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Neurodye RH 421
Neurodye RH 421 ID: API-28646
CAS:107610-19-5
Supplier:APIchem

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SMILES:S(=O)(=O)([O-])CCCC[n+]1ccc(cc1)/C=C/C=C/c1ccc(N(CCCCC)CCCCC)cc1	ChemMol.com
FORMULA: C29H42N2O3S
MASS: 498.7204
EXACT MASS: 498.2916142
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4142     2.0000     0.0000 
   N   5   13.4536    14.4222    13.7451    13.2315     0.0000 
   N   6    4.3589     5.2915     4.8440     4.0664     9.1651     0.0000 
   C   7   14.1775    15.1328    14.5142    13.9047     1.0001     9.8489 
   C   8   13.7477    14.7309    13.9713    13.5943     1.0000     9.5394 
   C   9   14.7309    15.7162    14.9398    14.5878     1.7320    10.5357 
   C  10   15.1328    16.0935    15.4487    14.8775     1.7321    10.8167 
   C  11   15.0997    16.0935    15.2468    15.0179     2.6457    11.0000 
   C  12   15.8745    16.8226    16.2294    15.5759     2.6458    11.5326 
   C  13   12.4900    13.4536    12.8034    12.2504     1.0000     8.1853 
   C  14   16.0935    17.0880    16.2316    16.0167     3.4641    12.0000 
   C  15   16.8226    17.7764    17.1579    16.5411     3.4641    12.4900 
   C  16   11.7898    12.7672    12.0497    11.6105     1.7320     7.5498 
   C  17   12.2882    13.2288    12.6752    11.9725     1.7321     7.9373 
   C  18    2.6457     3.6055     3.1196     2.5036    10.8167     1.7321 
   C  19   16.5227    17.5214    16.6052    16.5005     4.3589    12.5300 
   C  20   17.5784    18.5203    17.9478    17.2591     4.3589    13.2287 
   C  21    1.7320     2.6457     2.3942     1.5060    11.7898     2.6458 
   C  22    3.4641     4.3589     4.0576     3.0880    10.1489     1.0000 
   C  23   10.8167    11.7898    11.0994    10.6209     2.6457     6.5574 
   C  24   11.3578    12.2882    11.7754    11.0155     2.6458     7.0000 
   C  25   10.5830    11.5326    10.9512    10.2991     3.0000     6.2450 
   C  26    1.0000     2.0000     1.4142     1.4142    12.4900     3.4641 
   C  27    9.6437    10.5830    10.0463     9.3312     4.0000     5.2915 
   C  28    4.5826     5.5678     4.8715     4.5020     8.8882     1.0001 
   C  29    5.1962     6.0828     5.7616     4.7753     8.5440     1.0000 
   C  30    6.2450     7.2111     6.5928     6.0445     7.2111     2.0000 
   C  31    5.5678     6.5574     5.8079     5.5016     7.9373     1.7321 
   C  32    6.0828     7.0000     6.5724     5.7275     7.5498     1.7320 
   C  33    8.8882     9.8489     9.2302     8.6489     4.5826     4.5826 
   C  34    7.2111     8.1854     7.5143     7.0382     6.2450     3.0000 
   C  35    7.9373     8.8882     8.3184     7.6684     5.5678     3.6055 
   H  36   13.7521    14.7423    13.9318    13.6435     1.5968     9.6111 
   H  37   13.1359    14.1204    13.3538    12.9915     1.0813     8.9413 
   H  38   13.6927    14.6399    14.0561    13.3943     1.0813     9.3497 
   H  39   14.4769    15.4206    14.8479    14.1668     1.5968    10.1293 
   H  40   15.6347    16.6015    15.9273    15.4015     2.1829    11.3365 
   H  41   14.8652    15.8354    15.1464    14.6470     1.4155    10.5806 
   H  42   14.7456    15.7232    14.9950    14.5608     1.4155    10.4967 
   H  43   15.3422    16.3263    15.5564    15.1908     2.1828    11.1349 
   H  44   15.1493    16.1467    15.2559    15.1082     3.1512    11.1245 
   H  45   14.4973    15.4921    14.6360    14.4268     2.4059    10.4196 
   H  46   15.3984    16.3384    15.7774    15.0763     2.4059    11.0470 
   H  47   16.1852    17.1224    16.5703    15.8540     3.1513    11.8315 
   H  48   17.3154    18.2754    17.6293    17.0545     3.8917    12.9961 
   H  49   16.5406    17.5036    16.8453    16.2918     3.1021    12.2299 
   H  50   16.0640    17.0540    16.2400    15.9489     3.1021    11.9080 
   H  51   16.6962    17.6898    16.8419    16.6095     3.8917    12.5844 
   H  52   11.9885    12.9748    12.2003    11.8576     1.8396     7.8169 
   H  53   12.7736    13.7035    13.1871    12.4270     1.8397     8.4157 
   H  54    3.1512     4.1347     3.4983     3.1020    10.3078     1.4156 
   H  55    2.4059     3.4019     2.7017     2.5055    11.0823     2.1829 
   H  56   17.0774    18.0752    17.1753    17.0378     4.6403    13.0488 
   H  57   16.8132    17.8130    16.8625    16.8234     4.9340    12.8866 
   H  58   15.9728    16.9722    16.0388    15.9693     4.1517    12.0208 
   H  59   17.1879    18.1205    17.5832    16.8428     4.1517    12.8315 
   H  60   18.0589    18.9933    18.4478    17.7180     4.9340    13.7034 
   H  61   17.9818    18.9319    18.3262    17.6873     4.6403    13.6427 
   H  62    1.4156     2.1997     2.2716     0.9207    12.3159     3.1512 
   H  63    2.1829     2.9967     2.9527     1.6769    11.5644     2.4059 
   H  64    3.1022     3.9317     3.8094     2.5952    10.6912     1.5967 
   H  65    3.8917     4.7287     4.5641     3.3853     9.9557     1.0812 
   H  66   10.3964    11.3783    10.6399    10.2451     3.1407     6.1987 
   H  67   11.2927    12.2027    11.7584    10.8991     3.1408     6.9386 
   H  68    1.5967     2.5913     1.7679     1.9934    11.9946     3.1022 
   H  69    1.0812     1.9884     0.9736     1.8413    12.7750     3.8918 
   H  70    4.2029     5.2004     4.3957     4.2434     9.3512     1.4158 
   H  71    5.2330     6.0634     5.8868     4.7026     8.8161     1.4157 
   H  72    9.5669    10.4836    10.0263     9.1936     4.3433     5.2100 
   H  73    5.8193     6.8179     5.9601     5.8486     7.8437     2.2901 
   H  74    6.6018     7.4970     7.1312     6.1899     7.1975     2.2900 
   H  75    9.0479    10.0242     9.3267     8.8737     4.4186     4.8212 
   H  76    7.4070     8.3955     7.6325     7.3126     6.1257     3.3533 
   H  77    7.8437     8.7695     8.2942     7.5003     5.8193     3.4849 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7321     0.0000 
   C  11    3.0000     1.7320     1.0000     2.6458     0.0000 
   C  12    1.7320     3.0000     2.6458     1.0000     3.4641     0.0000 
   C  13    1.7321     1.7320     2.6457     2.6458     3.4641     3.4641 
   C  14    3.6056     2.6457     1.7320     3.0000     1.0000     3.6055 
   C  15    2.6457     3.6056     3.0000     1.7320     3.6055     1.0000 
   C  16    2.6458     2.0000     3.0000     3.4641     3.6055     4.3589 
   C  17    2.0000     2.6458     3.4641     3.0000     4.3589     3.6055 
   C  18   11.5326    11.1355    12.1244    12.4900    12.5300    13.2288 
