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Pentamidine isethionate
Pentamidine isethionate ID: API-38691
CAS:140-64-7
Supplier:APIchem

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SMILES:S(=O)(=O)(O)CCO.S(=O)(=O)(O)CCO.O(CCCCCOc1ccc(cc1)C(=N)N)c1ccc(cc1)C(=N)N	ChemMol.com
FORMULA: C23H36N4O10S2
MASS: 592.6827
EXACT MASS: 592.1872854
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2   11.4660     0.0000 
   O   3   10.0714     6.4178     0.0000 
   O   4   13.0302    11.4675     5.1962     0.0000 
   O   5    1.0001    11.8355    10.8894    13.9975     0.0000 
   O   6   11.1741     1.0000     7.1220    12.2490    11.4660     0.0000 
   O   7    2.6457    10.0355     7.5922    10.3920     3.6055     9.9551 
   O   8   13.2750     2.6458     5.9291    10.3667    13.7781     3.6055 
   O   9    1.0001    12.4138    10.6995    13.3279     1.4143    12.1447 
   O  10    1.0000    10.5279     9.5072    12.8037     1.4143    10.2092 
   O  11   10.5279     1.0000     5.7098    10.8499    10.9292     1.4142 
   O  12   12.4137     1.0000     7.1955    12.1361    12.7558     1.4142 
   N  13    7.7599     3.9343     4.5826     9.6437     8.2681     4.0017 
   N  14   15.5720    16.0099     9.6437     4.5826    16.5721    16.7587 
   N  15    6.2732     5.6643     4.5826     9.1651     6.8919     5.7113 
   N  16   14.1011    15.5826     9.1652     4.5826    15.0993    16.2590 
   C  17   10.9480     9.0479     2.6458     2.6457    11.8745     9.7672 
   C  18   10.8728     8.0805     1.7321     3.4641    11.7628     8.8221 
   C  19   11.8744     9.7672     3.4641     1.7320    12.8120    10.5325 
   C  20   10.0036     7.3999     1.0000     4.3589    10.8728     8.0804 
   C  21   12.0682    10.7224     4.3589     1.0000    13.0303    11.4675 
   C  22   13.3201    12.4126     6.0828     1.0000    14.3028    13.1761 
   C  23    9.2892     5.8012     1.0000     6.0828    10.0715     6.4178 
   C  24    8.3538     6.2999     1.7320     6.2450     9.1614     6.7988 
   C  25   14.3027    13.1761     6.9282     1.7320    15.2877    13.9694 
   C  26    9.5210     4.8046     1.7320     6.9282    10.2369     5.4423 
   C  27   12.6855    12.6534     6.2450     1.7320    13.6773    13.3658 
   C  28    7.8741     4.9582     2.9999     7.9372     8.5526     5.3027 
   C  29   14.0963    14.3253     7.9373     3.0000    15.0947    15.0582 
   C  30    7.5922     5.9290     2.6457     7.2111     8.3539     6.2999 
   C  31   14.6700    14.1131     7.8102     2.6457    15.6638    14.8900 
   C  32    8.8603     4.3068     2.6457     7.8102     9.5211     4.8046 
   C  33   13.0981    13.6264     7.2111     2.6457    14.0964    14.3253 
   C  34   14.5721    15.2900     8.8882     4.0000    15.5721    16.0099 
   C  35    7.2703     4.8009     4.0000     8.8882     7.8741     4.9582 
   C  36   11.8354     1.0000     5.8012    10.7224    12.2755     2.0000 
   C  37    1.0000    11.1741     9.2892    12.0682     2.0000    10.9659 
   C  38   12.8303     1.7320     6.2999    11.0002    13.2750     2.6457 
   C  39    1.7320    10.2138     8.3538    11.3639     2.6458    10.0355 
   H  40   10.8245     9.5690     3.1512     2.4059    11.7699    10.2624 
   H  41   10.3289     8.8154     2.4059     3.1512    11.2546     9.4911 
   H  42   11.0832     7.5845     1.4156     3.8917    11.9486     8.3573 
   H  43   11.4866     8.3664     2.1828     3.1022    12.3795     9.1486 
   H  44   12.0100     9.2871     3.1022     2.1829    12.9295    10.0781 
   H  45   12.4943    10.0739     3.8917     1.4156    13.4320    10.8712 
   H  46    9.7983     7.9423     1.5967     4.0507    10.6943     8.5925 
   H  47    9.3959     7.2102     1.0812     4.8281    10.2598     7.8331 
   H  48   12.0139    11.2273     4.8281     1.0813    12.9883    11.9500 
   H  49   11.4494    10.4612     4.0506     1.5968    12.4125    11.1717 
   H  50    8.2889     6.9186     1.8396     5.8141     9.1363     7.4176 
   H  51   14.7115    13.0955     6.9559     1.8397    15.6905    13.9157 
   H  52   10.1245     4.5789     1.8397     6.9559    10.8292     5.3029 
   H  53   12.0713    12.2320     5.8142     1.8396    13.0623    12.9196 
   H  54   15.2861    14.5916     8.3334     3.1408    16.2804    15.3847 
   H  55    7.0023     6.3655     3.1408     7.4071     7.7819     6.6660 
   H  56   12.7654    13.8219     7.4071     3.1407    13.7652    14.4900 
   H  57    9.1013     3.6905     3.1407     8.3333     9.7138     4.1874 
   H  58    7.4948     4.0189     5.1927    10.2247     7.9421     3.9302 
   H  59    8.3794     3.3914     4.4186     9.5668     8.8870     3.5576 
   H  60   15.8924    16.6029    10.2247     5.1927    16.8919    17.3439 
   H  61   15.8898    15.8853     9.5669     4.4187    16.8894    16.6582 
   H  62   11.8942     1.5968     5.3101    10.1571    12.3794     2.5913 
   H  63   11.2347     1.0813     5.3747    10.3922    11.6882     1.9884 
   H  64    1.5967    11.2501     8.9993    11.5756     2.5913    11.0960 
   H  65    1.0813    11.7922     9.7750    12.3571     1.9885    11.5859 
   H  66    5.9421     5.7233     5.1927     9.7747     6.4972     5.6614 
   H  67   14.4542    16.1913     9.7747     5.1927    15.4496    16.8615 
   H  68   12.7974     1.4155     6.7600    11.5480    13.1992     2.1996 
   H  69   13.4316     2.1829     6.8109    11.3976    13.8649     2.9967 
   H  70    1.4155    10.1573     8.6971    11.8885     2.1997     9.9195 
   H  71    2.1828     9.5948     7.9030    11.1361     2.9967     9.4162 
   H  72    1.4158    12.4522    11.4479    14.4363     0.6200    12.0759 
   H  73   10.5778     1.4158     7.0162    12.1878    10.8572     0.6201 
   H  74    3.1408     9.4658     7.0023     9.9692     4.0602     9.4134 
   H  75   13.8947     3.1408     6.3655    10.6224    14.3977     4.0601 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8   11.4660     0.0000 
   O   9    3.1196    14.1631     0.0000 
   O  10    2.5035    12.4041     2.0000     0.0000 
   O  11    9.0450     3.1196    11.4660     9.6023     0.0000 
