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FMOC-S-trityl-L-cysteine
FMOC-S-trityl-L-cysteine ID: API-29019
CAS:103213-32-7
Supplier:APIchem

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SMILES:S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O	ChemMol.com
FORMULA: C37H31NO4S
MASS: 585.7113
EXACT MASS: 585.1973795
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    3.6055     1.7321     0.0000 
   O   4    1.7320     4.0001     2.6457     0.0000 
   O   5    2.9999     2.6458     1.0000     1.7320     0.0000 
   N   6    2.6457     1.7321     1.7320     2.6457     2.0000     0.0000 
   C   7    6.0827     1.7320     3.0000     5.5678     4.0000     3.4641 
   C   8    6.3452     2.0885     3.6779     6.0881     4.6586     3.7046 
   C   9    6.9764     2.6766     3.6779     6.3141     4.6586     4.3965 
   C  10    7.3449     3.0608     4.5664     7.0484     5.5614     4.7031 
   C  11    7.6905     3.3317     4.5664     7.1702     5.5614     5.0580 
   C  12    5.1961     0.9999     2.0000     4.5826     3.0000     2.6457 
   C  13    1.0001     5.1963     4.5826     2.6458     4.0000     3.4641 
   C  14    7.3380     3.2683     3.8195     6.4441     4.7223     4.8897 
   C  15    5.9065     2.0884     3.8195     5.9335     4.7223     3.3569 
   C  16    7.9502     3.8368     5.4539     7.8301     6.4337     5.3516 
   C  17    8.6902     4.3389     5.4539     8.0880     6.4337     6.0704 
   C  18    2.0000     6.0828     5.5677     3.6055     5.0000     4.3589 
   C  19    1.4142     5.7617     4.8715     2.5036     4.1231     4.0576 
   C  20    1.4143     4.7754     4.5020     3.1197     4.1231     3.0880 
   C  21    6.6247     3.1059     4.8371     6.8294     5.7136     4.2003 
   C  22    8.3756     4.2897     4.8371     7.4429     5.7137     5.9289 
   C  23    7.6250     3.8550     5.5701     7.7318     6.5004     5.1368 
   C  24    9.0034     4.7435     5.5701     8.2110     6.5005     6.4549 
   C  25    1.0001     3.4641     2.9999     2.0000     2.6457     1.7320 
   C  26    1.7320     2.6458     2.0000     1.7320     1.7320     1.0000 
   C  27    3.4641     1.0001     1.0000     3.0000     1.7320     1.0000 
   C  28    2.6458     6.9283     6.2450     4.0000     5.5677     5.1962 
   C  29    1.5059     5.4773     4.3363     1.7526     3.4744     3.8730 
   C  30    2.3943     5.4773     5.4033     4.1144     5.0920     3.8730 
   C  31    2.6458     6.2451     6.0000     4.3589     5.5677     4.5826 
   C  32    2.3941     6.7520     5.8645     3.4252     5.0919     5.0390 
   C  33    1.5061     3.7963     3.6888     2.8754     3.4744     2.1466 
   C  34    2.0000     3.0000     1.7320     1.0001     0.9999     1.7320 
   C  35    3.1197     5.3670     5.6093     4.7603     5.4707     3.9416 
   C  36    3.6056     7.8103     7.2111     5.0000     6.5574     6.0828 
   C  37    2.5035     6.2607     4.9533     2.3107     4.0089     4.7396 
   C  38    2.5036     3.6354     3.9844     3.7417     4.0090     2.2680 
   C  39    3.6055     7.2111     6.9999     5.2915     6.5574     5.5677 
   C  40    3.1196     7.4017     6.3343     3.7416     5.4706     5.7320 
   C  41    4.0000     7.9373     7.5498     5.5677     6.9999     6.2450 
   C  42    3.1622     7.1825     5.9326     3.2869     4.9999     5.6028 
   C  43    3.1623     4.5180     4.9803     4.6040     5.0000     3.2570 
   H  44    5.6052     1.2582     2.7742     5.2280     3.7594     2.9635 
   H  45    4.8211     1.0813     1.4332     4.0630     2.4267     2.4059 
   H  46    5.6148     1.5967     2.1944     4.8385     3.1671     3.1512 
   H  47    6.9953     3.1407     3.4169     5.9979     4.2665     4.6514 
   H  48    5.2966     1.7040     3.4169     5.3865     4.2665     2.7777 
   H  49    9.1430     4.7842     5.9928     8.6126     6.9811     6.5062 
   H  50    8.5640     4.4125     5.9928     8.4119     6.9811     5.9578 
   H  51    6.5150     3.3697     5.0756     6.8775     5.8947     4.2317 
   H  52    8.6607     4.7127     5.0757     7.6259     5.8948     6.2941 
   H  53    8.0773     4.4379     6.1614     8.2652     7.0794     5.6473 
   H  54    9.6154     5.3634     6.1614     8.7969     7.0794     7.0735 
   H  55    1.5968     3.1022     2.9560     2.5069     2.8113     1.4155 
   H  56    1.0813     3.8917     3.5888     2.5068     3.2656     2.1828 
   H  57    1.8397     2.6010     2.3716     2.2901     2.2901     0.8743 
   H  58    2.8292     1.8398     2.2901     3.1408     2.6200     0.6201 
   H  59    2.6009     6.9560     6.1257     3.7289     5.3763     5.2330 
   H  60    1.2563     4.8930     3.7173     1.1438     2.8566     3.3299 
   H  61    2.6816     6.0687     5.9118     4.4114     5.5325     4.4362 
   H  62    2.6009     5.8142     5.7152     4.3318     5.3762     4.2029 
   H  63    2.6815     7.0139     6.2507     3.9164     5.5324     5.2843 
   H  64    1.2564     3.4022     3.1139     2.3304     2.8567     1.6865 
   H  65    4.0601     8.3334     7.6540     5.3371     6.9530     6.6018 