   C  19    4.5827     3.4641     2.6458     4.0001     1.7321     4.5826 
   C  20    3.4641     4.5826     4.0000     2.6457     4.5826     1.7320 
   C  21   12.4900    12.1244    13.1149    13.4536    13.5278    14.1775 
   C  22   10.8167    10.5357    11.5326    11.7898    12.0000    12.4900 
   C  23    3.4641     3.0000     4.0000     4.3589     4.5826     5.1962 
   C  24    3.0000     3.4641     4.3589     4.0000     5.1962     4.5826 
   C  25    3.6056     3.6055     4.5826     4.5826     5.2915     5.2915 
   C  26   13.2288    12.7672    13.7477    14.1775    14.1067    14.9332 
   C  27    4.5826     4.5826     5.5678     5.5678     6.2450     6.2450 
   C  28    9.6437     9.1652    10.1489    10.5830    10.5357    11.3578 
   C  29    9.1652     9.0000    10.0000    10.1489    10.5357    10.8167 
   C  30    7.9373     7.5498     8.5440     8.8882     9.0000     9.6437 
   C  31    8.7178     8.1854     9.1652     9.6437     9.5394    10.4403 
   C  32    8.1854     8.0000     9.0000     9.1652     9.5394     9.8489 
   C  33    5.2915     5.0000     6.0000     6.2450     6.5574     7.0000 
   C  34    7.0000     6.5574     7.5498     7.9373     8.0000     8.7178 
   C  35    6.2450     6.0000     7.0000     7.2111     7.5498     7.9373 
   H  36    2.3452     0.6200     1.0812     2.5069     1.4155     3.4977 
   H  37    2.0296     0.6200     1.5967     2.5069     2.1828     3.4978 
   H  38    0.6200     2.0295     2.5068     1.5967     3.4977     2.1829 
   H  39    0.6199     2.3451     2.5068     1.0812     3.4977     1.4155 
   H  40    1.5967     2.1943     1.6278     0.6200     2.3874     1.0813 
   H  41    1.0812     1.4332     1.1267     0.6200     2.0783     1.5968 
   H  42    1.4332     1.0812     0.6200     1.1267     1.5968     2.0783 
   H  43    2.1943     1.5967     0.6200     1.6278     1.0813     2.3874 
   H  44    3.5889     2.1829     1.5968     3.2657     0.6200     4.0761 
   H  45    2.9562     1.4156     1.0813     2.8114     0.6200     3.7221 
   H  46    1.4155     2.9561     2.8113     1.0812     3.7220     0.6200 
   H  47    2.1829     3.5889     3.2657     1.5968     4.0761     0.6200 
   H  48    3.1512     3.8981     3.1671     2.1828     3.6166     1.5967 
   H  49    2.4059     3.1102     2.4267     1.4155     2.9898     1.0812 
   H  50    3.1102     2.4059     1.4155     2.4267     1.0812     2.9899 
   H  51    3.8982     3.1512     2.1829     3.1671     1.5967     3.6167 
   H  52    2.8292     1.7732     2.7431     3.5192     3.2069     4.4726 
   H  53    1.7732     2.8292     3.5192     2.7431     4.4726     3.2069 
   H  54   11.0470    10.5973    11.5817    11.9946    11.9661    12.7537 
   H  55   11.8315    11.3520    12.3322    12.7750    12.6939    13.5412 
   H  56    4.7391     3.8121     2.9083     4.0478     2.1114     4.5068 
   H  57    5.1928     4.0130     3.2380     4.6201     2.2901     5.1928 
   H  58    4.5068     3.1995     2.5121     4.0479     1.5201     4.7391 
   H  59    3.1995     4.5067     4.0478     2.5121     4.7390     1.5200 
   H  60    4.0130     5.1927     4.6200     3.2379     5.1927     2.2900 
   H  61    3.8121     4.7390     4.0477     2.9083     4.5067     2.1114 
   H  62   12.9961    12.6741    13.6674    13.9665    14.0978    14.6724 
   H  63   12.2299    11.9451    12.9410    13.2043    13.3947    13.8992 
   H  64   11.3366    11.1019    12.1003    12.3160    12.5844    12.9961 
   H  65   10.5807    10.3954    11.3952    11.5644    11.9080    12.2299 
   H  66    4.0130     3.3533     4.3433     4.8708     4.8212     5.7415 
   H  67    3.3533     4.0130     4.8708     4.3433     5.7415     4.8212 
   H  68   12.7537    12.2442    13.2195    13.6927    13.5575    14.4663 
   H  69   13.5413    13.0096    13.9809    14.4769    14.3009    15.2560 
   H  70   10.1334     9.5825    10.5567    11.0592    10.9007    11.8552 
   H  71    9.3864     9.3255    10.3240    10.3790    10.9007    11.0048 
   H  72    4.8212     5.0104     5.9770     5.8193     6.7056     6.4222 
   H  73    8.6686     8.0178     8.9813     9.5669     9.2965    10.3993 
   H  74    7.7823     7.7087     8.7066     8.7718     9.2965     9.4183 
   H  75    5.2100     4.7206     5.7153     6.1257     6.1987     6.9386 
   H  76    6.9387     6.3470     7.3256     7.8438     7.7087     8.6686 
   H  77    6.4222     6.3328     7.3297     7.4071     7.9350     8.0774 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    4.3589     3.4641     0.0000 
   C  16    1.0000     4.5826     5.1962     0.0000 
   C  17    1.0001     5.1962     4.5826     1.7321     0.0000 
   C  18    9.8489    13.5278    14.1775     9.1652     9.6437     0.0000 
   C  19    5.1962     1.0001     4.3590     5.2915     6.0828    14.0000 
   C  20    5.1962     4.3589     1.0000     6.0828     5.2915    14.9332 
   C  21   10.8167    14.5258    15.1328    10.1489    10.5830     1.0000 
   C  22    9.1651    13.0000    13.4536     8.5440     8.8882     1.0001 
   C  23    1.7320     5.5678     6.0828     1.0000     2.0000     8.1854 
   C  24    1.7321     6.0828     5.5678     2.0000     1.0000     8.7178 
   C  25    2.0000     6.2450     6.2450     1.7320     1.7321     7.9373 
   C  26   11.5326    15.0997    15.8745    10.8167    11.3578     1.7320 
   C  27    3.0000     7.2111     7.2111     2.6457     2.6458     7.0000 
   C  28    7.9373    11.5326    12.2882     7.2111     7.8103     2.0000 
   C  29    7.5498    11.5326    11.7898     7.0000     7.2111     2.6458 
   C  30    6.2450    10.0000    10.5830     5.5678     6.0828     3.6056 
   C  31    7.0000    10.5357    11.3578     6.2450     6.9283     3.0000 
   C  32    6.5574    10.5357    10.8167     6.0000     6.2450     3.4641 
   C  33    3.6055     7.5498     7.9373     3.0000     3.4641     6.2450 
   C  34    5.2915     9.0000     9.6437     4.5826     5.1962     4.5826 
   C  35    4.5826     8.5440     8.8882     4.0000     4.3589     5.2915 
   H  36    2.1829     2.4059     4.0024     2.1944     3.1513    11.1642 
   H  37    1.4156     3.1512     4.1713     1.4332     2.4060    10.5277 
   H  38    1.4156     4.1712     3.1512     2.4059     1.4332    11.0470 
   H  39    2.1829     4.0023     2.4059     3.1512     2.1943    11.8315 
   H  40    3.1512     2.5563     1.4156     3.8917     3.5889    12.9961 
   H  41    2.4059     2.5563     2.1829     3.1021     2.9561    12.2299 
   H  42    2.4059     2.1829     2.5563     2.9561     3.1021    12.1209 
