6203    12.7777    12.2756    11.4978     3.3393     2.1709 
   C  28    4.9835     8.0135     7.8041     6.6469     1.7819     3.1328 
   C  29    3.9845     7.0328     6.8041     5.6789     2.5875     4.0686 
   C  30    5.4128     8.5367     8.1750     7.2186     1.0000     2.5788 
   C  31    3.8476     7.0000     6.5723     5.7275     2.5876     4.1897 
   C  32    3.0880     6.2450     5.6977     5.0533     3.5201     5.1296 
   C  33    6.9750    10.1336     9.6392     8.8632     0.9941     1.6117 
   C  34    7.0977    10.1700     9.8947     8.8128     0.9941     0.9940 
   C  35    7.9205    11.0709    10.6136     9.7779     1.6118     0.9941 
   C  36    8.6872    11.8488    11.3119    10.5900     2.5576     1.8227 
   C  37    7.7483    10.8844    10.1884     9.7256     2.6956     2.9792 
   C  38   10.4060    13.5683    13.0001    12.3183     4.2538     3.1698 
   C  39    1.4142     2.0000     1.4142     1.4142     7.7767     9.3643 
   C  40   11.3300    14.4905    13.9548    13.2209     5.0700     3.7997 
   C  41    8.7989    11.8428    10.9860    10.7989     4.4208     4.5992 
   C  42    9.0593    12.0085    11.0576    11.0501     5.2800     5.5765 
   C  43   10.0402    12.9628    11.9825    12.0269     6.1500     6.2794 
   C  44   13.0455    16.2074    15.6454    14.9460     6.8013     5.4920 
   H  45    4.7108     7.6513     7.5388     6.2627     2.3794     3.6338 
   H  46    3.3803     6.4579     6.1933     5.1224     3.0990     4.6297 
   H  47    5.7713     8.8497     8.5701     7.4999     0.9063     2.2489 
   H  48    3.9863     7.1465     6.5995     5.9364     2.6832     4.2864 
   H  49    2.8949     5.9981     5.3325     4.8939     4.0268     5.6313 
   H  50    3.6201     6.7558     6.1249     5.6067     3.2751     4.8697 
   H  51    5.4427     8.2141     8.2459     6.8033     2.7929     3.6540 
   H  52    3.8276     6.5429     6.6016     5.1327     3.6991     4.9613 
   H  53    7.0468    10.0566     9.8672     8.6765     1.4479     1.4478 
   H  54    9.7474    12.8904    12.4522    11.5819     3.3658     1.9729 
   H  55    9.9656    13.1259    12.5171    11.8999     3.9704     3.0971 
   H  56   10.7607    13.9205    13.3020    12.6966     4.7393     3.7506 
   H  57    1.1722     4.1412     3.9817     2.8125     5.4071     6.9470 
   H  58   11.8015    14.9572    14.4566    13.6696     5.4744     4.1020 
   H  59   11.0187    14.1719    13.6874    12.8793     4.6788     3.3123 
   H  60    9.4185    12.4620    11.5995    11.4184     4.8716     4.8799 
   H  61    8.9066    11.9958    11.1981    10.9025     4.0869     4.0967 
   H  62    8.4460    11.3888    10.4386    10.4350     4.9236     5.3842 
   H  63    9.0607    11.9369    10.9315    11.0358     5.7143     6.1157 
   H  64    2.3716     3.7717     2.5558     3.4311     7.4114     9.0166 
   H  65    3.6495     0.6200     1.3895     2.0195    10.0528    11.6167 
   H  66    3.4311     1.3894     0.6201     2.3716     9.7777    11.3716 
   H  67   13.2963    16.4578    15.8495    15.2201     7.1440     5.9112 
   H  68   13.6199    16.7805    16.2357    15.5093     7.3376     5.9791 
   H  69   12.8198    15.9771    15.4634    14.6929     6.4998     5.1139 

              N  25      N  26      N  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   N  25    0.0000 
   N  26    1.7321     0.0000 