   H  66    2.8387     6.2321     4.8067     2.2321     3.8263     4.8146 
   H  67    3.6974     5.9068     6.2148     5.3616     6.0900     4.5330 
   H  68    4.0602     7.4071     7.3297     5.7745     6.9530     5.8193 
   H  69    3.6973     8.0059     6.9540     4.3603     6.0900     6.3258 
   H  70    2.8389     3.1043     3.6566     3.8363     3.8263     1.9268 
   H  71    3.7557     4.6146     5.2758     5.1357     5.3949     3.5447 
   H  72    4.6201     8.5256     8.1660     6.1810     7.6200     6.8429 
   H  73    3.7556     7.6757     6.3541     3.7195     5.3948     6.1355 
   H  74    2.2901     4.3434     2.8292     0.6201     1.8397     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.6181     0.0000 
   C  10    1.6181     1.0000     1.6181     0.0000 
   C  11    1.6181     1.6180     1.0001     1.0000     0.0000 
   C  12    1.0000     1.7820     1.7821     2.5877     2.5877     0.0000 
   C  13    6.9282     7.1027     7.8523     8.1007     8.5176     6.0828 
   C  14    1.8588     2.6437     1.0416     2.6084     1.7761     2.2730 
   C  15    1.8587     1.0416     2.6437     1.7760     2.6083     2.2729 
   C  16    2.6083     1.7760     2.6437     1.0416     1.8587     3.5285 
   C  17    2.6083     2.6437     1.7760     1.8588     1.0416     3.5285 
   C  18    7.8102     7.9142     8.7549     8.9047     9.3784     7.0000 
   C  19    7.4785     7.7591     8.3544     8.7587     9.0908     6.5724 
   C  20    6.4862     6.5340     7.4513     7.5184     8.0284     5.7274 
   C  21    2.7661     1.8001     3.3793     2.0693     3.0556     3.3015 
   C  22    2.7662     3.3793     1.8001     3.0557     2.0694     3.3016 
   C  23    3.0556     2.0693     3.3792     1.8000     2.7660     3.8166 
   C  24    3.0557     3.3792     2.0693     2.7661     1.8001     3.8167 
   C  25    5.1960     5.3931     6.1232     6.3929     6.7871     4.3588 
   C  26    4.3589     4.6797     5.2445     5.6743     5.9717     3.4641 
   C  27    2.6457     3.0883     3.5129     4.0554     4.2636     1.7320 
   C  28    8.6602     8.8210     9.5825     9.8169    10.2485     7.8102 
   C  29    7.1414     7.5428     7.9530     8.5315     8.7587     6.1861 
   C  30    7.1414     7.0713     8.1282     8.0284     8.6245     6.4600 
   C  31    7.9372     7.9149     8.9141     8.8819     9.4488     7.2111 
   C  32    8.4725     8.7332     9.3530     9.7332    10.0828     7.5710 
   C  33    5.4968     5.5342     6.4682     6.5196     7.0309     4.7623 
   C  34    4.5825     5.0880     5.3564     6.0499     6.1914     3.6054 
   C  35    6.9334     6.7266     7.9329     7.6395     8.3240     6.3668 
   C  36    9.5394     9.6435    10.4792    10.6322    11.1102     8.7178 
   C  37    7.8694     8.3456     8.6248     9.3209     9.4767     6.8894 
   C  38    5.2237     5.0865     6.2210     6.0342     6.6588     4.6350 
   C  39    8.8881     8.8222     9.8717     9.7755    10.3771     8.1853 
   C  40    9.0946     9.4352     9.9306    10.4321    10.7125     8.1557 
   C  41    9.6436     9.6440    10.6125    10.6131    11.1697     8.8881 
   C  42    8.8195     9.2581     9.5953    10.2421    10.4321     7.8478 
   C  43    6.0179     5.7604     7.0177     6.6588     7.3667     5.5147 
   H  44    0.6199     0.9063     1.6153     1.8211     2.1026     0.9064 
   H  45    1.5967     2.3986     2.2510     3.2017     3.1347     0.6200 
   H  46    1.0812     2.0508     1.4934     2.6729     2.4337     0.6200 
   H  47    2.0230     2.9362     1.4558     3.0736     2.3299     2.1495 
   H  48    2.0229     1.4558     2.9362     2.3299     3.0735     2.1494 
   H  49    3.0736     2.9362     2.3300     2.0230     1.4558     4.0335 
   H  50    3.0736     2.3300     2.9362     1.4558     2.0230     4.0335 
   H  51    3.2869     2.3594     3.9632     2.6893     3.6741     3.7134 
   H  52    3.2870     3.9632     2.3594     3.6742     2.6894     3.7135 
   H  53    3.6741     2.6893     3.9631     2.3593     3.2868     4.4332 
   H  54    3.6742     3.9631     2.6893     3.2869     2.3594     4.4333 
   H  55    4.8210     4.9295     5.7788     5.9251     6.3818     4.0506 
   H  56    5.6147     5.7228     6.5677     6.7168     7.1787     4.8280 
   H  57    4.3318     4.5201     5.2701     5.5200     5.9168     3.5192 
   H  58    3.5192     3.5883     4.4965     4.5840     5.0548     2.8292 
   H  59    8.6824     8.9123     9.5762     9.9120    10.2875     7.7952 
   H  60    6.5416     6.9682     7.3423     7.9521     8.1575     5.5798 
   H  61    7.7444     7.6882     8.7279     8.6472     9.2370     7.0451 
   H  62    7.4796     7.4068     8.4662     8.3621     8.9620     6.7959 
   H  63    8.7444     8.9412     9.6521     9.9396    10.3423     7.8740 
   H  64    5.1287     5.2649     6.0765     6.2621     6.7009     4.3322 
   H  65   10.0650    10.1995    10.9930    11.1918    11.6468     9.2230 
   H  66    7.7779     8.3199     8.4825     9.2773     9.3678     6.7847 