   O  12   11.0278     2.5036    13.3692    11.4660     2.0000     0.0000 
   N  13    6.1176     5.5176     8.6600     6.8876     2.9367     4.9329 
   N  14   13.1034    14.9427    15.6016    15.6066    15.3495    16.7042 
   N  15    4.4228     7.0745     7.1181     5.4808     4.6653     6.6635 
   N  16   11.7069    14.7913    14.0723    14.2004    14.8451    16.3481 
   C  17    8.3107     8.2963    11.3772    10.5960     8.3554     9.7936 
   C  18    8.2721     7.2979    11.3812    10.4357     7.4145     8.8098 
   C  19    9.2310     8.7957    12.2712    11.5507     9.1295    10.4618 
   C  20    7.4352     6.9082    10.5540     9.5267     6.6663     8.1901 
   C  21    9.4261     9.7946    12.3891    11.8233    10.0591    11.4347 
   C  22   10.7067    11.3595    13.5478    13.1646    11.7711    13.0992 
   C  23    6.8919     5.7113     9.9667     8.6743     5.0067     6.6513 
   C  24    5.9156     6.5310     9.0055     7.7763     5.4194     7.2116 
   C  25   11.6952    11.9822    14.5150    14.1580    12.5735    13.8247 
   C  26    7.2703     4.8009    10.2678     8.8245     4.0285     5.6514 
   C  27   10.1060    11.7930    12.8572    12.5911    11.9525    13.3924 
   C  28    5.7628     5.7921     8.6630     7.1383     3.9996     5.9304 
   C  29   11.5721    13.3484    14.1901    14.0731    13.6468    15.0397 
   C  30    5.2773     6.5665     8.3040     6.9518     4.9835     6.8900 
   C  31   12.1003    12.9670    14.8187    14.5884    13.4882    14.7792 
   C  32    6.7612     4.8491     9.6584     8.1072     3.4197     5.2348 
   C  33   10.5722    12.7923    13.1990    13.0732    12.9112    14.3756 
   C  34   12.1060    14.3439    14.6036    14.6090    14.5970    16.0154 
   C  35    5.3912     6.0839     8.1181     6.4661     3.8029     5.7996 
   C  36   10.2138     1.7321    12.7558    10.9291     1.4142     1.4142 
   C  37    1.7320    12.8303     1.4142     1.4142    10.2092    12.1446 
   C  38   11.1741     1.0001    13.7471    11.9269     2.3941     1.5059 
   C  39    1.0000    11.8355     2.3941     1.5059     9.2423    11.1902 
   H  40    8.1792     8.8910    11.2040    10.5266     8.8484    10.3362 
   H  41    7.6925     8.2436    10.7631     9.9764     8.0770     9.6014 
   H  42    8.5163     6.7060    11.6350    10.5973     6.9590     8.2839 
   H  43    8.8809     7.3947    11.9866    11.0545     7.7526     9.0494 
   H  44    9.3771     8.2277    12.4516    11.6378     8.6845     9.9538 
   H  45    9.8507     8.9536    12.8885    12.1697     9.4793    10.7289 
   H  46    7.1927     7.5210    10.3004     9.3762     7.1792     8.7533 
   H  47    6.8390     6.9450     9.9586     8.9103     6.4222     8.0455 
   H  48    9.3842    10.3700    12.2867    11.8197    10.5379    11.9606 
   H  49    8.8079     9.6789    11.7692    11.2100     9.7586    11.2090 
   H  50    5.7702     7.0860     8.8852     7.7760     6.0394     7.8268 
   H  51   12.0895    11.7888    14.9539    14.5339    12.5320    13.7088 
   H  52    7.8889     4.2955    10.8792     9.4156     3.8969     5.3616 
   H  53    9.4882    11.4755    12.2516    11.9721    11.5054    12.9949 
   H  54   12.7190    13.3709    15.4288    15.2078    13.9882    15.2368 
   H  55    4.6606     7.1390     7.6989     6.3869     5.3970     7.3425 
   H  56   10.2783    13.0954    12.8270    12.7818    13.0764    14.5979 
   H  57    7.1177     4.3823     9.9341     8.3055     2.7998     4.6261 
   H  58    6.0399     5.8495     8.4232     6.5874     3.0490     5.0006 
   H  59    6.7039     4.8976     9.2772     7.5075     2.3918     4.3911 
   H  60   13.4595    15.5564    15.8876    15.9600    15.9334    17.3043 
   H  61   13.3872    14.7250    15.9525    15.8900    15.2547    16.5523 
   H  62   10.1573     1.4156    12.7939    11.0120     1.7680     1.9935 
   H  63    9.5947     2.1829    12.1503    10.3347     0.9736     1.8413 
   H  64    1.4156    12.7975     1.7679     1.9934    10.2717    12.2320 
   H  65    2.1828    13.4317     0.9736     1.8413    10.8261    12.7636 
   H  66    4.3147     7.3363     6.8281     5.0985     4.7368     6.7138 
   H  67   12.1042    15.4111    14.3888    14.5879    15.4480    16.9609 
   H  68   11.2500     1.5968    13.7318    11.8737     2.2715     0.9207 
   H  69   11.7922     1.0812    14.3526    12.5229     2.9526     1.6768 
   H  70    1.5967    11.8943     2.2716     0.9207     9.2030    11.1197 
   H  71    1.0812    11.2348     2.9526     1.6767     8.6244    10.5706 
   H  72    4.0601    14.3977     1.3895     2.0195    11.5477    13.3702 
   H  73    9.4134     4.0602    11.5520     9.6089     1.3894     2.0195 
   H  74    0.6201    10.8572     3.6973     2.8387     8.4720    10.4608 
   H  75   12.0759     0.6200    14.7819    13.0240     3.6973     2.8387 

              N  13      N  14      N  15      N  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14   13.8564     0.0000 
   N  15    1.7320    13.0767     0.0000 
   N  16   13.0767     1.7320    12.1244     0.0000 
   C  17    7.0000     7.0000     6.5575     6.5574     0.0000 
   C  18    6.2450     7.9372     6.0000     7.5498     1.0000     0.0000 
   C  19    7.9373     6.2450     7.5499     6.0000     1.0000     1.7320 
   C  20    5.2915     8.7178     5.0000     8.1854     1.7321     1.0001 
   C  21    8.7178     5.2915     8.1854     5.0000     1.7320     2.6457 
   C  22   10.4403     3.6055     9.8489     3.6055     3.4641     4.3589 
   C  23    3.6056    10.4403     3.6055     9.8489     3.4641     2.6458 
   C  24    3.4641    10.3923     3.0000     9.6437     3.6056     3.0000 
   C  25   11.3578     3.0000    10.8166     3.4641     4.3589     5.1961 
   C  26    3.0000    11.3578     3.4641    10.8167     4.3589     3.4641 
   C  27   10.3923     3.4641     9.6437     3.0000     3.6055     4.5826 
   C  28    1.7321    12.1243     1.7321    11.3578     5.2915     4.5826 
   C  29   12.1244     1.7320    11.3578     1.7320     5.2915     6.2450 
   C  30    2.6458    11.2694     2.0000    10.4403     4.5826     4.0000 