   N  27    3.0000     1.7321     0.0000 
   C  28    3.2529     4.7005     5.0948     0.0000 
   C  29    3.7037     5.3136     5.9239     1.0000     0.0000 
   C  30    2.2533     3.7444     4.3138     0.9999     1.6180     0.0000 
   C  31    3.1861     4.8942     5.7785     1.6180     1.0000     1.6180 
   C  32    3.7896     5.5214     6.5811     2.5876     1.7821     2.5876 
   C  33    1.0000     2.0000     2.6457     2.7053     3.3841     1.7764 
   C  34    2.5961     3.3000     3.1209     2.1714     3.1373     1.7764 
   C  35    1.7320     1.7321     1.7320     3.3829     4.1925     2.5819 
   C  36    2.0000     1.0001     1.0000     4.3395     5.0959     3.4783 
   C  37    1.0001     1.0000     2.6458     4.2390     4.7020     3.2419 
   C  38    3.6056     2.0000     1.0001     6.0287     6.8179     5.2002 
   C  39    8.1177     9.8401    10.9371     6.3929     5.3932     6.7871 
   C  40    4.5826     3.0000     1.7321     6.8169     7.6557     6.0458 
   C  41    2.6458     2.0000     3.6056     5.8838     6.2261     4.8850 
   C  42    3.4642     3.0000     4.5827     6.6244     6.8579     5.6379 
   C  43    4.3590     3.6055     5.0001     7.5677     7.8372     6.5741 
   C  44    6.2450     4.5826     3.4641     8.5430     9.3875     7.7779 
   H  45    3.8681     5.3175     5.6587     0.6201     0.9063     1.6153 
   H  46    4.0049     5.6769     6.4102     1.6153     0.6201     2.1027 
   H  47    2.5799     3.8781     4.1896     0.9063     1.8210     0.6200 
   H  48    2.8979     4.6297     5.6768     2.1026     1.6153     1.8210 
   H  49    4.0760     5.7919     6.9641     3.2016     2.3986     3.1347 
   H  50    3.2900     5.0129     6.1671     2.6728     2.0509     2.4337 
   H  51    4.5079     5.7621     5.8025     1.4158     1.9172     2.3266 
   H  52    5.0559     6.5926     6.9956     1.9173     1.4158     2.8491 
   H  53    3.1773     3.9140     3.6187     2.0634     3.0632     1.9694 
   H  54    3.3533     2.2901     0.6200     5.0555     5.9425     4.3637 
   H  55    3.1102     1.4332     1.0813     5.7518     6.4853     4.8719 
   H  56    3.8981     2.1942     1.5967     6.5209     7.2718     5.6561 
   H  57    6.0844     7.8086     8.6880     3.8824     2.8941     4.4073 
   H  58    5.1245     3.5889     2.1829     7.1878     8.0603     6.4647 
   H  59    4.3997     2.9561     1.4155     6.3909     7.2640     5.6705 
   H  60    3.1512     2.1943     3.6167     6.4038     6.7901     5.4040 
   H  61    2.4060     1.4332     2.9899     5.6539     6.0877     4.6559 
   H  62    3.1022     2.9561     4.6340     6.1681     6.3437     5.1961 
   H  63    3.8918     3.5889     5.1958     6.9619     7.1182     5.9922 
   H  64    7.2934     8.9370    10.2638     6.4059     5.4574     6.5007 
   H  65   10.4803    12.2058    13.2667     8.5632     7.5758     9.0547 
   H  66   10.0223    11.7275    12.8950     8.4124     7.4127     8.7930 
   H  67    6.4446     4.7390     3.8121     8.9066     9.7197     8.1031 
   H  68    6.8428     5.1927     4.0131     9.0623     9.9251     8.3220 
   H  69    6.1022     4.5067     3.1995     8.2102     9.0856     7.4899 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    3.1373     3.9417     0.0000 
   C  34    3.3841     4.3633     1.6094     0.0000 
   C  35    4.0730     4.9180     1.0000     1.6094     0.0000 