   H  67    7.4318     7.1697     8.4317     8.0561     8.7789     6.9062 
   H  68    9.0479     8.9142    10.0409     9.8456    10.4944     8.3955 
   H  69    9.7040    10.0304    10.5454    11.0285    11.3215     8.7691 
   H  70    4.6433     4.4739     5.6428     5.4168     6.0539     4.1025 
   H  71    6.0020     5.6443     6.9947     6.4950     7.2618     5.5941 
   H  72   10.2247    10.2004    11.1984    11.1625    11.7388     9.4828 
   H  73    9.2835     9.7595    10.0300    10.7361    10.8891     8.3015 
   H  74    5.8193     6.4158     6.4982     7.3509     7.3955     4.8212 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    8.2682     0.0000 
   C  15    6.5637     3.6489     0.0000 
   C  16    8.6300     3.5958     2.0693     0.0000 
   C  17    9.5340     2.0693     3.5958     2.3699     0.0000 
   C  18    1.0000     9.2129     7.2992     9.3674    10.4054     0.0000 
   C  19    1.0000     8.6650     7.3110     9.3603    10.0828     1.4142 
   C  20    1.0001     7.9776     5.8918     7.9585     9.0624     1.4143 
   C  21    7.1856     4.4192     1.0416     1.8001     3.9012     7.8345 
   C  22    9.3088     1.0416     4.4192     3.9012     1.8001    10.2545 
   C  23    8.2119     4.3972     1.8001     1.0416     3.3968     8.8730 
   C  24    9.8993     1.8001     4.3972     3.3968     1.0416    10.8134 
   C  25    1.7322     6.5677     4.9167     6.9683     7.8020     2.6459 
   C  26    2.6458     5.6232     4.3566     6.3472     6.9640     3.6056 
   C  27    4.3589     3.9234     3.0121     4.8341     5.2415     5.2915 
   C  28    1.7320     9.9795     8.2455    10.3148    11.2659     1.0000 
   C  29    1.7320     8.1551     7.2230     9.2226     9.7142     2.3941 
   C  30    1.7321     8.7304     6.3239     8.3604     9.6657     1.5060 
   C  31    1.7320     9.4701     7.1946     9.2397    10.4881     1.0000 
   C  32    1.7320     9.6633     8.2521    10.3107    11.0783     1.5059 
   C  33    1.7321     7.0247     4.9056     6.9744     8.0661     2.3942 
   C  34    3.0001     5.5511     4.9492     6.8309     7.1251     4.0000 
   C  35    2.6458     8.6314     5.8842     7.8587     9.3626     2.5036 
   C  36    2.6457    10.9135     9.0102    11.0755    12.1365     1.7320 
   C  37    2.6457     8.7306     8.0956    10.0595    10.3987     3.1196 
   C  38    2.6458     6.9012     4.3240     6.3644     7.7003     3.1196 
   C  39    2.6457    10.4498     8.0596    10.0818    11.4182     1.7320 
   C  40    2.6457    10.1537     9.0258    11.0656    11.6832     2.5035 
   C  41    2.9999    11.1314     8.9257    10.9677    12.2075     2.0000 
   C  42    2.9999     9.7222     8.9547    10.9494    11.3665     3.1622 
   C  43    3.0000     7.7591     4.8966     6.8603     8.4020     3.1623 
   H  44    6.4172     2.4608     1.4226     2.6807     3.1312     7.2761 
   H  45    5.7470     2.5212     2.8114     4.1485     4.0255     6.6942 
   H  46    6.5339     1.7409     2.7361     3.6832     3.2668     7.4737 
   H  47    7.9485     0.6200     3.8790     4.0933     2.6892     8.9119 
   H  48    5.9446     3.8790     0.6200     2.6892     4.0933     6.6800 
   H  49    9.9607     2.6893     3.7989     2.2495     0.6200    10.8090 
   H  50    9.2490     3.7989     2.6893     0.6200     2.2495     9.9873 
   H  51    7.0008     4.9986     1.4558     2.3594     4.5187     7.5880 
   H  52    9.6140     1.4558     4.9986     4.5187     2.3594    10.5759 
   H  53    8.6189     4.9675     2.3594     1.4559     3.8120     9.2373 
   H  54   10.5152     2.3594     4.9675     3.8120     1.4559    11.4316 
   H  55    2.1830     6.3037     4.3851     6.4490     7.4101     2.9968 
   H  56    1.4156     7.0686     5.1526     7.2206     8.2064     2.1998 
   H  57    2.6008     5.7553     4.0700     6.1105     6.9349     3.4849 
   H  58    3.5191     5.1022     3.0779     5.1295     6.0882     4.3318 
   H  59    1.8397     9.9114     8.3996    10.4639    11.2904     1.4158 
   H  60    1.8397     7.5356     6.6868     8.6653     9.1065     2.6815 
   H  61    1.8397     9.3118     6.9440     8.9796    10.2777     1.2564 
   H  62    1.8396     9.0656     6.6532     8.6853    10.0032     1.4158 
   H  63    1.8396    10.0160     8.3974    10.4652    11.3525     1.2563 
   H  64    1.8397     6.5706     4.7346     6.7971     7.7254     2.6815 
   H  65    3.1407    11.3952     9.5880    11.6556    12.6681     2.2901 
   H  66    3.1407     8.5165     8.1468    10.0614    10.2583     3.6973 
   H  67    3.1408     9.1609     6.2866     8.2128     9.8126     2.8388 
   H  68    3.1408    10.6678     8.1020    10.0893    11.5358     2.2901 
   H  69    3.1408    10.7734     9.6007    11.6475    12.2957     2.8387 
   H  70    3.1409     6.3551     3.7040     5.7461     7.0949     3.6974 
   H  71    3.6201     7.7950     4.7193     6.6062     8.2850     3.7557 
   H  72    3.6200    11.7318     9.4591    11.4893    12.7782     2.6200 
   H  73    3.6200    10.1080     9.4921    11.4682    11.8051     3.7556 