   H  43    3.1512     1.4156     2.5563     3.5889     3.8917    12.7319 
   H  44    3.8917     1.0812     4.1713     3.8982     4.8282    12.6103 
   H  45    3.1022     1.5967     4.0024     3.1102     4.0507    11.9353 
   H  46    3.1022     4.0023     1.5967     4.0507     3.1102    12.7537 
   H  47    3.8918     4.1713     1.0812     4.8282     3.8982    13.5413 
   H  48    4.8281     3.3038     0.6200     5.6148     5.1245    14.6724 
   H  49    4.0506     2.8555     0.6200     4.8210     4.3997    13.8992 
   H  50    4.0506     0.6199     2.8556     4.3997     4.8211    13.4735 
   H  51    4.8281     0.6200     3.3039     5.1245     5.6148    14.1238 
   H  52    1.4157     4.2029     5.2330     0.6200     2.2901     9.3864 
   H  53    1.4158     5.2330     4.2029     2.2901     0.6200    10.1334 
   H  54    9.3497    12.9623    13.6927     8.6390     9.1852     0.6200 
   H  55   10.1293    13.6876    14.4769     9.4041     9.9776     0.6199 
   H  56    5.5322     1.1766     4.1518     5.7166     6.3723    14.5402 
   H  57    5.7415     1.6200     4.9340     5.7745     6.6487    14.3201 
   H  58    4.9156     1.1767     4.6403     4.9081     5.8450    13.4667 
   H  59    4.9156     4.6402     1.1766     5.8449     4.9081    14.5456 
   H  60    5.7415     4.9339     1.6199     6.6486     5.7744    15.4157 
   H  61    5.5322     4.1517     1.1766     6.3723     5.7166    15.3361 
   H  62   11.3365    15.0968    15.6347    10.6912    11.0710     1.5967 
   H  63   10.5806    14.3946    14.8652     9.9557    10.2957     1.0812 
   H  64    9.7024    13.5843    13.9665     9.1061     9.3908     1.0813 
   H  65    8.9627    12.9067    13.2043     8.3962     8.6245     1.5968 
   H  66    2.2900     5.8193     6.6018     1.4158     2.6200     7.7823 
   H  67    2.2901     6.6018     5.8193     2.6200     1.4158     8.6686 
   H  68   11.0470    14.5479    15.3984    10.3078    10.9081     1.4155 
   H  69   11.8315    15.2883    16.1852    11.0824    11.7019     2.1829 
   H  70    8.4157    11.8930    12.7736     7.6540     8.3334     1.7732 
   H  71    7.8169    11.8930    11.9885     7.3297     7.4071     2.8292 
   H  72    3.3533     7.6540     7.4070     3.1408     2.8292     6.9387 
   H  73    6.9386    10.2861    11.2927     6.1257     6.9559     3.3533 
   H  74    6.1987    10.2861    10.3964     5.7153     5.8142     4.0130 
   H  75    3.4849     7.1975     7.8437     2.7431     3.5192     6.4222 
   H  76    5.2100     8.7066     9.5669     4.4187     5.2331     4.8212 
   H  77    4.8212     8.9210     9.0479     4.3433     4.4727     5.2100 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.1962     0.0000 
   C  21   15.0000    15.8745     0.0000 
   C  22   13.5278    14.1774     1.7321     0.0000 
   C  23    6.2450     6.9282     9.1652     7.5498     0.0000 
   C  24    6.9283     6.2450     9.6437     7.9373     1.7321     0.0000 
   C  25    7.0000     7.0000     8.8882     7.2111     1.0000     1.0001 
   C  26   15.5242    16.6433     1.0000     2.6458     9.8489    10.4403 
   C  27    7.9373     7.9373     7.9373     6.2450     1.7320     1.7321 
   C  28   12.0000    13.0767     3.0000     1.7321     6.2450     6.9283 
   C  29   12.1244    12.4900     3.4641     1.7320     6.0000     6.2450 
   C  30   10.5357    11.3578     4.5826     3.0000     4.5826     5.1962 
   C  31   11.0000    12.1655     4.0000     2.6458     5.2915     6.0828 
   C  32   11.1355    11.5326     4.3589     2.6457     5.0000     5.2915 
   C  33    8.1854     8.7178     7.2111     5.5678     2.0000     2.6458 
   C  34    9.5394    10.4403     5.5678     4.0000     3.6055     4.3589 
   C  35    9.1652     9.6437     6.2450     4.5826     3.0000     3.4641 
   H  36    3.1021     4.9969    12.1595    10.6108     3.1671     3.8918 
   H  37    3.8917     5.1332    11.5181     9.9389     2.4267     3.1022 
   H  38    5.1332     3.8917    11.9946    10.3078     3.1022     2.4267 
   H  39    4.9969     3.1021    12.7750    11.0823     3.8917     3.1671 
   H  40    3.5476     2.4059    13.9665    12.3159     4.8281     4.5875 
   H  41    3.5476     3.1512    13.2043    11.5644     4.0506     3.9399 
   H  42    3.1513     3.5475    13.1034    11.4876     3.9399     4.0506 
   H  43    2.4060     3.5475    13.7210    12.1306     4.5875     4.8281 
   H  44    1.4155     5.1331    13.6101    12.1231     4.8385     5.6149 
   H  45    2.1829     4.9969    12.9339    11.4194     4.0630     4.8211 
   H  46    4.9969     2.1829    13.6927    11.9946     4.8211     4.0630 
   H  47    5.1332     1.4155    14.4769    12.7750     5.6149     4.8385 
   H  48    4.1189     1.0813    15.6347    13.9665     6.5338     6.1176 
   H  49    3.7689     1.5968    14.8652    13.2043     5.7469     5.3983 
   H  50    1.5968     3.7689    14.4678    12.9067     5.3983     5.7470 
   H  51    1.0813     4.1189    15.1211    13.5843     6.1177     6.5339 
   H  52    4.8399     6.1647    10.3790     8.8161     1.4158     2.6200 
   H  53    6.1648     4.8399    11.0592     9.3512     2.6200     1.4158 
   H  54   13.4191    14.4663     1.5967     1.0813     7.6679     8.2784 
   H  55   14.1209    15.2560     1.0812     1.5968     8.4393     9.0740 
   H  56    0.6200     4.9156    15.5400    14.0479     6.6898     7.2581 
   H  57    0.6200     5.7415    15.3194    13.8811     6.7056     7.4716 
   H  58    0.6200     5.5323    14.4664    13.0163     5.8323     6.6400 
   H  59    5.5323     0.6200    15.4758    13.7685     6.6400     5.8323 
   H  60    5.7415     0.6200    16.3482    14.6425     7.4716     6.7055 
   H  61    4.9156     0.6200    16.2871    14.6012     7.2581     6.6898 
   H  62   15.5840    16.3603     0.6200     2.1829     9.7024    10.1194 
   H  63   14.9048    15.5823     0.6200     1.4155     8.9627     9.3390 
   H  64   14.1238    14.6724     1.4156     0.6200     8.1090     8.4274 
   H  65   13.4735    13.8992     2.1829     0.6199     7.3967     7.6548 
   H  66    6.4222     7.4716     8.7718     7.1975     0.6200     2.2901 
   H  67    7.4716     6.4222     9.5669     7.8437     2.2901     0.6200 
   H  68   14.9563    16.1832     1.0812     2.4059     9.3497    10.0076 
   H  69   15.6774    16.9743     1.5968     3.1513    10.1293    10.8037 
   H  70   12.3217    13.5796     2.7431     1.8397     6.7056     7.4716 
   H  71   12.5174    12.6532     3.5192     1.8396     6.3328     6.4222 
   H  72    8.4158     8.0774     7.8438     6.1257     2.2901     1.8397 