   C  36    4.8625     5.6268     1.7320     2.5961     1.0000     0.0000 
   C  37    4.1481     4.6729     1.7321     3.3000     2.0000     1.7321 
   C  38    6.5914     7.3338     3.4641     4.1097     2.6458     1.7321 
   C  39    5.1961     4.3589     8.2936     8.4936     9.2569     9.9856 
   C  40    7.4962     8.2725     4.3589     4.7843     3.4641     2.6458 
   C  41    5.5290     5.8425     3.4641     5.0189     3.6055     3.0000 
   C  42    6.0729     6.2418     4.3590     5.9447     4.5826     4.0001 
   C  43    7.0664     7.2411     5.1962     6.7446     5.2915     4.5826 
   C  44    9.2193     9.9779     6.0828     6.4838     5.1962     4.3589 
   H  45    1.8210     2.6833     3.3200     2.6472     3.9635     4.9331 
   H  46    0.9064     1.3313     3.8147     3.7214     4.6800     5.5443 
   H  47    2.1026     3.0990     1.8808     1.3264     2.4839     3.4526 
   H  48    0.6200     0.9064     3.0410     3.5817     4.0237     4.7205 
   H  49    1.5968     0.6200     4.3518     4.9086     5.3447     5.9891 
   H  50    1.0813     0.6200     3.5579     4.1888     4.5528     5.1926 
   H  51    2.8491     3.6992     3.7868     2.6816     4.2177     5.2173 
   H  52    2.3266     2.7929     4.6095     3.9700     5.2952     6.2567 
   H  53    3.4888     4.4876     2.2072     0.6200     2.2072     3.1773 
   H  54    5.9012     6.7575     2.8292     2.9651     1.8397     1.4158 
   H  55    6.1851     6.8815     3.1022     3.9679     2.4059     1.4156 
   H  56    6.9820     7.6757     3.8917     4.6685     3.1512     2.1828 
   H  57    2.9307     2.3797     6.0586     6.0302     6.9661     7.7885 
   H  58    7.9572     8.7635     4.8281     5.0960     3.8917     3.1512 
   H  59    7.1724     7.9910     4.0506     4.3055     3.1021     2.4059 
   H  60    6.1195     6.4553     3.8917     5.3925     3.8981     3.1671 
   H  61    5.4698     5.8849     3.1022     4.5955     3.1102     2.4267 
   H  62    5.5275     5.6546     4.0507     5.6571     4.3998     3.9400 
   H  63    6.2821     6.3558     4.8282     6.4300     5.1246     4.5876 
   H  64    4.9044     3.9142     7.6997     8.2769     8.6988     9.2715 
   H  65    7.4970     6.7056    10.6209    10.7106    11.5698    12.3268 
   H  66    7.1915     6.3176    10.2591    10.5094    11.2336    11.9305 
   H  67    9.4954    10.2150     6.3723     6.8951     5.5323     4.6403 
   H  68    9.7858    10.5597     6.6486     6.9731     5.7415     4.9340 
   H  69    8.9775     9.7745     5.8449     6.1078     4.9156     4.1517 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    3.0000     0.0000 
   C  39    8.9398    11.6895     0.0000 
   C  40    4.0000     1.0000    12.6314     0.0000 
   C  41    1.7320     3.4641     9.8517     4.3589     0.0000 
   C  42    2.6458     4.3589    10.0086     5.1962     1.0001     0.0000 
   C  43    3.4641     4.5826    10.9633     5.2915     1.7321     1.0000 
   C  44    5.5678     2.6457    14.3346     1.7320     5.5678     6.2450 
   H  45    4.8568     6.6067     6.1247     7.3712     6.4926     7.2177 
   H  46    4.9877     7.2752     4.7846     8.1411     6.4188     6.9777 
   H  47    3.5224     5.1288     7.1678     5.9107     5.2228     6.0330 
   H  48    3.8067     6.4280     5.2651     7.3662     5.0729     5.5574 
   H  49    4.8906     7.6683     4.0507     8.6273     5.9073     6.2107 