   C  31   12.1655     2.0000    11.5325     2.6457     5.1961     6.0827 
   C  32    2.0000    12.1655     2.6458    11.5326     5.1962     4.3589 
   C  33   11.2694     2.6457    10.4403     2.0000     4.5826     5.5678 
   C  34   13.0000     1.0000    12.1655     1.0000     6.2450     7.2111 
   C  35    1.0000    13.0000     1.0000    12.1655     6.2450     5.5678 
   C  36    4.1163    15.2900     5.7921    14.9427     8.3862     7.3999 
   C  37    7.3534    14.5721     5.7627    13.1034    10.0357    10.0037 
   C  38    5.0969    15.5826     6.7515    15.3401     8.7957     7.7970 
   C  39    6.3694    14.1011     4.7650    12.6962     9.2310     9.1417 
   H  40    7.3455     6.5507     6.7706     6.0148     0.6200     1.5967 
   H  41    6.5507     7.3455     6.0148     6.7707     0.6200     1.0812 
   H  42    5.9981     8.4274     5.9239     8.1090     1.5967     0.6200 
   H  43    6.7558     7.6549     6.5860     7.3968     1.0812     0.6199 
   H  44    7.6549     6.7558     7.3967     6.5860     1.0812     1.4155 
   H  45    8.4274     5.9982     8.1090     5.9240     1.5967     2.1828 
   H  46    5.6193     8.2784     5.1440     7.6679     1.4156     1.0813 
   H  47    4.8263     9.0740     4.4225     8.4393     2.1829     1.5968 
   H  48    9.0740     4.8263     8.4393     4.4225     2.1828     3.1512 
   H  49    8.2784     5.6193     7.6679     5.1441     1.4155     2.4059 
   H  50    4.0131     9.8602     3.3533     9.0678     3.2069     2.7431 
   H  51   11.4562     3.3533    11.0048     4.0130     4.4726     5.2330 
   H  52    3.3533    11.4562     4.0130    11.0048     4.4727     3.5192 
   H  53    9.8603     4.0130     9.0678     3.3533     3.2069     4.2029 
   H  54   12.7289     1.7733    12.1254     2.8292     5.7415     6.6018 
   H  55    2.8292    11.3139     1.7732    10.3993     4.8213     4.3434 
   H  56   11.3139     2.8291    10.3993     1.7732     4.8212     5.8193 
   H  57    1.7733    12.7289     2.8292    12.1254     5.7415     4.8708 
   H  58    0.6200    14.3967     1.8397    13.5796     7.5792     6.8429 
   H  59    0.6201    13.8702     2.2901    13.1622     6.9386     6.1257 
   H  60   14.3967     0.6200    13.5795     1.8396     7.5792     8.5255 
   H  61   13.8703     0.6201    13.1623     2.2901     6.9386     7.8437 
   H  62    4.1351    14.7314     5.7419    14.4186     7.8617     6.8693 
   H  63    3.5024    14.9408     5.1726    14.5378     7.9924     7.0184 
   H  64    7.3745    13.9905     5.7257    12.5087     9.6098     9.6259 
   H  65    7.9639    14.6907     6.3596    13.1830    10.4063    10.4212 
   H  66    1.8396    13.6478     0.6200    12.6651     7.1725     6.6200 
   H  67   13.6479     1.8396    12.6651     0.6200     7.1725     8.1660 
   H  68    5.1359    16.1288     6.8349    15.8511     9.2972     8.3017 
   H  69    5.7088    15.9783     7.3695    15.7856     9.2600     8.2600 
   H  70    6.3885    14.6971     4.8666    13.3033     9.7021     9.5677 
   H  71    5.7579    14.0464     4.1718    12.6899     8.9201     8.7737 
   H  72    8.8870    16.8894     7.5003    15.3865    12.3637    12.2817 
   H  73    3.5576    16.6582     5.2346    16.0977     9.6583     8.7368 
   H  74    5.5386    12.8432     3.8305    11.4961     7.8152     7.7342 
   H  75    6.1376    15.1825     7.6899    15.0954     8.6496     7.6567 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6458     0.0000 
   C  21    1.0000     3.4641     0.0000 
   C  22    2.6457     5.1962     1.7320     0.0000 
   C  23    4.3589     1.7320     5.1962     6.9282     0.0000 
   C  24    4.5826     2.0000     5.2915     7.0000     1.0000     0.0000 
   C  25    3.4641     6.0828     2.6457     1.0000     7.8102     7.9372 
   C  26    5.1962     2.6457     6.0828     7.8102     1.0000     1.7320 
   C  27    3.0000     5.2915     2.0000     1.0000     7.0000     6.9282 
   C  28    6.2450     3.6055     7.0000     8.7178     2.0000     1.7320 
   C  29    4.5826     7.0000     3.6055     2.0000     8.7178     8.6602 
   C  30    5.5677     2.9999     6.2450     7.9372     1.7320     1.0000 
   C  31    4.3589     6.9282     3.4641     1.7320     8.6602     8.7178 
   C  32    6.0828     3.4641     6.9282     8.6602     1.7320     2.0000 
   C  33    4.0000     6.2450     3.0000     1.7320     7.9373     7.8102 
   C  34    5.5678     7.9373     4.5826     3.0000     9.6437     9.5394 
   C  35    7.2111     4.5826     7.9373     9.6437     3.0000     2.6458 
   C  36    9.0479     6.7988    10.0217    11.6850     5.3027     5.9290 
   C  37   10.9480     9.1613    11.1130    12.3402     8.5525     7.5922 
   C  38    9.3754     7.2979    10.3667    11.9822     5.9290     6.6474 
   C  39   10.1663     8.2720    10.3920    11.6952     7.5922     6.6436 
   H  40    1.0813     2.1829     1.4156     3.1022     3.8917     3.8981 
   H  41    1.5968     1.4155     2.1829     3.8917     3.1021     3.1102 
   H  42    2.1829     1.0813     3.1512     4.8281     2.4059     2.9561 
   H  43    1.4156     1.5967     2.4060     4.0507     3.1512     3.5888 
   H  44    0.6200     2.4059     1.5967     3.1512     4.0507     4.3997 
   H  45    0.6200     3.1512     1.0813     2.4060     4.8281     5.1245 
   H  46    2.4059     0.6200     3.1022     4.8211     2.1829     2.1943 
   H  47    3.1512     0.6199     3.8917     5.6148     1.4155     1.4332 
   H  48    1.5967     3.8917     0.6200     1.4156     5.6148     5.6192 
   H  49    1.0812     3.1021     0.6200     2.1829     4.8210     4.8262 
   H  50    4.2029     1.7732     4.8399     6.5241     1.4158     0.6200 
   H  51    3.5192     6.1648     2.8292     1.4158     7.8743     8.0774 
   H  52    5.2330     2.8292     6.1648     7.8743     1.4158     2.2900 
   H  53    2.7431     4.8399     1.7732     1.4157     6.5242     6.3988 
   H  54    4.8708     7.4716     4.0130     2.2901     9.2024     9.2900 
   H  55    5.8193     3.3533     6.4222     8.0774     2.2901     1.4158 
   H  56    4.3433     6.4222     3.3533     2.2900     8.0774     7.8743 