   H  73   10.7035    12.1303     4.3433     3.1408     5.2100     6.1648 
   H  74   10.9281    11.0835     4.8708     3.1407     4.7206     4.8399 
   H  75    7.7823     8.6686     7.4071     5.8193     1.7732     2.8292 
   H  76    9.1959    10.3993     5.8193     4.3433     3.4849     4.4727 
   H  77    9.5825     9.7593     6.1257     4.4186     3.3533     3.5192 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    9.6437     0.0000 
   C  27    1.0000     8.7178     0.0000 
   C  28    6.0828     3.6055     5.1962     0.0000 
   C  29    5.5678     4.3589     4.5826     1.7321     0.0000 
   C  30    4.3589     5.2915     3.4641     1.7321     1.7320     0.0000 
   C  31    5.1962     4.5826     4.3589     1.0000     2.0000     1.0001 
   C  32    4.5826     5.1962     3.6055     2.0000     1.0000     1.0000 
   C  33    1.7320     7.9373     1.0000     4.3589     4.0000     2.6457 
   C  34    3.4641     6.2450     2.6457     2.6458     2.6457     1.0000 
   C  35    2.6457     7.0000     1.7320     3.4641     3.0000     1.7320 
   H  36    3.8982    12.7634     4.8385     9.1765     9.1281     7.6120 
   H  37    3.1102    12.1539     4.0630     8.5535     8.4201     6.9482 
   H  38    3.1102    12.7537     4.0630     9.1852     8.6390     7.4664 
   H  39    3.8982    13.5412     4.8385     9.9776     9.4041     8.2566 
   H  40    5.1245    14.6724     6.1177    11.0710    10.6912     9.3908 
   H  41    4.3997    13.8992     5.3983    10.2957     9.9557     8.6244 
   H  42    4.3997    13.7713     5.3983    10.1659     9.9111     8.5212 
   H  43    5.1245    14.3603     6.1176    10.7597    10.5847     9.1464 
   H  44    5.6193    14.1522     6.5415    10.6108    10.7100     9.1281 
   H  45    4.8263    13.5032     5.7557     9.9389     9.9758     8.4201 
   H  46    4.8263    14.4663     5.7557    10.9081    10.3078     9.1851 
   H  47    5.6193    15.2560     6.5416    11.7019    11.0824     9.9776 
   H  48    6.7558    16.3603     7.7334    12.7651    12.3159    11.0710 
   H  49    5.9981    15.5823     6.9829    11.9842    11.5644    10.2956 
   H  50    5.9981    15.0754     6.9829    11.4876    11.3952     9.9111 
   H  51    6.7558    15.7034     7.7334    12.1306    12.1003    10.5847 
   H  52    2.2900    11.0048     3.1407     7.4071     7.3297     5.8193 
   H  53    2.2901    11.8552     3.1408     8.3334     7.6540     6.6018 
   H  54    7.4664     2.1829     6.5507     1.4332     2.4059     3.1102 
   H  55    8.2566     1.4155     7.3455     2.1943     3.1512     3.8982 
   H  56    7.3996    16.0800     8.3563    12.5407    12.6173    11.0509 
   H  57    7.4970    15.8134     8.4157    12.3217    12.5174    10.9007 
   H  58    6.6344    14.9734     7.5460    11.4673    11.6436    10.0323 
   H  59    6.6344    16.2634     7.5460    12.7170    12.0684    10.9906 
   H  60    7.4970    17.1320     8.4157    13.5796    12.9439    11.8551 
   H  61    7.3996    17.0373     8.3563    13.4554    12.9276    11.7462 
   H  62    9.3908     1.0813     8.4274     3.5889     3.8917     5.1245 
   H  63    8.6244     1.5968     7.6548     2.9561     3.1021     4.3997 
   H  64    7.7334     2.4059     6.7558     2.3451     2.1829     3.5889 
   H  65    6.9829     3.1512     5.9981     2.0295     1.4155     2.9560 
   H  66    1.4157     9.4183     1.8396     5.8142     5.7153     4.2029 
   H  67    1.4158    10.3993     1.8397     6.9559     6.1257     5.2330 
   H  68    9.1851     0.6200     8.2784     3.1102     4.0507     4.8263 
   H  69    9.9776     0.6200     9.0740     3.8982     4.8282     5.6193 
   H  70    6.6018     3.2069     5.7415     0.6200     2.2901     2.2901 
   H  71    5.8193     4.4726     4.8212     2.2901     0.6200     2.2900 
   H  72    1.4158     8.6686     0.6201     5.2331     4.4187     3.5192 
   H  73    5.2330     4.8212     4.4726     1.4158     2.6200     1.4158 
   H  74    4.2029     5.7415     3.2069     2.6200     1.4158     1.4157 
   H  75    1.8396     8.0774     1.4157     4.4727     4.3433     2.8292 
   H  76    3.5192     6.4222     2.8292     2.8292     3.1408     1.4158 
   H  77    2.8292     6.9386     1.8397     3.5192     2.7431     1.8396 

              C  31      C  32      C  33      C  34      C  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    3.4641     3.0000     0.0000 
   C  34    1.7321     1.7320     1.7320     0.0000 
   C  35    2.6458     2.0000     1.0000     1.0000     0.0000 
   H  36    8.1849     8.1307     5.1441     6.6126     6.1381     0.0000 
   H  37    7.5715     7.4204     4.4225     5.9534     5.4216     0.7971 
   H  38    8.2784     7.6679     4.8263     6.5507     5.7557     2.6463 
   H  39    9.0740     8.4393     5.6193     7.3455     6.5415     2.9532 
   H  40   10.1194     9.7024     6.7558     8.4274     7.7334     2.5913 
   H  41    9.3390     8.9627     5.9981     7.6548     6.9829     1.9015 
   H  42    9.1957     8.9132     5.9239     7.5383     6.9193     1.4515 
   H  43    9.7778     9.5849     6.5860     8.1542     7.5856     1.6888 
   H  44    9.6111     9.7205     6.7707     8.1307     7.7497     1.7320 
   H  45    8.9413     8.9823     6.0148     7.4204     7.0009     0.9350 
   H  46   10.0076     9.3497     6.5507     8.2784     7.4664     3.5152 
   H  47   10.8037    10.1293     7.3456     9.0740     8.2567     4.1033 
   H  48   11.8230    11.3365     8.4274    10.1194     9.3908     4.2225 
   H  49   11.0379    10.5806     7.6548     9.3389     8.6244     3.4597 
   H  50   10.4967    10.3954     7.3967     8.9132     8.3962     2.3120 
   H  51   11.1349    11.1019     8.1090     9.5849     9.1061     2.9752 
   H  52    6.4222     6.3328     3.3533     4.8212     4.3433     1.7992 
   H  53    7.4716     6.7056     4.0130     5.7415     4.8708     3.3947 
   H  54    2.4267     3.1022     5.7557     4.0630     4.8263    10.6092 
   H  55    3.1671     3.8917     6.5415     4.8385     5.6193    11.3483 
   H  56   11.5411    11.6242     8.6545    10.0523     9.6423     3.5239 
   H  57   11.3227    11.5354     8.6142     9.9098     9.5825     3.6062 
   H  58   10.4677    10.6605     7.7374     9.0399     8.7060     2.7563 
   H  59   11.8235    11.1230     8.3631    10.0930     9.2665     4.9773 
   H  60   12.6801    11.9968     9.2230    10.9510    10.1333     5.6144 
   H  61   12.5290    11.9603     9.1009    10.8121    10.0449     5.0924 
   H  62    4.5875     4.8281     7.7334     6.1177     6.7558    12.7228 
   H  63    3.9399     4.0506     6.9829     5.3983     5.9981    12.0109 