   H  50    4.1303     6.8752     4.8280     7.8318     5.2402     5.6237 
   H  51    5.4546     6.7898     6.8417     7.4532     7.1530     7.9466 
   H  52    6.0556     7.9401     5.2073     8.7085     7.6219     8.2710 
   H  53    3.9140     4.6173     8.4563     5.2268     5.6361     6.5567 
   H  54    3.1408     1.4158    11.0921     1.8397     4.2100     5.1928 
   H  55    2.4267     0.6200    11.2247     1.5967     2.8556     3.7689 
   H  56    3.1670     0.6199    12.0153     1.0812     3.3038     4.1189 
   H  57    7.0110     9.5192     2.5718    10.4132     8.2219     8.5973 
   H  58    4.5875     1.5967    13.1200     0.6200     4.9779     5.8078 
   H  59    3.9399     1.0812    12.3441     0.6200     4.5429     5.4395 
   H  60    2.1828     3.3038    10.4703     4.1189     0.6199     1.0812 
   H  61    1.4155     2.8556    10.0181     3.7689     0.6199     1.5968 
   H  62    2.4059     4.5430     9.3888     5.4395     1.0813     0.6201 
   H  63    3.1512     4.9780     9.9397     5.8078     1.5968     0.6200 
   H  64    7.9678    10.8921     2.0195    11.8752     8.5840     8.5787 
   H  65   11.3104    14.0390     2.3716    14.9716    12.2085    12.3321 
   H  66   10.7976    13.6171     2.0195    14.5729    11.5727    11.6243 
   H  67    5.6972     2.9083    14.5602     2.1114     5.5055     6.1022 
   H  68    6.1810     3.2380    14.9181     2.2901     6.1810     6.8428 
   H  69    5.5055     2.5121    14.1327     1.5200     5.6972     6.4446 

              C  43      C  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    6.0828     0.0000 
   H  45    8.1683     9.0910     0.0000 
   H  46    7.9703     9.8725     1.4809     0.0000 
   H  47    6.9389     7.6367     1.4809     2.3962     0.0000 
   H  48    6.5557     9.0718     2.3961     1.4809     2.3961     0.0000 
   H  49    7.2025    10.3132     3.3017     1.9177     3.6739     1.3450 
   H  50    6.6228     9.5206     2.9012     1.7473     3.0093     0.6137 
   H  51    8.8645     9.1340     1.0287     2.4419     1.9325     3.4161 
   H  52    9.2475    10.4277     1.3373     1.4982     2.8114     2.9397 
   H  53    7.3630     6.8951     2.4217     3.6754     1.3926     3.7824 
   H  54    5.6200     3.5192     5.5860     6.4647     4.1525     5.8632 
   H  55    4.0522     3.1512     6.3478     6.9100     4.8677     5.9795 
   H  56    4.2190     2.4060     7.1106     7.7031     5.6297     6.7745 
   H  57    9.5941    12.1404     3.5672     2.3175     4.7087     3.2051 
   H  58    5.8749     1.4156     7.7215     8.5669     6.2832     7.8587 
   H  59    5.6350     2.1829     6.9262     7.7730     5.4862     7.0879 
   H  60    1.4156     5.1818     7.0179     7.0033     5.7051     5.6760 
   H  61    2.1829     5.0468     6.2712     6.3368     4.9321     5.0659 
   H  62    1.5968     6.6109     6.7491     6.4338     5.6283     4.9953 
   H  63    1.0813     6.8165     7.5402     7.1880     6.4252     5.7349 
   H  64    9.4808    13.5165     6.3277     4.8504     7.0067     4.7302 
   H  65   13.2729    16.6822     8.2180     6.9913     9.3870     7.6111 
   H  66   12.5406    16.2621     8.1372     6.8038     9.1843     7.2192 
   H  67    5.8449     0.6200     9.4698    10.1830     8.0017     9.3116 
   H  68    6.6486     0.6200     9.5988    10.4215     8.1570     9.6533 