   H  57    6.6018     4.0130     7.4716     9.2024     2.2901     2.6200 
   H  58    8.5255     5.8808     9.2900    11.0075     4.2100     4.0130 
   H  59    7.8437     5.2100     8.6686    10.3992     3.4849     3.5191 
   H  60    6.8428     9.2900     5.8808     4.2100    11.0075    10.9336 
   H  61    6.1257     8.6686     5.2100     3.4849    10.3993    10.4108 
   H  62    8.4957     6.3101     9.4761    11.1259     4.8814     5.5748 
   H  63    8.6964     6.3645     9.6565    11.3410     4.8101     5.3858 
   H  64   10.5036     8.8135    10.6309    11.8188     8.3072     7.3295 
   H  65   11.2982     9.6042    11.4167    12.5853     9.0660     8.0946 
   H  66    8.1660     5.6199     8.7923    10.4481     4.2100     3.6200 
   H  67    6.6200     8.7923     5.6200     4.2100    10.4482    10.2247 
   H  68    9.9064     7.7600    10.8930    12.5251     6.3243     6.9869 
   H  69    9.8014     7.8043    10.7975    12.3865     6.4860     7.2297 
   H  70   10.6508     8.6735    10.9100    12.2445     7.8950     6.9722 
   H  71    9.8740     7.8770    10.1531    11.5154     7.1084     6.1799 
   H  72   13.2900    11.4050    13.4775    14.7115    10.6438     9.7235 
   H  73   10.4612     7.9484    11.3748    13.0955     6.2507     6.5473 
   H  74    8.7522     6.8770     8.9923    10.3269     6.2856     5.3146 
   H  75    9.0956     7.3287    10.0955    11.6200     6.2133     7.0626 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.6602     0.0000 
   C  27    1.7320     7.9373     0.0000 
   C  28    9.6436     1.7320     8.6602     0.0000 
   C  29    1.7320     9.6437     1.7320    10.3923     0.0000 
   C  30    8.8881     2.0000     7.8102     1.0000     9.5394     0.0000 
   C  31    1.0000     9.5394     2.0000    10.4403     1.0000     9.6436 
   C  32    9.5394     1.0000     8.7178     1.0000    10.4403     1.7320 
   C  33    2.0000     8.8882     1.0000     9.5394     1.0000     8.6602 
   C  34    2.6457    10.5830     2.6457    11.2694     1.0000    10.3923 
   C  35   10.5830     2.6458     9.5394     1.0001    11.2694     1.7321 
   C  36   12.4126     4.3068    11.9822     4.8009    13.6264     5.7113 
   C  37   13.3201     8.8603    11.6952     7.2703    13.0981     6.8919 
   C  38   12.6534     4.9582    12.3535     5.6642    13.9540     6.5309 
   C  39   12.6855     7.8741    11.1029     6.2733    12.5721     5.9156 
   H  40    4.0507     4.8281     3.1102     5.6192     4.8263     4.8384 
   H  41    4.8281     4.0506     3.8982     4.8262     5.6193     4.0630 
   H  42    5.6148     3.1022     5.1245     4.3997     6.7558     3.9399 
   H  43    4.8211     3.8917     4.3998     5.1244     5.9982     4.5874 
   H  44    3.8917     4.8211     3.5889     5.9981     5.1245     5.3983 
   H  45    3.1022     5.6148     2.9561     6.7558     4.3998     6.1176 
   H  46    5.7469     3.1512     4.8263     3.8981     6.5507     3.1671 
   H  47    6.5338     2.4059     5.6193     3.1102     7.3455     2.4267 
   H  48    2.4059     6.5338     1.4332     7.3455     3.1102     6.5415 
   H  49    3.1512     5.7469     2.1944     6.5507     3.8982     5.7556 
   H  50    7.4796     2.2901     6.3988     2.2901     8.1292     1.4158 
   H  51    0.6201     8.6824     2.2901     9.7593     2.2901     9.0479 
   H  52    8.6824     0.6200     8.0774     2.2900     9.7593     2.6199 
   H  53    2.2900     7.4796     0.6200     8.1292     2.2900     7.2598 
   H  54    1.4158    10.0650     2.6200    11.0075     1.4158    10.2247 
   H  55    9.0479     2.6200     7.8743     1.4158     9.5919     0.6201 
   H  56    2.6199     9.0479     1.4158     9.5919     1.4157     8.6824 
   H  57   10.0650     1.4158     9.2900     1.4158    11.0075     2.2901 
   H  58   11.9333     3.6200    10.9336     2.2901    12.6651     3.1408 
   H  59   11.2926     2.7430    10.4108     1.8397    12.1402     2.8292 
   H  60    3.6200    11.9333     4.0130    12.6650     2.2901    11.7968 
   H  61    2.7431    11.2927     3.5192    12.1402     1.8397    11.3139 
   H  62   11.8387     3.8997    11.4471     4.5922    13.0777     5.4505 
   H  63   12.0983     3.8102    11.5969     4.1996    13.2612     5.1241 
   H  64   12.7931     8.6787    11.1533     7.1451    12.5326     6.6890 
   H  65   13.5554     9.4075    11.9046     7.8405    13.2578     7.4273 
   H  66   11.4194     4.0130    10.2247     2.2901    11.9333     2.6200 
   H  67    4.0130    11.4195     3.6200    11.9333     2.2901    11.0075 
   H  68   13.2128     5.3364    12.8723     5.8819    14.4885     6.7909 
   H  69   13.0286     5.5271    12.7916     6.2792    14.3689     7.1378 
   H  70   13.2377     8.1081    11.6708     6.4586    13.1570     6.1890 
   H  71   12.5113     7.3444    10.9665     5.7160    12.4813     5.4094 
   H  72   15.6905    10.8292    14.0600     9.1522    15.4424     8.9322 
   H  73   13.9157     5.3030    13.2396     4.9761    14.9463     5.9759 
   H  74   11.3212     6.6520     9.7663     5.1441    11.2767     4.6606 
   H  75   12.2041     5.3306    12.0954     6.3855    13.6163     7.1389 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   10.3923     0.0000 
   C  33    1.7320     9.6437     0.0000 
   C  34    1.7320    11.3578     1.7320     0.0000 
   C  35   11.3578     1.7321    10.3923    12.1244     0.0000 
   C  36   13.3658     4.0017    12.9670    14.6030     4.8491     0.0000 
   C  37   13.6772     8.2681    12.1003    13.5721     6.7611    11.4660 
   C  38   13.6264     4.8009    13.3484    14.9427     5.7921     1.0000 
   C  39   13.0981     7.2703    11.5721    13.1034     5.7627    10.4847 
   H  40    4.8211     5.6148     4.0630     5.7557     6.5415     8.9340 
   H  41    5.6148     4.8210     4.8385     6.5415     5.7557     8.2062 
   H  42    6.5338     4.0507     6.1177     7.7334     5.3984     6.8706 
   H  43    5.7470     4.8280     5.3984     6.9830     6.1176     7.6353 
   H  44    4.8281     5.7469     4.5875     6.1177     6.9830     8.5399 
   H  45    4.0507     6.5338     3.9400     5.3984     7.7335     9.3157 