   H  64    3.2657     3.1512     6.1177     4.5875     5.1245    11.1904 
   H  65    2.8113     2.4059     5.3983     3.9399     4.3997    10.5060 
   H  66    4.8399     4.7206     1.7732     3.2069     2.7431     3.4185 
   H  67    6.1648     5.2100     2.8292     4.4726     3.5192     4.4691 
   H  68    4.0630     4.8211     7.4664     5.7557     6.5507    12.2246 
   H  69    4.8385     5.6149     8.2567     6.5416     7.3456    12.9781 
   H  70    1.4158     2.6200     4.8708     3.1408     4.0130     9.5626 
   H  71    2.6200     1.4158     4.3433     3.1407     3.3533     9.4874 
   H  72    4.4727     3.4849     1.4158     2.8292     1.8397     5.3140 
   H  73    0.6200     2.2901     3.5192     1.8397     2.8292     7.9721 
   H  74    2.2901     0.6200     2.7431     1.8396     1.7732     7.8817 
   H  75    3.5192     3.3533     0.6200     1.8397     1.4158     4.7983 
   H  76    1.8397     2.2901     1.8397     0.6201     1.4158     6.3474 
   H  77    2.8292     1.7732     1.4158     1.4157     0.6200     6.5195 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.1562     0.0000 
   H  39    2.6463     0.7971     0.0000 
   H  40    2.7728     2.2063     1.6888     0.0000 
   H  41    1.9884     1.6888     1.4514     0.7971     0.0000 
   H  42    1.6888     1.9884     1.9014     1.1417     0.5109     0.0000 
   H  43    2.2064     2.7727     2.5912     1.3079     1.1417     0.7971 
   H  44    2.5291     4.0618     4.1032     2.9967     2.6948     2.2064 
   H  45    1.7320     3.3740     3.5152     2.6819     2.1997     1.6889 
   H  46    3.3740     1.7320     0.9350     1.4515     1.6888     2.1996 
   H  47    4.0619     2.5292     1.7321     1.6889     2.2064     2.6948 
   H  48    4.4926     3.6917     2.9752     1.7320     2.5291     2.8195 
   H  49    3.6998     2.9752     2.3120     0.9350     1.7320     2.0361 
   H  50    2.9752     3.6998     3.4597     1.9514     2.0362     1.7321 
   H  51    3.6917     4.4926     4.2225     2.6413     2.8195     2.5292 
   H  52    1.1540     2.7169     3.3946     3.8653     3.0690     2.8258 
   H  53    2.7170     1.1541     1.7992     3.3572     2.8258     3.0690 
   H  54    9.9861    10.5755    11.3646    12.4900    11.7178    11.5946 
   H  55   10.7386    11.3646    12.1547    13.2651    12.4900    12.3580 
   H  56    4.2935     5.3199     5.0924     3.5320     3.6693     3.3355 
   H  57    4.4026     5.7361     5.6144     4.1642     4.1642     3.7600 
   H  58    3.5532     5.0166     4.9773     3.6693     3.5321     3.0829 
   H  59    5.0166     3.5532     2.7563     2.4200     3.0828     3.5320 
   H  60    5.7361     4.4026     3.6062     3.0231     3.7599     4.1641 
   H  61    5.3199     4.2935     3.5239     2.5475     3.3355     3.6692 
   H  62   12.0711    12.4900    13.2651    14.4877    13.7314    13.6423 
   H  63   11.3462    11.7178    12.4900    13.7314    12.9799    12.9014 
   H  64   10.5093    10.8167    11.5846    12.8504    12.1058    12.0415 
   H  65    9.8098    10.0533    10.8167    12.1058    11.3683    11.3178 
   H  66    2.7467     3.6870     4.4690     5.3074     4.5177     4.3562 
   H  67    3.6871     2.7467     3.4185     4.9496     4.3562     4.5177 
   H  68   11.6287    12.2915    13.0826    14.1774    13.3995    13.2586 
   H  69   12.3928    13.0826    13.8744    14.9574    14.1775    14.0299 
   H  70    8.9665     9.6911    10.4862    11.5328    10.7509    10.6009 
   H  71    8.7595     8.8401     9.5892    10.9369    10.2190    10.2026 
   H  72    4.5254     4.2619     5.0067     6.3937     5.7092     5.7571 
   H  73    7.3991     8.2623     9.0593    10.0169     9.2277     9.0525 
   H  74    7.1468     7.2454     8.0040     9.3246     8.6022     8.5826 
   H  75    4.1202     4.7986     5.5955     6.6012     5.8234     5.6990 
   H  76    5.7325     6.5304     7.3274     8.3040     7.5188     7.3630 
   H  77    5.7762     5.8977     6.6669     7.9536     7.2260     7.2027 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6889     0.0000 
   H  45    1.4516     0.7971     0.0000 
   H  46    2.6818     4.3419     3.8882     0.0000 
   H  47    2.9967     4.6853     4.3420     0.7971     0.0000 
   H  48    2.6412     4.1346     4.0851     2.2063     1.6888     0.0000 
   H  49    1.9513     3.5518     3.4019     1.6888     1.4515     0.7971 
   H  50    0.9350     1.4514     1.6888     3.4019     3.5519     2.7302 
   H  51    1.7321     1.6888     2.2063     4.0851     4.1347     3.0400 
   H  52    3.3572     3.4290     2.6630     4.2428     4.9904     5.5965 
   H  53    3.8653     4.9904     4.2428     2.6630     3.4290     4.7740 
   H  54   12.1922    12.0342    11.3678    12.2915    13.0826    14.1774 
   H  55   12.9449    12.7449    12.0914    13.0826    13.8744    14.9574 
   H  56    2.5475     1.9300     2.6420     4.9773     5.0166     3.8351 
   H  57    3.0232     1.8777     2.6726     5.6144     5.7361     4.6606 
   H  58    2.4201     1.0254     1.8217     5.0924     5.3200     4.4712 
   H  59    3.6692     5.3199     5.0924     1.8217     1.0254     1.5201 
   H  60    4.1641     5.7360     5.6144     2.6726     1.8776     1.6309 
   H  61    3.5319     5.0165     4.9773     2.6420     1.9300     0.8924 
   H  62   14.2707    14.1904    13.5072    14.1774    14.9574    16.1448 
   H  63   13.5407    13.5047    12.8098    13.3995    14.1775    15.3802 
   H  64   12.6948    12.7169    12.0075    12.4900    13.2651    14.4877 
   H  65   11.9840    12.0620    11.3396    11.7178    12.4900    13.7314 
   H  66    4.9496     5.0067     4.2619     5.3920     6.1817     7.0291 
   H  67    5.3074     6.1817     5.3920     4.2619     5.0067     6.3937 
   H  68   13.8341    13.5907    12.9511    14.0114    14.8039    15.8745 
   H  69   14.5968    14.3205    13.6919    14.8039    15.5968    16.6579 
   H  70   11.1716    10.9464    10.2965    11.4191    12.2148    13.2380 
   H  71   10.8974    11.1018    10.3541    10.4770    11.2399    12.5298 
   H  72    6.5026     7.0341     6.2417     5.8977     6.6669     7.9536 
   H  73    9.5988     9.3314     8.6894     9.9942    10.7913    11.7353 
   H  74    9.2783     9.5132     8.7576     8.9025     9.6740    10.9301 
   H  75    6.3172     6.3674     5.6335     6.5303     7.3274     8.3040 
   H  76    7.9386     7.7980     7.1148     8.2623     9.0594    10.0169 
   H  77    7.8993     8.1697     7.4056     7.5765     8.3563     9.5729 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.2430     0.0000 