   H  69    6.3723     0.6200     8.7399     9.5920     7.3062     8.8689 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    4.3147     3.9297     0.0000 
   H  52    3.3317     3.2453     1.6713     0.0000 
   H  53    5.0663     4.3961     2.2426     3.6872     0.0000 
   H  54    7.1808     6.3871     5.6200     6.9200     3.3884     0.0000 
   H  55    7.1862     6.3988     6.6194     7.6691     4.5207     1.6620 
   H  56    7.9733     7.1880     7.3406     8.4376     5.1943     2.0354 
   H  57    2.4183     2.9852     4.2723     2.6571     5.9383     8.7699 
   H  58    9.1392     8.3424     7.7309     9.0555     5.4895     2.1355 
   H  59    8.3792     7.5822     6.9511     8.2609     4.7127     1.3414 
   H  60    6.5265     5.8553     7.6374     8.1760     6.0125     4.2354 
   H  61    6.0135     5.3027     6.8627     7.4571     5.2155     3.5974 
   H  62    5.6059     5.0352     7.5190     7.7593     6.2577     5.2253 
   H  63    6.2642     5.7360     8.3157     8.5339     7.0349     5.8037 
   H  64    3.3853     4.1575     7.2321     5.7877     8.3881    10.5236 
   H  65    6.4203     7.1930     8.8038     7.1326    10.6141    13.3966 
   H  66    5.9489     6.7422     8.8268     7.1743    10.4759    13.0723 
   H  67   10.5203     9.7340     9.5645    10.8069     7.3358     3.9475 
   H  68   10.9049    10.1109     9.5996    10.9331     7.3571     4.0130 
   H  69   10.1398     9.3437     8.7264    10.0724     6.4838     3.1552 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    9.1154     9.9123     0.0000 
   H  58    2.2063     1.6889    10.8579     0.0000 
   H  59    1.6888     1.4515    10.0671     0.7971     0.0000 
   H  60    2.7302     3.0400     8.8350     4.7287     4.3809     0.0000 
   H  61    2.2430     2.7302     8.2576     4.3889     3.9317     0.7970 
   H  62    3.9317     4.3809     8.0005     6.0583     5.6203     1.4515 
   H  63    4.3889     4.7288     8.6752     6.4174     6.0583     1.6889 
   H  64   10.3655    11.1292     3.2975    12.4156    11.6768     9.1876 
   H  65   13.5837    14.3760     4.6819    15.4487    14.6671    12.8260 
   H  66   13.1320    13.9160     4.5737    15.0758    14.3070    12.1845 
   H  67    3.3355     2.5476    12.4248     1.9301     2.6421     5.0663 
   H  68    3.7599     3.0232    12.7005     1.8777     2.6726     5.7850 
   H  69    3.0828     2.4200    11.8815     1.0254     1.8217     5.3668 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    1.6888     0.0000 
   H  63    2.2064     0.7971     0.0000 
   H  64    8.8509     7.9635     8.4186     0.0000 
   H  65   12.3857    11.7120    12.2333     3.9239     0.0000 
   H  66   11.7942    11.0063    11.4839     3.0739     1.0933     0.0000 
   H  67    5.0274     6.5142     6.6489    13.6650    16.9186    16.4635 
   H  68    5.6644     7.2192     7.4080    14.1223    17.2608    16.8531 
   H  69    5.1414     6.7633     7.0350    13.3951    16.4657    16.0821 

              H  67      H  68      H  69
              ---------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0751385463
  Cl   2   -0.0751385463
   S   3   -0.0856398317
   S   4   -0.1625904789
   P   5    0.4819883689
   P   6    0.3860124202
   P   7    0.3752128533
   F   8   -0.1707304447
   F   9   -0.1707304447
   F  10   -0.1707304447
   O  11   -0.3456414168
   O  12   -0.3846533032
   O  13   -0.3864217982
   O  14   -0.2837409007
   O  15   -0.2056609731