   H  74    3.1409     6.5309     6.3444     8.1785     8.2733     4.0602 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    8.0022     6.4210     0.0000 
   C  22    9.6954     9.0169     5.0547     0.0000 
   C  23    9.0129     7.4591     1.0416     4.8354     0.0000 
   C  24   10.3625     9.5189     4.8354     1.0416     4.4109     0.0000 
   C  25    2.3943     1.5060     5.6246     7.6093     6.6264     8.1749 
   C  26    3.1196     2.5036     5.1856     6.6634     6.1332     7.2730 
   C  27    4.8440     4.0664     3.9869     4.9649     4.8053     5.5436 
   C  28    1.5060     2.3942     8.8107    11.0183     9.8469    11.6258 
   C  29    1.0000     2.6458     8.0101     9.1662     8.9841     9.9016 
   C  30    2.6458     1.0000     6.7159     9.7615     7.7560    10.1955 
   C  31    2.3941     1.5060     7.6078    10.5075     8.6485    10.9834 
   C  32    1.0000     2.6458     8.9057    10.6926     9.9270    11.3625 
   C  33    2.6458     1.0000     5.4730     8.0606     6.5057     8.5372 
   C  34    3.1623     3.1623     5.8644     6.5686     6.7490     7.2931 
   C  35    3.6056     1.7320     6.1401     9.6405     7.1665     9.9781 
   C  36    2.5036     3.1197     9.5066    11.9543    10.5478    12.5337 
   C  37    1.7320     3.6056     8.9199     9.7142     9.8748    10.5084 
   C  38    3.6055     1.7320     4.7488     7.9137     5.7903     8.2764 
   C  39    3.1195     2.5036     8.4039    11.4852     9.4388    11.9403 
   C  40    1.7320     3.6055     9.7321    11.1660    10.7397    11.8950 
   C  41    3.1622     3.1623     9.3206    12.1720    10.3596    12.6807 
   C  42    2.0000     4.0000     9.7386    10.7097    10.7156    11.4957 
   C  43    4.0000     2.0000     5.1405     8.7527     6.1681     9.0464 
   H  44    7.0124     5.9318     2.4241     3.3854     2.9111     3.6535 
   H  45    6.1646     5.4820     3.8512     3.5620     4.4177     4.2006 
   H  46    6.9616     6.2385     3.7300     2.7822     4.1198     3.4040 
   H  47    8.2878     7.7245     4.7361     1.4558     4.8260     2.3593 
   H  48    6.6982     5.2735     1.4558     4.7361     2.3593     4.8260 
   H  49   10.5450     9.4462     3.9421     2.3593     3.2898     1.4558 
   H  50    9.9750     8.5783     2.3593     3.9421     1.4558     3.2898 
   H  51    7.8608     6.1830     0.6201     5.6622     1.4559     5.4554 
   H  52    9.9470     9.3762     5.6622     0.6201     5.4554     1.4559 
   H  53    9.4496     7.8277     1.4559     5.3471     0.6201     4.8461 
   H  54   10.9701    10.1388     5.3471     1.4559     4.8461     0.6201 
   H  55    2.9527     1.6769     5.0495     7.3421     6.0624     7.8450 
   H  56    2.2716     0.9207     5.7722     8.1090     6.7969     8.6316 
   H  57    3.2512     2.2267     4.8212     6.7958     5.8052     7.3293 
   H  58    4.2335     2.9742     3.8230     6.1282     4.8053     6.5657 
   H  59    1.2564     2.6816     9.0235    10.9440    10.0511    11.5969 
   H  60    1.4158     2.6008     7.5043     8.5461     8.4619     9.2842 
   H  61    2.6008     1.4158     7.3294    10.3459     8.3687    10.7964 
   H  62    2.6814     1.2563     7.0305    10.0974     8.0696    10.5336 
   H  63    1.4158     2.6009     8.9921    11.0520    10.0245    11.6842 
   H  64    2.6009     1.4158     5.4015     7.6111     6.4147     8.1387 
   H  65    2.8387     3.6974    10.1032    12.4340    11.1437    13.0392 
   H  66    2.2901     4.0601     9.0148     9.4763     9.9406    10.3083 
   H  67    4.0601     2.2901     6.4596    10.1604     7.4689    10.4622 
   H  68    3.6973     2.8388     8.3713    11.6958     9.3955    12.1034 
   H  69    2.2901     4.0602    10.2864    11.7860    11.3005    12.5134 
   H  70    4.0602     2.2901     4.1453     7.3569     5.1862     7.6898 
   H  71    4.6201     2.6200     4.8434     8.7623     5.8494     8.9857 
   H  72    3.7556     3.7556     9.8184    12.7716    10.8540    13.2674 
   H  73    2.6200     4.6201    10.2964    11.0787    11.2634    11.8936 
   H  74    2.8388     3.6974     7.2744     7.4996     8.1440     8.3203 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.9999     0.0000 
   C  27    2.6456     1.7320     0.0000 
   C  28    3.4642     4.3589     6.0828     0.0000 
   C  29    2.4495     2.8754     4.5020     2.4495     0.0000 
   C  30    2.4496     3.4252     4.8715     2.4496     3.4641     0.0000 
   C  31    3.0001     4.0000     5.5677     1.7320     3.3460     0.8966 
   C  32    3.3461     4.1144     5.8416     0.8965     1.7320     3.0000 
   C  33    0.8966     1.7527     3.1425     3.3461     3.0000     1.7320 
   C  34    1.7320     0.9999     1.9999     4.5826     2.6085     4.1469 
   C  35    2.8755     3.7417     4.9263     3.4253     4.3589     1.0000 
   C  36    4.3590     5.2915     7.0000     1.0000     3.4252     2.8755 
   C  37    3.4252     3.7416     5.2661     2.8754     1.0000     4.3589 
   C  38    1.7527     2.3108     3.2267     4.1144     4.0000     2.0000 