   H  51    2.7302     0.7971     0.0000 
   H  52    4.7998     4.0920     4.7740     0.0000 
   H  53    4.0920     4.7998     5.5966     2.8059     0.0000 
   H  54   13.3995    12.9205    13.5615     8.8401     9.6911     0.0000 
   H  55   14.1774    13.6604    14.2904     9.5892    10.4862     0.7971 
   H  56    3.5966     1.6343     0.8924     5.3013     6.3988    13.9641 
   H  57    4.3543     2.2128     1.6309     5.2915     6.7523    13.7312 
   H  58    4.0302     1.7880     1.5201     4.4175     5.9861    12.8809 
   H  59    1.7880     4.0302     4.4712     5.9861     4.4174    14.0927 
   H  60    2.2128     4.3543     4.6606     6.7522     5.2915    14.9595 
   H  61    1.6343     3.5966     3.8351     6.3987     5.3013    14.8565 
   H  62   15.3802    15.0282    15.6891    10.9369    11.5328     2.2063 
   H  63   14.6190    14.3108    14.9822    10.2190    10.7509     1.6888 
   H  64   13.7314    13.4808    14.1652     9.3933     9.8369     1.4515 
   H  65   12.9799    12.7846    13.4808     8.7068     9.0611     1.6888 
   H  66    6.2361     5.7092     6.3937     1.6200     3.2400     7.2454 
   H  67    5.7092     6.2361     7.0292     3.2400     1.6200     8.2623 
   H  68   15.0925    14.5359    15.1542    10.4770    11.4191     1.7320 
   H  69   15.8745    15.2879    15.8969    11.2399    12.2148     2.5292 
   H  70   12.4524    11.8743    12.4974     7.8144     8.8689     1.1541 
   H  71   11.7919    11.7291    12.4497     7.6953     7.8144     2.7169 
   H  72    7.2260     7.3908     8.1562     3.6739     3.2380     6.5304 
   H  73   10.9440    10.2814    10.8930     6.2450     7.5229     2.7467 
   H  74   10.1861    10.1134    10.8382     6.0953     6.2450     3.6870 
   H  75    7.5187     7.0879     7.7735     3.0000     4.1077     5.8977 
   H  76    9.2277     8.6587     9.3028     4.5826     5.8081     4.2619 
   H  77    8.8224     8.7383     9.4678     4.7431     4.9340     4.7986 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56   14.6735     0.0000 
   H  57   14.4179     0.8768     0.0000 
   H  58   13.5741     1.2399     0.8768     0.0000 
   H  59   14.8856     5.3060     6.1022     5.8162     0.0000 
   H  60   15.7516     5.4278     6.2700     6.1022     0.8768     0.0000 
   H  61   15.6422     4.5762     5.4278     5.3060     1.2399     0.8768 
   H  62    1.6888    16.1198    15.9102    15.0548    15.9499    16.8243 
   H  63    1.4514    15.4321    15.2455    14.3849    15.1672    16.0421 
   H  64    1.6888    14.6397    14.4829    13.6166    14.2511    15.1267 
   H  65    2.2063    13.9780    13.8494    12.9790    13.4722    14.3482 
   H  66    8.0040     6.9039     6.8428     5.9661     7.2051     8.0260 
   H  67    9.0593     7.7784     8.0261     7.2052     5.9661     6.8428 
   H  68    0.9350    15.5165    15.2370    14.4010    15.8161    16.6813 
   H  69    1.7321    16.2432    15.9454    15.1159    16.6099    17.4744 
   H  70    1.7992    12.8748    12.6200    11.7753    13.2335    14.0917 
   H  71    3.3946    12.9954    12.9282    12.0523    12.2101    13.0868 
   H  72    7.3274     8.8120     8.9117     8.0478     7.6498     8.5255 
   H  73    3.4185    11.2588    11.0000    10.1556    11.8154    12.6615 
   H  74    4.4690    11.3965    11.3522    10.4755    10.6567    11.5326 
   H  75    6.6669     8.2744     8.1854     7.3098     8.3517     9.1974 
   H  76    5.0067     9.7269     9.5394     8.6767    10.0836    10.9295 
   H  77    5.5955    10.0399    10.0209     9.1443     9.3513    10.2247 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   16.7835     0.0000 
   H  63   16.0107     0.7971     0.0000 
   H  64   15.1073     1.7320     0.9350     0.0000 
   H  65   14.3404     2.5291     1.7320     0.7971     0.0000 
   H  66    7.7784     9.3246     8.6022     7.7735     7.0879     0.0000 
   H  67    6.9039    10.0169     9.2277     8.3040     7.5188     2.8059 
   H  68   16.5652     1.4515     1.6888     2.3121     2.9752     8.9025 
   H  69   17.3532     1.6889     2.2064     2.9753     3.6918     9.6740 
   H  70   13.9446     3.3572     2.8258     2.3980     2.2859     6.2450 
   H  71   13.1108     3.8653     3.0690     2.1355     1.3414     6.0953 
   H  72    8.5286     8.3040     7.5188     6.6013     5.8235     2.4522 
   H  73   12.4681     4.9496     4.3562     3.7574     3.3700     4.7100 
   H  74   11.5279     5.3074     4.5177     3.5955     2.8161     4.5097 
   H  75    9.0169     7.9536     7.2260     6.3937     5.7092     1.3800 
   H  76   10.7415     6.3937     5.7092     4.9496     4.3562     3.0074 
   H  77   10.1888     6.6012     5.8234     4.9189     4.1585     3.1864 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    9.9942     0.0000 
   H  69   10.7913     0.7971     0.0000 
   H  70    7.5229     2.6630     3.4290     0.0000 
   H  71    6.2450     4.2428     4.9904     2.8059     0.0000 
   H  72    1.7320     8.2623     9.0594     5.8081     4.5826     0.0000 
   H  73    6.3070     4.2619     5.0067     1.6200     3.2400     4.6667 
   H  74    4.7100     5.3920     6.1817     3.2400     1.6200     3.0074 
   H  75    3.1269     7.5765     8.3563     4.9340     4.7431     1.9436 
   H  76    4.6667     5.8977     6.6669     3.2380     3.6739     3.1270 
   H  77    3.4641     6.5303     7.3274     4.1077     3.0000     1.7321 

              H  73      H  74      H  75      H  76      H  77
              -------------------------------------------------------
   H  73    0.0000 
   H  74    2.8059     0.0000 
   H  75    3.4641     3.1864     0.0000 
   H  76    1.7320     2.4522     1.7321     0.0000 
   H  77    3.1269     1.3800     1.9436     1.9436     0.0000 



ATOMIC CHARGES
   S   1   -0.0805505889
   O   2   -0.7245426612
   O   3   -0.1853258705
   O   4   -0.1853258705
   N   5   -0.3298863231
   N   6   -0.2037654319
   C   7    0.0121829517
   C   8    0.0121829517
   C   9   -0.0372394861
   C  10   -0.0372394861
   C  11   -0.0518866308
   C  12   -0.0518866308
   C  13    0.0297107633
   C  14   -0.0558620901
   C  15   -0.0558620901
   C  16   -0.0401041509
   C  17   -0.0401041509
   C  18    0.0083673289
   C  19   -0.0652756376
   C  20   -0.0652756376
   C  21   -0.0287953281
   C  22    0.1505249700
   C  23   -0.0528458663
   C  24   -0.0528458663
   C  25   -0.0249162679
   C  26    0.0548777927
   C  27   -0.0545905980
   C  28    0.1717739041
   C  29    0.1717739041
   C  30   -0.0138658873
   C  31    0.0092559090
   C  32    0.0092559090