   O  16   -0.3022339624
   O  17   -0.2269391555
   O  18   -0.3212649599
   O  19   -0.2544285297
   O  20   -0.3216487729
   O  21   -0.3216487729
   O  22   -0.2550414082
   N  23   -0.2854822602
   N  24   -0.2305551039
   N  25   -0.2020548636
   N  26   -0.2048210950
   N  27   -0.3264359875
   C  28    0.1285456437
   C  29    0.1135490292
   C  30    0.1666622489
   C  31    0.1134005333
   C  32    0.0878577656
   C  33    0.1685553257
   C  34    0.1004035789
   C  35    0.1475572244
   C  36    0.1509033550
   C  37    0.1919197571
   C  38    0.0194846946
   C  39    0.3177509440
   C  40    0.0089606644
   C  41    0.0093001089
   C  42    0.0522008330
   C  43    0.3909206871
   C  44   -0.0180531428
   H  45    0.0665384035
   H  46    0.0647377015
   H  47    0.0866381100
   H  48    0.0646747108
   H  49    0.0592293940
   H  50    0.0592293940
   H  51    0.2100867135
   H  52    0.2100046781
   H  53    0.1029985378
   H  54    0.1475410394
   H  55    0.0469533511
   H  56    0.0469533511
   H  57    0.2220385588
   H  58    0.0391435839
   H  59    0.0391435839
   H  60    0.0383369278
   H  61    0.0383369278
   H  62    0.0359771647
   H  63    0.0359771647
   H  64    0.2198586405
   H  65    0.2198461459
   H  66    0.2198461459
   H  67    0.0340496263
   H  68    0.0340496263
   H  69    0.0340496263


BOND ANGLES
  37    3   41  Car   S3   C3    119.999
  40    4   44   C3   S3   C3    120.001
  14    5   15   O3    P   O3    179.974
  14    5   16   O3    P   O3     89.995
  14    5   17   O3    P   O2     90.000
  15    5   16   O3    P   O3     90.000
  15    5   17   O3    P   O2     90.005
  16    5   17   O3    P   O2    179.974
  15    6   18   O3    P   O3     90.000
  15    6   19   O3    P   O2     90.004
  15    6   39   O3    P   C3    179.974
  18    6   19   O3    P   O2    179.974
  18    6   39   O3    P   C3     89.996
  19    6   39   O2    P   C3     90.000
  20    7   21   O3    P   O3     90.000
  20    7   22   O3    P   O2     90.000
  20    7   39   O3    P   C3    179.974
  21    7   22   O3    P   O2    179.974
  21    7   39   O3    P   C3     90.000
  22    7   39   O2    P   C3     90.000
  30   11   31   C3   O3   C3    107.997
  28   12   51   C3   O3   HO    120.001
  29   13   52   C3   O3   HO    120.004
   5   14   32    P   O3   C3    120.000
   5   15    6    P   O3    P    120.001
   5   16   57    P   O3   HO    120.012
   6   18   64    P   O3   HO    119.995
   7   20   65    P   O3   HO    120.008
   7   21   66    P   O3   HO    119.996
  30   23   33   C3  Nar  Car    125.957
  30   23   34   C3  Nar  Car    125.951
  33   23   34  Car  Nar  Car    108.092
  34   24   35  Car  Nar  Car    108.101
  33   25   37  Car  Nar  Car    120.001
  36   26   37  Car  Nar  Car    119.998
  36   27   38  Car  Npl   C3    119.998
  36   27   54  Car  Npl   HC    120.002
  38   27   54   C3  Npl   HC    120.000
  12   28   29   O3   C3   C3    125.997
  12   28   30   O3   C3   C3    126.002
  12   28   45   O3   C3   HC     63.004
  29   28   30   C3   C3   C3    108.002
  29   28   45   C3   C3   HC     62.993
  30   28   45   C3   C3   HC    170.995
  13   29   28   O3   C3   C3    126.006
  13   29   31   O3   C3   C3    125.996
  13   29   46   O3   C3   HC     62.995
  28   29   31   C3   C3   C3    107.998
  28   29   46   C3   C3   HC    171.000