   C  39    4.0000     5.0000     6.5574     2.0000     4.1143     1.7527 
   C  40    4.1144     4.7602     6.4488     1.7526     2.0000     4.0000 
   C  41    4.5826     5.5677     7.2111     1.7320     4.1468     2.6085 
   C  42    4.1468     4.6039     6.1961     2.6084     1.7320     4.5826 
   C  43    2.6085     3.2870     4.1962     4.1469     4.5826     1.7320 
   H  44    4.6883     3.9012     2.2407     8.1473     6.7342     6.5582 
   H  45    4.0506     3.1022     1.4156     7.4597     5.7140     6.2773 
   H  46    4.8280     3.8917     2.1829     8.2506     6.5049     7.0049 
   H  47    6.2774     5.3069     3.6594     9.6410     7.7293     8.5214 
   H  48    4.3042     3.7740     2.5360     7.6256     6.6300     5.7201 
   H  49    8.2323     7.4265     5.7194    11.6900    10.2126    10.0066 
   H  50    7.5841     6.9511     5.4123    10.9347     9.8258     8.9745 
   H  51    5.5189     5.1859     4.1643     8.5769     7.9455     6.3946 
   H  52    7.9386     6.9715     5.3100    11.3064     9.3674    10.1542 
   H  53    7.0772     6.6368     5.3712    10.2216     9.4659     8.0601 
   H  54    8.7920     7.8860     6.1580    12.2408    10.4965    10.8148 
   H  55    0.6200     1.0813     2.4059     3.8918     3.0677     2.4738 
   H  56    0.6200     1.5967     3.1512     3.1022     2.5786     1.8327 
   H  57    0.8742     0.6201     1.8397     4.3318     3.1906     3.0575 
   H  58    1.8396     1.4158     1.4158     5.2330     4.1871     3.6382 
   H  59    3.5193     4.3318     6.0634     0.6200     2.0583     2.9210 
   H  60    2.0583     2.3303     3.9093     2.9210     0.6201     3.5191 
   H  61    2.9211     3.9164     5.4301     2.0583     3.5191     0.6201 
   H  62    2.7431     3.7289     5.2004     2.2901     3.5572     0.3382 
   H  63    3.5574     4.4114     6.1425     0.3381     2.2901     2.7431 
   H  64    0.3382     1.1439     2.6530     3.5573     2.7431     2.2901 
   H  65    4.8709     5.7745     7.4969     1.4158     3.6773     3.4938 
   H  66    3.6773     3.8362     5.2320     3.4937     1.4158     4.8708 
   H  67    3.4938     4.3603     5.5094     3.6774     4.8708     1.4158 
   H  68    4.3434     5.3371     6.8180     2.6200     4.6840     1.9464 
   H  69    4.6842     5.3616     7.0585     1.9464     2.6200     4.3434 
   H  70    1.9464     2.2322     2.8119     4.6841     4.3434     2.6200 
   H  71    3.1360     3.7195     4.4232     4.7303     5.1928     2.2901 
   H  72    5.1928     6.1810     7.8144     2.2901     4.7302     3.1360 
   H  73    4.7302     5.1356     6.6816     3.1360     2.2901     5.1928 
   H  74    2.6201     2.2901     3.3533     4.3434     1.9465     4.6842 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.4494     0.0000 
   C  33    2.4495     3.4641     0.0000 
   C  34    4.5826     4.1469     2.6084     0.0000 
   C  35    1.7527     4.0000     2.0000     4.6039     0.0000 
   C  36    2.0000     1.7526     4.1144     5.5678     3.7417     0.0000 
   C  37    4.1143     2.0000     4.0000     3.2870     5.2915     3.7416 
   C  38    2.8754     4.3589     1.0000     3.2869     1.7320     4.7603 
   C  39    1.0000     2.8753     3.4252     5.5678     2.3108     1.7320 
   C  40    3.4251     1.0000     4.3589     4.6040     5.0000     2.3107 
   C  41    1.7320     2.6083     4.1468     6.0000     3.2870     1.0000 
   C  42    4.1467     1.7320     4.5826     4.2427     5.5677     3.2869 
   C  43    2.6084     4.5826     1.7320     4.2426     1.0000     4.6039 
   H  44    7.3666     7.9993     4.9366     4.2301     6.3259     9.0078 
   H  45    6.9830     7.1645     4.5525     3.1101     6.2793     8.3924 
   H  46    7.7335     7.9614     5.2913     3.8981     6.9496     9.1781 
   H  47    9.2270     9.2814     6.7979     5.1426     8.4915    10.5921 
   H  48    6.5862     7.6357     4.2862     4.4143     5.3096     8.3925 
   H  49   10.8458    11.5361     8.4466     7.6390     9.6513    12.5410 
   H  50    9.8553    10.9276     7.5944     7.4119     8.4608    11.6949 
   H  51    7.2909     8.7313     5.2713     5.9424     5.7541     9.2265 
   H  52   10.8758    10.9386     8.4383     6.7946    10.0794    12.2578 
   H  53    8.9562    10.3439     6.8972     7.2910     7.4131    10.8868 
   H  54   11.6034    11.9700     9.1573     7.8885    10.5918    13.1510 
   H  55    3.1671     3.8704     0.7420     2.0295     2.6771     4.7288 
   H  56    2.4267     3.1348     0.4251     2.3451     2.2809     3.9317 
   H  57    3.7288     4.2150     1.3275     1.6200     3.2469     5.2100 
   H  58    4.4186     5.1817     1.9794     2.2900     3.5635     6.0633 
   H  59    2.2900     0.3382     3.5574     4.4187     3.9164     1.4157 
   H  60    3.5572     2.2901     2.7430     1.9917     4.3318     3.9164 
   H  61    0.3382     2.7430     2.2901     4.5610     1.4158     2.3304 
   H  62    0.6200     2.9209     2.0583     4.4186     1.1439     2.6200 
   H  63    2.0582     0.6200     3.5191     4.5610     3.7289     1.1438 