   C  33   -0.0611845568
   C  34   -0.0542177077
   C  35   -0.0611798203
   H  36    0.0463586145
   H  37    0.0463586145
   H  38    0.0463586145
   H  39    0.0463586145
   H  40    0.0280340185
   H  41    0.0280340185
   H  42    0.0280340185
   H  43    0.0280340185
   H  44    0.0265685259
   H  45    0.0265685259
   H  46    0.0265685259
   H  47    0.0265685259
   H  48    0.0262652593
   H  49    0.0262652593
   H  50    0.0262652593
   H  51    0.0262652593
   H  52    0.0636181688
   H  53    0.0636181688
   H  54    0.0326884897
   H  55    0.0326884897
   H  56    0.0229775146
   H  57    0.0229775146
   H  58    0.0229775146
   H  59    0.0229775146
   H  60    0.0229775146
   H  61    0.0229775146
   H  62    0.0282498109
   H  63    0.0282498109
   H  64    0.1030267026
   H  65    0.1030267026
   H  66    0.0624009487
   H  67    0.0624009487
   H  68    0.0489703246
   H  69    0.0489703246
   H  70    0.1376170492
   H  71    0.1376170492
   H  72    0.0623437517
   H  73    0.0682550635
   H  74    0.0682550635
   H  75    0.0617760746
   H  76    0.0623484552
   H  77    0.0617760931


BOND ANGLES
   2    1    3   O-  Sac   O2     90.000
   2    1    4   O-  Sac   O2     90.000
   2    1   26   O-  Sac   C3    179.974
   3    1    4   O2  Sac   O2    179.974
   3    1   26   O2  Sac   C3     90.000
   4    1   26   O2  Sac   C3     90.000
   7    5    8   C3  Npl   C3    120.001
   7    5   13   C3  Npl  Car    119.998
   8    5   13   C3  Npl  Car    120.001
  22    6   28   C3  Nar  Car    119.998
  22    6   29   C3  Nar  Car    120.001
  28    6   29  Car  Nar  Car    120.001
   5    7   10  Npl   C3   C3    119.998
   5    7   38  Npl   C3   HC     79.998
   5    7   39  Npl   C3   HC    160.007
  10    7   38   C3   C3   HC    160.004
  10    7   39   C3   C3   HC     79.995
  38    7   39   HC   C3   HC     80.009
   5    8    9  Npl   C3   C3    120.001
   5    8   36  Npl   C3   HC    160.002
   5    8   37  Npl   C3   HC     80.004
   9    8   36   C3   C3   HC     79.997
   9    8   37   C3   C3   HC    159.996
  36    8   37   HC   C3   HC     79.999
   8    9   11   C3   C3   C3    120.001
   8    9   42   C3   C3   HC     79.997
   8    9   43   C3   C3   HC    159.996
  11    9   42   C3   C3   HC    160.002
  11    9   43   C3   C3   HC     80.004
  42    9   43   HC   C3   HC     79.999
   7   10   12   C3   C3   C3    120.001
   7   10   40   C3   C3   HC    159.996
   7   10   41   C3   C3   HC     79.997
  12   10   40   C3   C3   HC     80.004
  12   10   41   C3   C3   HC    160.002
  40   10   41   HC   C3   HC     79.999
   9   11   14   C3   C3   C3    120.001
   9   11   44   C3   C3   HC    160.002
   9   11   45   C3   C3   HC     80.004
  14   11   44   C3   C3   HC     79.997
  14   11   45   C3   C3   HC    159.996
  44   11   45   HC   C3   HC     79.999
  10   12   15   C3   C3   C3    120.001
  10   12   46   C3   C3   HC     79.995
  10   12   47   C3   C3   HC    160.002
  15   12   46   C3   C3   HC    160.004
  15   12   47   C3   C3   HC     79.997
  46   12   47   HC   C3   HC     80.007
   5   13   16  Npl  Car  Car    120.001
   5   13   17  Npl  Car  Car    119.998
  16   13   17  Car  Car  Car    120.001
  11   14   19   C3   C3   C3    119.998
  11   14   50   C3   C3   HC     79.995
  11   14   51   C3   C3   HC    160.004
  19   14   50   C3   C3   HC    160.007
  19   14   51   C3   C3   HC     79.998
  50   14   51   HC   C3   HC     80.009
  12   15   20   C3   C3   C3    120.001
  12   15   48   C3   C3   HC    159.996
  12   15   49   C3   C3   HC     79.997
  20   15   48   C3   C3   HC     80.004
  20   15   49   C3   C3   HC    160.002
  48   15   49   HC   C3   HC     79.999
  13   16   23  Car  Car  Car    120.001
  13   16   52  Car  Car   HC    119.998
  23   16   52  Car  Car   HC    120.002
  13   17   24  Car  Car  Car    119.998
  13   17   53  Car  Car   HC    120.000
  24   17   53  Car  Car   HC    120.002
  21   18   22   C3   C3   C3    119.998
  21   18   54   C3   C3   HC    160.004
  21   18   55   C3   C3   HC     79.995
  22   18   54   C3   C3   HC     79.998
  22   18   55   C3   C3   HC    160.007
  54   18   55   HC   C3   HC     80.009
  14   19   56   C3   C3   HC     89.996
  14   19   57   C3   C3   HC    179.974
  14   19   58   C3   C3   HC     90.004
  56   19   57   HC   C3   HC     90.000
  56   19   58   HC   C3   HC    179.974
  57   19   58   HC   C3   HC     90.000
  15   20   59   C3   C3   HC     90.001
  15   20   60   C3   C3   HC    179.974
  15   20   61   C3   C3   HC     89.999
  59   20   60   HC   C3   HC     90.000
  59   20   61   HC   C3   HC    179.974
  60   20   61   HC   C3   HC     90.000
  18   21   26   C3   C3   C3    120.001
  18   21   62   C3   C3   HC    159.996
  18   21   63   C3   C3   HC     79.997
  26   21   62   C3   C3   HC     80.004
  26   21   63   C3   C3   HC    160.002
  62   21   63   HC   C3   HC     79.999
   6   22   18  Nar   C3   C3    119.998
   6   22   64  Nar   C3   HC    160.004
   6   22   65  Nar   C3   HC     79.995
  18   22   64   C3   C3   HC     79.998
  18   22   65   C3   C3   HC    160.007
  64   22   65   HC   C3   HC     80.009
  16   23   25  Car  Car  Car    120.001
  16   23   66  Car  Car   HC    120.002
  25   23   66  Car  Car   HC    119.998
  17   24   25  Car  Car  Car    119.998
  17   24   67  Car  Car   HC    120.002
  25   24   67  Car  Car   HC    120.000
  23   25   24  Car  Car  Car    120.001
  23   25   27  Car  Car   C2    120.001
  24   25   27  Car  Car   C2    119.998
   1   26   21  Sac   C3   C3    120.001
   1   26   68  Sac   C3   HC    160.004
   1   26   69  Sac   C3   HC     79.997
  21   26   68   C3   C3   HC     79.995
  21   26   69   C3   C3   HC    160.002
  68   26   69   HC   C3   HC     80.007
  25   27   33  Car   C2   C2    120.001
  25   27   72  Car   C2   HC    119.997
  33   27   72   C2   C2   HC    120.002
   6   28   31  Nar  Car  Car    119.998
   6   28   70  Nar  Car   HC    120.000
  31   28   70  Car  Car   HC    120.002
   6   29   32  Nar  Car  Car    120.001
   6   29   71  Nar  Car   HC    119.998
  32   29   71  Car  Car   HC    120.002
  31   30   32  Car  Car  Car    120.001
  31   30   34  Car  Car   C2    119.998
  32   30   34  Car  Car   C2    120.001
  28   31   30  Car  Car  Car    119.998
  28   31   73  Car  Car   HC    120.002
  30   31   73  Car  Car   HC    120.000
  29   32   30  Car  Car  Car    120.001
  29   32   74  Car  Car   HC    120.002
  30   32   74  Car  Car   HC    119.998