   H  46    6.5469     3.8917     5.7557     7.4664     4.8385     7.3709 
   H  47    7.3421     3.1021     6.5415     8.2566     4.0631     6.6797 
   H  48    3.1022     7.3421     2.4267     4.0630     8.2566    10.5499 
   H  49    3.8917     6.5469     3.1671     4.8385     7.4664     9.8014 
   H  50    8.2282     2.6200     7.2598     8.9913     3.1408     6.5354 
   H  51    1.4158     9.5919     2.6200     3.1408    10.7175    12.3019 
   H  52    9.5919     1.4157     9.0479    10.7175     3.1408     3.9764 
   H  53    2.6199     8.2283     1.4158     3.1407     8.9914    11.5899 
   H  54    0.6201    10.9336     2.2901     1.8397    11.9334    13.8253 
   H  55    9.7593     2.2901     8.6824    10.4108     1.8397     6.2133 
   H  56    2.2900     9.7593     0.6200     1.8396    10.4108    13.1958 
   H  57   10.9336     0.6200    10.2247    11.9333     1.8397     3.4212 
   H  58   12.7289     2.6200    11.7968    13.5286     1.4158     4.3424 
   H  59   12.1303     1.7732    11.3139    13.0386     1.4158     3.5137 
   H  60    2.6200    12.7289     3.1407     1.4158    13.5286    15.8903 
   H  61    1.7733    12.1303     2.8292     1.4158    13.0386    15.1389 
   H  62   12.7975     3.7199    12.4361    14.0587     4.7664     0.6201 
   H  63   13.0380     3.4303    12.5741    14.2295     4.2293     0.6200 
   H  64   13.1283     8.1450    11.5363    12.9906     6.7136    11.4895 
   H  65   13.8722     8.8399    12.2642    13.6916     7.3562    12.0781 
   H  66   12.1253     3.1408    11.0075    12.7289     1.4157     5.9549 
   H  67    3.1407    12.1254     2.6200     1.4158    12.7289    15.5564 
   H  68   14.1809     5.0771    13.8642    15.4737     5.9074     1.0812 
   H  69   14.0095     5.4064    13.7893    15.3618     6.4117     1.5968 
   H  70   13.6684     7.4453    12.1572    13.7002     5.8654    10.4855 
   H  71   12.9662     6.7090    11.4828    13.0527     5.1713     9.8718 
   H  72   16.0378    10.1246    14.4466    15.8898     8.4852    12.8952 
   H  73   14.8188     4.5789    14.1858    15.8853     4.5394     2.3716 
   H  74   11.7656     6.1421    10.2782    11.8501     4.7892     9.6224 
   H  75   13.1958     5.4314    13.0954    14.6149     6.6978     2.2901 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38   12.4502     0.0000 
   C  39    1.0000    11.4660     0.0000 
   H  40    9.8900     9.3702     9.1246     0.0000 
   H  41    9.4185     8.6791     8.6113     0.7971     0.0000 
   H  42   10.2425     7.2312     9.3518     2.2063     1.6888     0.0000 
   H  43   10.6128     7.9613     9.7560     1.6889     1.4515     0.7970 
   H  44   11.1046     8.8326    10.2888     1.4515     1.6888     1.7320 
   H  45   11.5671     9.5848    10.7863     1.6889     2.2064     2.5291 
   H  46    8.9245     7.8940     8.0681     1.7320     0.9350     1.4515 
   H  47    8.5618     7.2528     7.6649     2.5291     1.7320     1.6888 
   H  48   11.0442    10.9218    10.3644     1.7320     2.5291     3.6917 
   H  49   10.4934    10.2006     9.7753     0.9350     1.7320     2.9752 
   H  50    7.4795     7.2365     6.5619     3.4289     2.6629     2.8258 
   H  51   13.7355    12.4953    13.0736     4.2428     4.9904     5.5966 
   H  52    9.4732     4.5394     8.4852     4.9904     4.2428     3.0690 
   H  53   11.0821    11.9992    10.4848     2.6630     3.4290     4.7740 
   H  54   14.2927    14.0554    13.7170     5.3920     6.1817     7.0292 
   H  55    6.2856     7.0626     5.3146     5.0066     4.2619     4.3562 
   H  56   11.7657    13.6163    11.2768     4.2619     5.0067     6.3937 
   H  57    8.5621     4.2567     7.5621     6.1816     5.3920     4.5177 
   H  58    7.1602     5.3396     6.1955     7.9079     7.1158     6.6082 
   H  59    7.9656     4.4879     6.9790     7.3273     6.5303     5.8234 
   H  60   14.8932    16.1913    14.4542     7.1158     7.9079     9.0238 
   H  61   14.8904    15.3942    14.3868     6.5304     7.3274     8.3040 
   H  62   11.4760     1.0812    10.4855     8.4208     7.7078     6.3260 
   H  63   10.8547     1.5967     9.8717     8.5231     7.7786     6.5136 
   H  64    0.6200    12.4632     1.0813     9.4372     8.9961     9.8933 
   H  65    0.6200    13.0608     1.5967    10.2306     9.7929    10.6845 
   H  66    5.5140     6.9365     4.5300     7.3769     6.6257     6.5409 
   H  67   13.4595    15.9580    13.0872     6.6257     7.3770     8.7271 
   H  68   12.4631     0.6199    11.4894     9.8620     9.1549     7.7479 
   H  69   13.0608     0.6200    12.0781     9.8441     9.1703     7.6813 
   H  70    1.0812    11.4760     0.6199     9.6209     9.0821     9.7489 
   H  71    1.5967    10.8548     0.6199     8.8508     8.3003     8.9521 
   H  72    2.3716    13.8947     3.1408    12.2392    11.7445    12.4833 
   H  73   10.3875     3.1408     9.4658    10.1297     9.3475     8.3028 
   H  74    2.2901    10.5778     1.4158     7.7135     7.1955     7.9580 
   H  75   13.4475     1.4158    12.4522     9.2534     8.6332     7.0532 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.9351     0.0000 
   H  45    1.7321     0.7970     0.0000 
   H  46    1.6888     2.3121     2.9753     0.0000 
   H  47    2.2063     2.9752     3.6917     0.7971     0.0000 
   H  48    2.9753     2.2063     1.6889     3.4641     4.2611     0.0000 
   H  49    2.3121     1.6888     1.4516     2.6670     3.4641     0.7971 
   H  50    3.3572     4.0920     4.7740     1.7992     1.1541     5.1262 
   H  51    4.7999     3.8654     3.0691     5.8840     6.6547     2.7170 
   H  52    3.8653     4.7998     5.5965     3.3946     2.7169     6.6547 
   H  53    4.0921     3.3572     2.8259     4.3418     5.1263     1.1540 
   H  54    6.2362     5.3074     4.5178     7.1101     7.9028     3.6871 
   H  55    4.9496     5.7093     6.3937     3.4185     2.7467     6.6668 
   H  56    5.7093     4.9496     4.3563     5.8977     6.6669     2.7467 
   H  57    5.3073     6.2361     7.0291     4.4690     3.6870     7.9027 
   H  58    7.3612     8.2551     9.0238     6.1882     5.3995     9.6320 