   H  64    2.9210     3.5191     0.6200     1.9917     2.6200     4.4114 
   H  65    2.6200     1.9464     4.6841     5.9770     4.3603     0.6200 
   H  66    4.6840     2.6200     4.3433     3.2322     5.7745     4.3602 
   H  67    1.9465     4.3433     2.6200     5.2233     0.6200     3.8363 
   H  68    1.4158     3.4937     3.6773     5.9770     2.2322     2.2901 
   H  69    3.6773     1.4158     4.8708     5.2233     5.3371     2.2321 
   H  70    3.4938     4.8708     1.4158     3.2321     2.2901     5.3616 
   H  71    3.1361     5.1928     2.2901     4.7015     1.4158     5.1357 
   H  72    2.2901     3.1360     4.7302     6.6201     3.7195     1.4158 
   H  73    4.7301     2.2901     5.1928     4.7016     6.1810     3.7194 
   H  74    4.8708     3.6774     3.4938     1.4159     5.3617     5.3371 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    5.0000     0.0000 
   C  39    4.7602     3.7416     0.0000 
   C  40    1.7320     5.2915     3.7416     0.0000 
   C  41    4.6038     4.6039     1.0000     3.2868     0.0000 
   C  42    1.0000     5.5677     4.6038     1.0000     4.2425     0.0000 
   C  43    5.5677     1.0000     3.2869     5.5677     4.2426     6.0000 
   H  44    7.5062     4.6236     8.3083     8.6592     9.0810     8.4356 
   H  45    6.3738     4.5553     7.9716     7.7009     8.6245     7.3452 
   H  46    7.1474     5.2179     8.7161     8.4945     9.3908     8.1245 
   H  47    8.2614     6.7603    10.2167     9.7290    10.8586     9.2578 
   H  48    7.5156     3.7207     7.4607     8.4162     8.3180     8.3619 
   H  49   10.9215     8.0226    11.7580    12.1682    12.5727    11.8812 
   H  50   10.6537     6.9799    10.6925    11.6777    11.5823    11.5504 
   H  51    8.8832     4.4727     8.0451     9.5925     8.9838     9.6620 
   H  52    9.8622     8.3480    11.8618    11.3652    12.5175    10.8615 
   H  53   10.3737     6.1287     9.7085    11.1806    10.6494    11.1944 
   H  54   11.0883     8.8928    12.5599    12.4922    13.3006    12.0784 
   H  55    4.0452     1.2639     4.1528     4.6832     4.8385     4.7565 
   H  56    3.5784     1.4228     3.4240     3.9979     4.0631     4.1800 
   H  57    4.1214     1.7194     4.7206     4.9570     5.3762     4.9175 
   H  58    5.1058     1.8385     5.3762     5.9488     6.1257     5.9159 
   H  59    2.3304     4.4114     2.6199     1.1438     2.2900     1.9916 
   H  60    1.4158     3.7288     4.4113     2.6200     4.5609     2.2901 
   H  61    4.3318     2.6200     1.1438     3.7288     1.9916     4.4186 
   H  62    4.4113     2.3304     1.4158     3.9163     2.2901     4.5608 
   H  63    2.6200     4.3318     2.3303     1.4158     1.9916     2.2901 
   H  64    3.7289     1.4158     3.9163     4.3318     4.5609     4.4186 
   H  65    3.8362     5.3616     2.2901     2.2321     1.4158     3.2321 
   H  66    0.6200     5.3371     5.3615     2.2901     5.2232     1.4158 
   H  67    5.7745     2.2901     2.2322     5.3371     3.2322     5.9770 
   H  68    5.3615     3.8362     0.6201     4.3602     1.4158     5.2232 
   H  69    2.2901     5.7745     3.8362     0.6201     3.2321     1.4158 
   H  70    5.3371     0.6201     4.3603     5.7745     5.2233     5.9770 
   H  71    6.1810     1.4158     3.7195     6.1810     4.7016     6.6200 
   H  72    5.1356     5.1356     1.4158     3.7194     0.6201     4.7015 
   H  73    1.4158     6.1810     5.1355     1.4158     4.7015     0.6201 
   H  74    2.2322     4.3604     5.7745     3.8362     5.9770     3.2321 

              C  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   H  44    5.4038     0.0000 
   H  45    5.4866     1.5092     0.0000 
   H  46    6.1135     1.3137     0.7971     0.0000 
   H  47    7.6582     2.5620     2.2455     1.5448     0.0000 
   H  48    4.3306     1.4574     2.5974     2.7006     4.0183     0.0000 
   H  49    8.6755     3.5440     4.5599     3.8218     3.3092     4.3450 
   H  50    7.4615     3.2218     4.6507     4.1250     4.3450     3.3092 
   H  51    4.7610     2.8784     4.2220     4.1918     5.2874     1.6658 
   H  52    9.2133     3.8999     3.8946     3.1494     1.6658     5.2874 
   H  53    6.4228     3.5272     5.0316     4.7397     5.4158     2.8787 
   H  54    9.6565     4.2694     4.8058     4.0088     2.8787     5.4158 
   H  55    2.2148     4.2798     3.8190     4.5664     6.0643     3.7672 
   H  56    2.1297     5.0766     4.5664     5.3282     6.8070     4.5330 
   H  57    2.7105     3.8164     3.2553     4.0149     5.4983     3.4636 
   H  58    2.7875     2.9577     2.7170     3.3947     4.9319     2.4675 
   H  59    4.5610     8.1965     7.4043     8.2005     9.5410     7.7811 
   H  60    4.4186     6.1471     5.1001     5.8895     7.1093     6.1031 
   H  61    2.2901     7.1653     6.8420     7.5805     9.0875     6.3400 
   H  62    1.9917     6.8964     6.6082     7.3387     8.8530     6.0511 
   H  63    4.4186     8.2453     7.5015     8.2959     9.6600     7.7777 