  31   29   46   C3   C3   HC     63.001
  11   30   23   O3   C3  Nar    125.996
  11   30   28   O3   C3   C3    108.004
  11   30   47   O3   C3   HC    171.007
  23   30   28  Nar   C3   C3    126.000
  23   30   47  Nar   C3   HC     62.997
  28   30   47   C3   C3   HC     63.003
  11   31   29   O3   C3   C3    107.998
  11   31   32   O3   C3   C3    125.998
  11   31   48   O3   C3   HC     62.995
  29   31   32   C3   C3   C3    126.004
  29   31   48   C3   C3   HC    170.993
  32   31   48   C3   C3   HC     63.003
  14   32   31   O3   C3   C3    120.000
  14   32   49   O3   C3   HC     80.003
  14   32   50   O3   C3   HC    159.998
  31   32   49   C3   C3   HC    159.997
  31   32   50   C3   C3   HC     80.002
  49   32   50   HC   C3   HC     79.995
  23   33   25  Nar  Car  Nar    132.144
  23   33   35  Nar  Car  Car    107.855
  25   33   35  Nar  Car  Car    120.001
  23   34   24  Nar  Car  Nar    108.101
  23   34   53  Nar  Car   HC    125.948
  24   34   53  Nar  Car   HC    125.951
  24   35   33  Nar  Car  Car    107.850
  24   35   36  Nar  Car  Car    132.149
  33   35   36  Car  Car  Car    120.001
  26   36   27  Nar  Car  Npl    119.998
  26   36   35  Nar  Car  Car    120.001
  27   36   35  Npl  Car  Car    120.001
   3   37   25   S3  Car  Nar    120.001
   3   37   26   S3  Car  Nar    120.001
  25   37   26  Nar  Car  Nar    119.998
  27   38   40  Npl   C3   C3    119.998
  27   38   55  Npl   C3   HC     79.998
  27   38   56  Npl   C3   HC    159.998
  40   38   55   C3   C3   HC    160.004
  40   38   56   C3   C3   HC     80.004
  55   38   56   HC   C3   HC     80.000
   1   39    2   Cl   C3   Cl    179.974
   1   39    6   Cl   C3    P     90.000
   1   39    7   Cl   C3    P     90.000
   2   39    6   Cl   C3    P     90.000
   2   39    7   Cl   C3    P     90.000
   6   39    7    P   C3    P    179.974
   4   40   38   S3   C3   C3    120.001
   4   40   58   S3   C3   HC     80.004
   4   40   59   S3   C3   HC    160.002
  38   40   58   C3   C3   HC    159.996
  38   40   59   C3   C3   HC     79.997
  58   40   59   HC   C3   HC     79.999
   3   41   42   S3   C3   C3    120.001
   3   41   60   S3   C3   HC    160.002
   3   41   61   S3   C3   HC     80.000
  42   41   60   C3   C3   HC     79.997
  42   41   61   C3   C3   HC    159.999
  60   41   61   HC   C3   HC     80.002
  41   42   43   C3   C3   C3    120.001
  41   42   62   C3   C3   HC     79.996
  41   42   63   C3   C3   HC    159.993
  43   42   62   C3   C3   HC    160.003
  43   42   63   C3   C3   HC     80.006
  62   42   63   HC   C3   HC     79.997
   8   43    9    F   C3    F     90.000
   8   43   10    F   C3    F     90.000
   8   43   42    F   C3   C3    179.974
   9   43   10    F   C3    F    179.974
   9   43   42    F   C3   C3     90.000
  10   43   42    F   C3   C3     90.000
   4   44   67   S3   C3   HC     90.000
   4   44   68   S3   C3   HC    179.974
   4   44   69   S3   C3   HC     90.000
  67   44   68   HC   C3   HC     90.000
  67   44   69   HC   C3   HC    179.974
  68   44   69   HC   C3   HC     90.000


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


CHIRAL ATOMS
  63   42   43   10    179.974
  63   42   43   10    179.974
  63   42   43   10    179.974
  63   42   43   10    179.974
  63   42   43   10    179.974
  63   42   43   10    179.974