   H  59    6.6012     7.5188     8.3040     5.5955     4.7985     9.0592 
   H  60    8.2552     7.3612     6.6082     8.8382     9.6320     5.3995 
   H  61    7.5189     6.6013     5.8235     8.2623     9.0593     4.7986 
   H  62    7.0807     7.9767     8.7468     6.8949     6.2290    10.0140 
   H  63    7.2925     8.2108     8.9962     6.9204     6.2062    10.1682 
   H  64   10.2288    10.6848    11.1211     8.5447     8.2245    10.5409 
   H  65   11.0247    11.4816    11.9153     9.3401     9.0129    11.3179 
   H  66    7.2056     8.0164     8.7271     5.7601     5.0418     9.0365 
   H  67    8.0165     7.2057     6.5410     8.2692     9.0366     5.0419 
   H  68    8.4909     9.3739    10.1339     8.3461     7.6793    11.4394 
   H  69    8.3923     9.2445     9.9825     8.4075     7.7869    11.3634 
   H  70   10.1852    10.7498    11.2702     8.5019     8.0602    10.9014 
   H  71    9.3916     9.9638    10.4929     7.7096     7.2634    10.1605 
   H  72   12.8964    13.4252    13.9098    11.2087    10.7949    13.4150 
   H  73    9.0989    10.0330    10.8294     8.4336     7.6584    11.8362 
   H  74    8.3470     8.8731     9.3722     6.6584     6.2747     8.9812 
   H  75    7.7110     8.5131     9.2165     7.9461     7.4032    10.6823 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.3417     0.0000 
   H  51    3.3947     7.6533     0.0000 
   H  52    5.8839     2.8059     8.6603     0.0000 
   H  53    1.7992     5.8543     2.8059     7.6533     0.0000 
   H  54    4.4691     8.8105     1.6200    10.0958     3.2400     0.0000 
   H  55    5.8977     1.6200     9.2465     3.2400     7.3024    10.3525 
   H  56    3.4185     7.3024     3.2400     9.2465     1.6200     2.8059 
   H  57    7.1100     3.2400    10.0958     1.6199     8.8105    11.4662 
   H  58    8.8382     4.5380    12.0430     3.9665    10.3923    13.2973 
   H  59    8.2622     4.1077    11.3578     2.9999     9.8992    12.6801 
   H  60    6.1882    10.3923     3.9665    12.0430     4.5379     2.3716 
   H  61    5.5955     9.8992     3.0000    11.3578     4.1077     1.3800 
   H  62    9.2746     6.1682    11.7169     3.5124    11.0685    13.2495 
   H  63    9.4073     5.9980    12.0147     3.5359    11.1851    13.5136 
   H  64   10.0109     7.1717    13.2200     9.2964    10.5430    13.7421 
   H  65   10.7967     7.9521    13.9896    10.0230    11.2970    14.4840 
   H  66    8.2691     3.9665    11.6144     4.5379     9.6437    12.7208 
   H  67    5.7602     9.6437     4.5380    11.6144     3.9665     3.2380 
   H  68   10.7075     7.5884    13.0665     4.9632    12.5039    14.6183 
   H  69   10.6561     7.8125    12.8470     5.0842    12.4552    14.4225 
   H  70   10.2957     6.9370    13.6150     8.7104    11.0518    14.2879 
   H  71    9.5411     6.1401    12.8766     7.9507    10.3467    13.5861 
   H  72   12.8583     9.6801    16.1071    11.4243    13.4482    16.6520 
   H  73   11.0499     7.1610    13.8895     5.2338    12.7740    15.3283 
   H  74    8.3772     5.1895    11.6952     7.2703     9.1467    12.3854 
   H  75   10.0128     7.6041    11.9822     4.8009    11.8024    13.5787 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    8.6603     0.0000 
   H  57    2.8059    10.3525     0.0000 
   H  58    3.2380    11.8231     2.3716     0.0000 
   H  59    3.1269    11.3920     1.3800     1.0739     0.0000 
   H  60   11.8230     3.2379    13.2973    14.9303    14.4233     0.0000 
   H  61   11.3920     3.1269    12.6801    14.4234    13.8564     1.0739 
   H  62    5.9857    12.6798     3.1809     4.4423     3.5168    15.3344 
   H  63    5.6143    12.7817     2.8367     3.7478     2.8968    15.5357 
   H  64    6.0735    11.1907     8.4781     7.2319     7.9767    14.3040 
   H  65    6.8156    11.9038     9.1477     7.7773     8.5746    14.9897 
   H  66    2.3715    10.9510     3.2380     1.7320     2.4522    14.1440 
   H  67   10.9510     2.3716    12.7208    14.1440    13.7438     1.7320 
   H  68    7.2945    14.1177     4.5010     5.3091     4.5467    16.7351 
   H  69    7.6745    14.0746     4.8694     5.9377     5.1019    16.5901 
   H  70    5.6054    11.8709     7.6923     6.1568     7.0060    15.0557 
   H  71    4.8203    11.2174     6.9821     5.5769     6.3693    14.4212 
   H  72    8.3538    14.0964    10.3247     8.5621     9.5060    17.1921 
   H  73    6.2999    14.3253     3.9752     3.4212     3.1730    17.2357 
   H  74    4.0449    10.0141     6.5029     5.4878     6.1176    13.2210 
   H  75    7.7188    13.4203     4.9806     6.4674     5.5175    15.7991 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   14.5700     0.0000 
   H  63   14.8106     0.7971     0.0000 
   H  64   14.3171    11.4660    10.8734     0.0000 
   H  65   15.0306    12.0821    11.4660     0.7970     0.0000 
   H  66   13.7438     5.9669     5.3418     5.5409     6.1243     0.0000 
   H  67    2.4522    15.0341    15.1485    12.8584    13.5153    13.1982 
   H  68   15.9510     1.4515     1.6888    12.5069    13.0783     6.9661 
   H  69   15.7717     1.6888     2.2064    13.0783    13.6723     7.5482 
   H  70   14.9759    10.5228     9.8793     1.4515     1.6888     4.5582 
   H  71   14.3079     9.8794     9.2598     1.6888     2.2063     3.9183 
   H  72   17.2232    12.9993    12.3081     2.9108     2.2036     7.1123 
   H  73   16.5804     2.9109     2.2036    10.5311    11.0073     5.1429 
   H  74   13.1034     9.5555     9.0028     2.0285     2.7806     3.7566 
   H  75   14.9427     2.0285     2.7806    13.4112    14.0482     7.9556 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68   16.4676     0.0000 
   H  69   16.4046     0.7971     0.0000 
   H  70   13.6985    11.4660    12.0821     0.0000 
   H  71   13.1036    10.8734    11.4660     0.7970     0.0000 
   H  72   15.7182    13.8175    14.4843     2.7513     3.5450     0.0000 
   H  73   16.6946     2.7513     3.5451     9.3356     8.8475    11.4660 
   H  74   11.9167    10.6642    11.1966     1.9203     1.2046     4.5539 
   H  75   15.7153     1.9203     1.2045    12.5134    11.8523    15.0174 