   H  64    2.2901     4.5983     4.0683     4.8301     6.3094     4.1173 
   H  65    5.2233     9.5444     8.8755     9.6662    11.0546     8.9691 
   H  66    5.9770     7.4563     6.2394     6.9927     8.0205     7.5858 
   H  67    1.4158     6.8185     6.8449     7.4976     9.0419     5.7324 
   H  68    3.2321     8.4542     8.2232     8.9468    10.4666     7.5177 
   H  69    5.9770     9.2625     8.3182     9.1122    10.3490     8.9883 
   H  70    1.4158     4.0367     4.0733     4.6988     6.2436     3.1010 
   H  71    0.6201     5.3823     5.6341     6.2065     7.7432     4.1917 
   H  72    4.7015     9.6562     9.2289     9.9917    11.4658     8.8561 
   H  73    6.6200     8.9219     7.7796     8.5482     9.6233     8.9059 
   H  74    5.2233     5.5331     4.2619     5.0067     6.0444     5.8215 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.9731     0.0000 
   H  51    4.5445     2.8788     0.0000 
   H  52    2.8788     4.5445     6.2667     0.0000 
   H  53    3.6205     1.6658     1.6658     5.9661     0.0000 
   H  54    1.6658     3.6205     5.9661     1.6658     5.2371     0.0000 
   H  55    7.8128     7.0676     4.9209     7.7095     6.4974     8.4647 
   H  56    8.6098     7.8401     5.6011     8.4610     7.2091     9.2509 
   H  57    7.3602     6.7244     4.7621     7.1496     6.2770     7.9478 
   H  58    6.4784     5.7460     3.7831     6.5384     5.2789     7.1856 
   H  59   11.7382    11.0823     8.8277    11.2014    10.4535    12.2068 
   H  60    9.6099     9.2641     7.4699     8.7482     8.9584     9.8782 
   H  61   10.6229     9.5934     6.9993    10.7282     8.6652    11.4161 
   H  62   10.3425     9.2985     6.6985    10.4879     8.3644    11.1529 
   H  63   11.7892    11.0846     8.7767    11.3233    10.4130    12.2967 
   H  64    8.1370     7.4153     5.2688     7.9629     6.8489     8.7577 
   H  65   13.0839    12.2754     9.8318    12.7197    11.4902    13.6546 
   H  66   10.7993    10.6440     9.0203     9.5889    10.4609    10.8753 
   H  67   10.0763     8.8047     6.0319    10.6132     7.6725    11.0722 
   H  68   11.8478    10.6925     7.9754    12.0962     9.6286    12.7213 
   H  69   12.7773    12.2613    10.1290    11.9847    11.7306    13.1111 
   H  70    7.4093     6.3622     3.8929     7.8073     5.5399     8.3045 
   H  71    8.5181     7.1934     4.4121     9.2504     6.0556     9.5871 
   H  72   13.1333    12.1013     9.4607    13.1230    11.1239    13.8875 
   H  73   12.3320    12.0645    10.2354    11.2025    11.7519    12.4673 
   H  74    8.8197     8.7458     7.3583     7.6334     8.6942     8.8902 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7971     0.0000 
   H  57    0.5869     1.3133     0.0000 
   H  58    1.3413     2.1354     1.0000     0.0000 
   H  59    4.0149     3.2553     4.3929     5.3421     0.0000 
   H  60    2.6744     2.3194     2.7097     3.6906     2.6018     0.0000 
   H  61    3.0243     2.3231     3.5992     4.2328     2.6017     3.6793 
   H  62    2.7987     2.1323     3.3799     3.9754     2.8059     3.6669 
   H  63    4.0218     3.2447     4.4308     5.3588     0.3012     2.8059 
   H  64    0.3522     0.4983     0.8153     1.6794     3.6671     2.3800 
   H  65    5.2734     4.4777     5.7335     6.6131     1.6199     4.2183 
   H  66    4.2915     3.9183     4.2858     5.2395     2.9501     1.6200 
   H  67    3.2927     2.8955     3.8586     4.1285     4.2184     4.8860 
   H  68    4.4183     3.7416     5.0000     5.5677     3.2400     4.9470 
   H  69    5.2383     4.5279     5.5370     6.5229     1.4231     3.2401 
   H  70    1.3490     1.7987     1.6122     1.3961     4.9471     4.0000 
   H  71    2.6793     2.7025     3.1163     3.0102     5.1621     5.0104 
   H  72    5.4323     4.6638     5.9770     6.7055     2.8059     5.1620 
   H  73    5.3442     4.7868     5.4796     6.4743     2.5162     2.8060 
   H  74    3.1206     3.1206     2.8737     3.6740     4.0001     1.4231 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.3012     0.0000 
   H  63    2.3800     2.6016     0.0000 
   H  64    2.8059     2.6017     3.6793     0.0000 
   H  65    2.9501     3.2400     1.4231     4.9470     0.0000 
   H  66    4.8860     4.9469     3.2400     4.0000     4.4417     0.0000 
   H  67    1.6200     1.4231     4.0000     3.2400     4.4418     6.2815 
   H  68    1.4231     1.6200     2.9501     4.2184     2.8059     5.9580 
   H  69    4.0000     4.2183     1.6200     4.8861     1.9898     2.8059 
   H  70    3.2401     2.9502     4.8861     1.6200     5.9581     5.6200 
   H  71    2.8060     2.5163     5.0105     2.8059     5.7556     6.5813 
   H  72    2.5162     2.8059     2.5162     5.1620     1.6200     5.7555 
   H  73    5.0104     5.1620     2.8059     5.0105     3.5792     1.6200 
   H  74    4.9471     4.8861     4.2184     2.9502     5.6200     1.9898 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    1.9899     0.0000 
   H  69    5.6200     4.4417     0.0000 