  27   33   35   C2   C2   C2    120.001
  27   33   75   C2   C2   HC    119.998
  35   33   75   C2   C2   HC    120.002
  30   34   35  Car   C2   C2    120.001
  30   34   76  Car   C2   HC    119.997
  35   34   76   C2   C2   HC    120.002
  33   35   34   C2   C2   C2    120.001
  33   35   77   C2   C2   HC    120.002
  34   35   77   C2   C2   HC    119.998


TORSION ANGLES
   2    1   26   21    180.000
   2    1   26   68    180.000
   2    1   26   69    180.000
   3    1   26   21    179.974
   3    1   26   68      0.026
   3    1   26   69      0.026
   4    1   26   21      0.026
   4    1   26   68    179.974
   4    1   26   69    179.974
   8    5    7   10      0.026
   8    5    7   38    179.974
   8    5    7   39    179.974
  13    5    7   10    179.974
  13    5    7   38      0.026
  13    5    7   39      0.026
   7    5    8    9      0.026
   7    5    8   36    179.974
   7    5    8   37    179.974
  13    5    8    9    179.974
  13    5    8   36      0.026
  13    5    8   37      0.026
   7    5   13   16    179.974
   7    5   13   17      0.026
   8    5   13   16      0.026
   8    5   13   17    179.974
  28    6   22   18      0.026
  28    6   22   64    179.974
  28    6   22   65    179.974
  29    6   22   18    179.974
  29    6   22   64      0.026
  29    6   22   65      0.026
  22    6   28   31    179.974
  22    6   28   70      0.026
  29    6   28   31      0.026
  29    6   28   70    179.974
  22    6   29   32    179.974
  22    6   29   71      0.026
  28    6   29   32      0.026
  28    6   29   71    179.974
   5    7   10   12    179.974
   5    7   10   40      0.026
   5    7   10   41      0.026
  38    7   10   12      0.026
  38    7   10   40    179.974
  38    7   10   41    179.974
  39    7   10   12      0.026
  39    7   10   40    179.974
  39    7   10   41    179.974
   5    8    9   11    179.974
   5    8    9   42      0.026
   5    8    9   43      0.026
  36    8    9   11      0.026
  36    8    9   42    179.974
  36    8    9   43    179.974
  37    8    9   11      0.026
  37    8    9   42    179.974
  37    8    9   43    179.974
   8    9   11   14    179.974
   8    9   11   44      0.026
   8    9   11   45      0.026
  42    9   11   14      0.026
  42    9   11   44    179.974
  42    9   11   45    179.974
  43    9   11   14      0.026
  43    9   11   44    179.974
  43    9   11   45    179.974
   7   10   12   15    179.974
   7   10   12   46      0.026
   7   10   12   47      0.026
  40   10   12   15      0.026
  40   10   12   46    179.974
  40   10   12   47    179.974
  41   10   12   15      0.026
  41   10   12   46    179.974
  41   10   12   47    179.974
   9   11   14   19    179.974
   9   11   14   50      0.026
   9   11   14   51      0.026
  44   11   14   19      0.026
  44   11   14   50    179.974
  44   11   14   51    179.974
  45   11   14   19      0.026
  45   11   14   50    179.974
  45   11   14   51    179.974
  10   12   15   20    179.974
  10   12   15   48      0.026
  10   12   15   49      0.026
  46   12   15   20      0.026
  46   12   15   48    179.974
  46   12   15   49    179.974
  47   12   15   20      0.026
  47   12   15   48    179.974
  47   12   15   49    179.974
   5   13   16   23    179.974
   5   13   16   52      0.026
  17   13   16   23      0.026
  17   13   16   52    179.974
   5   13   17   24    179.974
   5   13   17   53      0.026
  16   13   17   24      0.026
  16   13   17   53    179.974
  11   14   19   56    179.974
  11   14   19   57    179.974
  11   14   19   58      0.026
  50   14   19   56      0.026
  50   14   19   57      0.026
  50   14   19   58    179.974
  51   14   19   56      0.026
  51   14   19   57      0.026
  51   14   19   58    179.974
  12   15   20   59      0.026
  12   15   20   60    179.974
  12   15   20   61    179.974
  48   15   20   59    179.974
  48   15   20   60      0.026
  48   15   20   61      0.026
  49   15   20   59    179.974
  49   15   20   60      0.026
  49   15   20   61      0.026
  13   16   23   25      0.026
  13   16   23   66    179.974
  52   16   23   25    179.974
  52   16   23   66      0.026
  13   17   24   25      0.026
  13   17   24   67    179.974
  53   17   24   25    179.974
  53   17   24   67      0.026
  22   18   21   26    179.974
  22   18   21   62      0.026
  22   18   21   63      0.026
  54   18   21   26      0.026
  54   18   21   62    179.974
  54   18   21   63    179.974
  55   18   21   26      0.026
  55   18   21   62    179.974
  55   18   21   63    179.974
  21   18   22    6    179.974
  21   18   22   64      0.026
  21   18   22   65      0.026
  54   18   22    6      0.026
  54   18   22   64    179.974
  54   18   22   65    179.974
  55   18   22    6      0.026
  55   18   22   64    179.974
  55   18   22   65    179.974
  18   21   26    1    179.974
  18   21   26   68      0.026
  18   21   26   69      0.026
  62   21   26    1      0.026
  62   21   26   68    179.974
  62   21   26   69    179.974
  63   21   26    1      0.026
  63   21   26   68    179.974
  63   21   26   69    179.974
  16   23   25   24      0.026
  16   23   25   27    179.974
  66   23   25   24    179.974
  66   23   25   27      0.026
  17   24   25   23      0.026
  17   24   25   27    179.974
  67   24   25   23    179.974
  67   24   25   27      0.026
  23   25   27   33      0.026
  23   25   27   72    179.974
  24   25   27   33    179.974
  24   25   27   72      0.026
  25   27   33   35    179.974
  25   27   33   75      0.026
  72   27   33   35      0.026
  72   27   33   75    179.974
   6   28   31   30      0.026
   6   28   31   73    179.974
  70   28   31   30    179.974
  70   28   31   73      0.026
   6   29   32   30      0.026
   6   29   32   74    179.974
  71   29   32   30    179.974
  71   29   32   74      0.026
  32   30   31   28      0.026
  32   30   31   73    179.974
  34   30   31   28    179.974
  34   30   31   73      0.026
  31   30   32   29      0.026
  31   30   32   74    179.974
  34   30   32   29    179.974
  34   30   32   74      0.026
  31   30   34   35    179.974
  31   30   34   76      0.026
  32   30   34   35      0.026
  32   30   34   76    179.974
  27   33   35   34    179.974
  27   33   35   77      0.026
  75   33   35   34      0.026
  75   33   35   77    179.974
  30   34   35   33    179.974
  30   34   35   77      0.026
  76   34   35   33      0.026
  76   34   35   77    179.974