              H  73      H  74      H  75
              ---------------------------------
   H  73    0.0000 
   H  74    8.8821     0.0000 
   H  75    4.5539    11.4660     0.0000 



ATOMIC CHARGES
   S   1    0.0819164664
   S   2    0.0819164664
   O   3   -0.4919626526
   O   4   -0.4919626526
   O   5   -0.2538781249
   O   6   -0.2538781249
   O   7   -0.3933202560
   O   8   -0.3933202560
   O   9   -0.1473201359
   O  10   -0.1473201359
   O  11   -0.1473201359
   O  12   -0.1473201359
   N  13   -0.2466402576
   N  14   -0.2466402576
   N  15   -0.0994143879
   N  16   -0.0994143879
   C  17   -0.0469083416
   C  18   -0.0185255411
   C  19   -0.0185255411
   C  20    0.0895841782
   C  21    0.0895841782
   C  22    0.1205413979
   C  23    0.1205413979
   C  24   -0.0191327222
   C  25   -0.0191327222
   C  26   -0.0191327222
   C  27   -0.0191327222
   C  28    0.0649288271
   C  29    0.0649288271
   C  30   -0.0434443589
   C  31   -0.0434443589
   C  32   -0.0434443589
   C  33   -0.0434443589
   C  34    0.3081183488
   C  35    0.3081183488
   C  36    0.1156049294
   C  37    0.1156049294
   C  38    0.0659352088
   C  39    0.0659352088
   H  40    0.0267379457
   H  41    0.0267379457
   H  42    0.0297905028
   H  43    0.0297905028
   H  44    0.0297905028
   H  45    0.0297905028
   H  46    0.0696305298
   H  47    0.0696305298
   H  48    0.0696305298
   H  49    0.0696305298
   H  50    0.0654213942
   H  51    0.0654213942
   H  52    0.0654213942
   H  53    0.0654213942
   H  54    0.0627104648
   H  55    0.0627104648
   H  56    0.0627104648
   H  57    0.0627104648
   H  58    0.2884198143
   H  59    0.2884198143
   H  60    0.2884198143
   H  61    0.2884198143
   H  62    0.0548294875
   H  63    0.0548294875
   H  64    0.0548294875
   H  65    0.0548294875
   H  66    0.3632950627
   H  67    0.3632950627
   H  68    0.0573965424
   H  69    0.0573965424
   H  70    0.0573965424
   H  71    0.0573965424
   H  72    0.2444677561
   H  73    0.2444677561
   H  74    0.2094622323
   H  75    0.2094622323


BOND ANGLES
   5    1    9   O3  So2   O2     90.000
   5    1   10   O3  So2   O2     90.003
   5    1   37   O3  So2   C3    179.974
   9    1   10   O2  So2   O2    179.974
   9    1   37   O2  So2   C3     89.997
  10    1   37   O2  So2   C3     90.000
   6    2   11   O3  So2   O2     90.000
   6    2   12   O3  So2   O2     90.000
   6    2   36   O3  So2   C3    179.974
  11    2   12   O2  So2   O2    179.974
  11    2   36   O2  So2   C3     90.000
  12    2   36   O2  So2   C3     90.000
  20    3   23   C3   O3  Car    120.001
  21    4   22   C3   O3  Car    120.001
   1    5   72  So2   O3   HO    120.000
   2    6   73  So2   O3   HO    120.002
  39    7   74   C3   O3   HO    120.002
  38    8   75   C3   O3   HO    120.000
  35   13   58   C2  Npl   HC    120.002
  35   13   59   C2  Npl   HC    119.997
  58   13   59   HC  Npl   HC    120.001
  34   14   60   C2  Npl   HC    120.001
  34   14   61   C2  Npl   HC    120.002
  60   14   61   HC  Npl   HC    119.997
  35   15   66   C2   N2   HC    119.998
  34   16   67   C2   N2   HC    120.001
  18   17   19   C3   C3   C3    120.001
  18   17   40   C3   C3   HC    159.996
  18   17   41   C3   C3   HC     79.997
  19   17   40   C3   C3   HC     80.004
  19   17   41   C3   C3   HC    160.002
  40   17   41   HC   C3   HC     79.999
  17   18   20   C3   C3   C3    119.998
  17   18   42   C3   C3   HC    160.004
  17   18   43   C3   C3   HC     80.004
  20   18   42   C3   C3   HC     79.998
  20   18   43   C3   C3   HC    159.998
  42   18   43   HC   C3   HC     80.000
  17   19   21   C3   C3   C3    120.001
  17   19   44   C3   C3   HC     79.995
  17   19   45   C3   C3   HC    159.993
  21   19   44   C3   C3   HC    160.004
  21   19   45   C3   C3   HC     80.006
  44   19   45   HC   C3   HC     79.998
   3   20   18   O3   C3   C3    119.998
   3   20   46   O3   C3   HC    160.004
   3   20   47   O3   C3   HC     79.995
  18   20   46   C3   C3   HC     79.998
  18   20   47   C3   C3   HC    160.007
  46   20   47   HC   C3   HC     80.009
   4   21   19   O3   C3   C3    120.001
   4   21   48   O3   C3   HC     80.004
   4   21   49   O3   C3   HC    160.002
  19   21   48   C3   C3   HC    159.996
  19   21   49   C3   C3   HC     79.997
  48   21   49   HC   C3   HC     79.999
   4   22   25   O3  Car  Car    120.001
   4   22   27   O3  Car  Car    120.001
  25   22   27  Car  Car  Car    119.999
   3   23   24   O3  Car  Car    119.999
   3   23   26   O3  Car  Car    120.001
  24   23   26  Car  Car  Car    120.001
  23   24   30  Car  Car  Car    119.999
  23   24   50  Car  Car   HC    120.001
  30   24   50  Car  Car   HC    120.001
  22   25   31  Car  Car  Car    120.001
  22   25   51  Car  Car   HC    120.002
  31   25   51  Car  Car   HC    119.997
  23   26   32  Car  Car  Car    120.001
  23   26   52  Car  Car   HC    120.002
  32   26   52  Car  Car   HC    119.998
  22   27   33  Car  Car  Car    120.001
  22   27   53  Car  Car   HC    119.998
  33   27   53  Car  Car   HC    120.002
  30   28   32  Car  Car  Car    120.001
  30   28   35  Car  Car   C2    119.998
  32   28   35  Car  Car   C2    120.001
  31   29   33  Car  Car  Car    119.999
  31   29   34  Car  Car   C2    120.001
  33   29   34  Car  Car   C2    120.001
  24   30   28  Car  Car  Car    120.001
  24   30   55  Car  Car   HC    120.002
  28   30   55  Car  Car   HC    119.997
  25   31   29  Car  Car  Car    120.001
  25   31   54  Car  Car   HC    119.997
  29   31   54  Car  Car   HC    120.002
  26   32   28  Car  Car  Car    119.999
  26   32   57  Car  Car   HC    120.001
  28   32   57  Car  Car   HC    120.001
  27   33   29  Car  Car  Car    120.001
  27   33   56  Car  Car   HC    120.002
  29   33   56  Car  Car   HC    119.998
  14   34   16  Npl   C2   N2    119.999
  14   34   29  Npl   C2  Car    120.001
  16   34   29   N2   C2  Car    120.001
  13   35   15  Npl   C2   N2    120.001
  13   35   28  Npl   C2  Car    119.998
  15   35   28   N2   C2  Car    120.001
   2   36   38  So2   C3   C3    119.999
   2   36   62  So2   C3   HC    160.003
   2   36   63  So2   C3   HC     80.006
  38   36   62   C3   C3   HC     79.999
  38   36   63   C3   C3   HC    159.996
  62   36   63   HC   C3   HC     79.997
   1   37   39  So2   C3   C3    119.999
   1   37   64  So2   C3   HC    159.996
   1   37   65  So2   C3   HC     80.006
  39   37   64   C3   C3   HC     80.006
  39   37   65   C3   C3   HC    159.996
  64   37   65   HC   C3   HC     79.990
   8   38   36   O3   C3   C3    120.001
   8   38   68   O3   C3   HC    159.999
   8   38   69   O3   C3   HC     79.990
  36   38   68   C3   C3   HC     80.000
  36   38   69   C3   C3   HC    160.009
  68   38   69   HC   C3   HC     80.009
   7   39   37   O3   C3   C3    119.999
   7   39   70   O3   C3   HC    160.002
   7   39   71   O3   C3   HC     80.000
  37   39   70   C3   C3   HC     80.000
  37   39   71   C3   C3   HC    160.002
  70   39   71   HC   C3   HC     80.002


TORSION ANGLES
   9    1    5   72      0.026
  10    1    5   72    179.974
  37    1    5   72      0.026
   5    1   37   39    179.974
   5    1   37   64      0.026
   5    1   37   65      0.026
   9    1   37   39    179.974
   9    1   37   64      0.026
   9    1   37   65      0.026
  10    1   37   39      0.026
  10    1   37   64    179.974
  10    1   37   65    179.974
  11    2    6   73      0.026
  12    2    6   73    179.974
  36    2    6   73      0.026
   6    2   36   38    179.974
   6    2   36   62      0.026
   6    2   36   63      0.026
  11    2   36   38    179.974
  11    2   36   62      0.026
  11    2   36   63      0.026
  12    2   36   38      0.026
  12    2   36   62    179.974
  12    2   36   63    179.974
  23    3   20   18    179.974
  23    3   20   46      0.026
  23    3   20   47      0.026
  20    3   23   24      0.026
  20    3   23   26    179.974
  22    4   21   19    179.974
  22    4   21   48      0.026
  22    4   21   49      0.026
  21    4   22   25    179.974
  21    4   22   27      0.026
  74    7   39   37    179.974
  74    7   39   70      0.026
  74    7   39   71      0.026
  75    8   38   36    179.974
  75    8   38   68      0.026
  75    8   38   69      0.026
  58   13   35   15      0.026
  58   13   35   28    179.974
  59   13   35   15    179.974
  59   13   35   28      0.026
  60   14   34   16      0.026
  60   14   34   29    179.974
  61   14   34   16    179.974
  61   14   34   29      0.026
  66   15   35   13      0.026
  66   15   35   28    179.974
  67   16   34   14      0.026
  67   16   34   29    179.974
  19   17   18   20    179.974
  19   17   18   42      0.026
  19   17   18   43      0.026
  40   17   18   20      0.026
  40   17   18   42    179.974
  40   17   18   43    179.974
  41   17   18   20      0.026
  41   17   18   42    179.974
  41   17   18   43    179.974
  18   17   19   21    179.974
  18   17   19   44      0.026
  18   17   19   45      0.026
  40   17   19   21      0.026
  40   17   19   44    179.974
  40   17   19   45    179.974
  41   17   19   21      0.026
  41   17   19   44    179.974
  41   17   19   45    179.974
  17   18   20    3    179.974
  17   18   20   46      0.026
  17   18   20   47      0.026
  42   18   20    3      0.026
  42   18   20   46    179.974
  42   18   20   47    179.974
  43   18   20    3      0.026
  43   18   20   46    179.974
  43   18   20   47    179.974
  17   19   21    4    179.974
  17   19   21   48      0.026
  17   19   21   49      0.026
  44   19   21    4      0.026
  44   19   21   48    179.974
  44   19   21   49    179.974
  45   19   21    4      0.026
  45   19   21   48    179.974
  45   19   21   49    179.974
   4   22   25   31    179.974
   4   22   25   51      0.026
  27   22   25   31      0.026
  27   22   25   51    179.974
   4   22   27   33    179.974
   4   22   27   53      0.026
  25   22   27   33      0.026
  25   22   27   53    179.974
   3   23   24   30    179.974
   3   23   24   50      0.026
  26   23   24   30      0.026
  26   23   24   50    179.974
   3   23   26   32    179.974
   3   23   26   52      0.026
  24   23   26   32      0.026
  24   23   26   52    179.974
  23   24   30   28      0.026
  23   24   30   55    179.974
  50   24   30   28    179.974
  50   24   30   55      0.026
  22   25   31   29      0.026
  22   25   31   54    179.974
  51   25   31   29    179.974
  51   25   31   54      0.026
  23   26   32   28      0.026
  23   26   32   57    179.974
  52   26   32   28    179.974
  52   26   32   57      0.026
  22   27   33   29      0.026
  22   27   33   56    179.974
  53   27   33   29    179.974
  53   27   33   56      0.026
  32   28   30   24      0.026
  32   28   30   55    179.974
  35   28   30   24    179.974
  35   28   30   55      0.026
  30   28   32   26      0.026
  30   28   32   57    179.974
  35   28   32   26    179.974
  35   28   32   57      0.026
  30   28   35   13    179.974
  30   28   35   15      0.026
  32   28   35   13      0.026
  32   28   35   15    179.974
  33   29   31   25      0.026
  33   29   31   54    179.974
  34   29   31   25    179.974
  34   29   31   54      0.026
  31   29   33   27      0.026
  31   29   33   56    179.974
  34   29   33   27    179.974
  34   29   33   56      0.026
  31   29   34   14      0.026
  31   29   34   16    179.974
  33   29   34   14    179.974
  33   29   34   16      0.026
   2   36   38    8    179.974
   2   36   38   68      0.026
   2   36   38   69      0.026
  62   36   38    8      0.026
  62   36   38   68    179.974
  62   36   38   69    179.974
  63   36   38    8      0.026
  63   36   38   68    179.974
  63   36   38   69    179.974
   1   37   39    7    179.974
   1   37   39   70      0.026
   1   37   39   71      0.026
  64   37   39    7      0.026
  64   37   39   70    179.974
  64   37   39   71    179.974
  65   37   39    7      0.026
  65   37   39   70    179.974
  65   37   39   71    179.974