   H  70    2.8059     4.4418     6.2816     0.0000 
   H  71    1.6200     3.5794     6.5813     1.6200     0.0000 
   H  72    3.5793     1.6200     3.5793     5.7556     5.1195     0.0000 
   H  73    6.5813     5.7555     1.6200     6.5813     7.2401     5.1194 
   H  74    5.9581     6.2816     4.4418     4.4418     5.7557     6.5813 

              H  73      H  74
              ----------------------
   H  73    0.0000 
   H  74    3.5793     0.0000 



ATOMIC CHARGES
   S   1   -0.1373763256
   O   2   -0.4494404816
   O   3   -0.2264672095
   O   4   -0.4793073772
   O   5   -0.2488823252
   N   6   -0.2671120323
   C   7    0.0445939908
   C   8   -0.0290049350
   C   9   -0.0290049350
   C  10   -0.0137372205
   C  11   -0.0137372205
   C  12    0.1048365884
   C  13    0.0912609753
   C  14   -0.0573036677
   C  15   -0.0573036677
   C  16   -0.0537412211
   C  17   -0.0537412211
   C  18   -0.0227766802
   C  19   -0.0227766802
   C  20   -0.0227766802
   C  21   -0.0614457661
   C  22   -0.0614457661
   C  23   -0.0611669520
   C  24   -0.0611669520
   C  25    0.0240887162
   C  26    0.1319826407
   C  27    0.4009714625
   C  28   -0.0566118181
   C  29   -0.0566118181
   C  30   -0.0566118181
   C  31   -0.0566118181
   C  32   -0.0566118181
   C  33   -0.0566118181
   C  34    0.3261668595
   C  35   -0.0614387353
   C  36   -0.0614387353
   C  37   -0.0614387353
   C  38   -0.0614387353
   C  39   -0.0614387353
   C  40   -0.0614387353
   C  41   -0.0617401426
   C  42   -0.0617401426
   C  43   -0.0617401426
   H  44    0.0430859789
   H  45    0.0707292460
   H  46    0.0707292460
   H  47    0.0620668707
   H  48    0.0620668707
   H  49    0.0623704729
   H  50    0.0623704729
   H  51    0.0617671145
   H  52    0.0617671145
   H  53    0.0617762859
   H  54    0.0617762859
   H  55    0.0400307028
   H  56    0.0400307028
   H  57    0.0623508669
   H  58    0.1528763014
   H  59    0.0620919284
   H  60    0.0620919284
   H  61    0.0620919284
   H  62    0.0620919284
   H  63    0.0620919284
   H  64    0.0620919284
   H  65    0.0617672195
   H  66    0.0617672195
   H  67    0.0617672195
   H  68    0.0617672195
   H  69    0.0617672195
   H  70    0.0617672195
   H  71    0.0617583616
   H  72    0.0617583616
   H  73    0.0617583616
   H  74    0.2951133274


BOND ANGLES
  13    1   25   C3   S3   C3    119.998
  12    2   27   C3   O3   C2    119.996
  34    4   74   C2   O3   HO    119.997
  26    6   27   C3  Nam   C2    120.001
  26    6   58   C3  Nam   HC    119.997
  27    6   58   C2  Nam   HC    120.002
   8    7    9  Car   C3  Car    108.001
   8    7   12  Car   C3   C3    126.001
   8    7   44  Car   C3   HC     62.996
   9    7   12  Car   C3   C3    125.998
   9    7   44  Car   C3   HC    170.997
  12    7   44   C3   C3   HC     63.005
   7    8   10   C3  Car  Car    108.003
   7    8   15   C3  Car  Car    131.118
  10    8   15  Car  Car  Car    120.879
   7    9   11   C3  Car  Car    107.994
   7    9   14   C3  Car  Car    131.121
  11    9   14  Car  Car  Car    120.885
   8   10   11  Car  Car  Car    107.998
   8   10   16  Car  Car  Car    120.887
  11   10   16  Car  Car  Car    131.115
   9   11   10  Car  Car  Car    108.004
   9   11   17  Car  Car  Car    120.877
  10   11   17  Car  Car  Car    131.119
   2   12    7   O3   C3   C3    119.996
   2   12   45   O3   C3   HC     80.009
   2   12   46   O3   C3   HC    160.007
   7   12   45   C3   C3   HC    159.996
   7   12   46   C3   C3   HC     79.997
  45   12   46   HC   C3   HC     79.999
   1   13   18   S3   C3  Car    179.974
   1   13   19   S3   C3  Car     89.997
   1   13   20   S3   C3  Car     90.000
  18   13   19  Car   C3  Car     90.000
  18   13   20  Car   C3  Car     90.003
  19   13   20  Car   C3  Car    179.974
   9   14   22  Car  Car  Car    119.559
   9   14   47  Car  Car   HC    120.214
  22   14   47  Car  Car   HC    120.227
   8   15   21  Car  Car  Car    119.559
   8   15   48  Car  Car   HC    120.214
  21   15   48  Car  Car   HC    120.227
  10   16   23  Car  Car  Car    119.557
  10   16   50  Car  Car   HC    120.222
  23   16   50  Car  Car   HC    120.221
  11   17   24  Car  Car  Car    119.561
  11   17   49  Car  Car   HC    120.218
  24   17   49  Car  Car   HC    120.221
  13   18   28   C3  Car  Car    120.001
  13   18   31   C3  Car  Car    119.999
  28   18   31  Car  Car  Car    120.001
  13   19   29   C3  Car  Car    120.001
  13   19   32   C3  Car  Car    119.999
  29   19   32  Car  Car  Car    120.001
  13   20   30   C3  Car  Car    119.998
  13   20   33   C3  Car  Car    120.001
  30   20   33  Car  Car  Car    120.001
  15   21   23  Car  Car  Car    119.558
  15   21   51  Car  Car   HC    120.215
  23   21   51  Car  Car   HC    120.227
  14   22   24  Car  Car  Car    119.558
  14   22   52  Car  Car   HC    120.215
  24   22   52  Car  Car   HC    120.227
  16   23   21  Car  Car  Car    119.560
  16   23   53  Car  Car   HC    120.219
  21   23   53  Car  Car   HC    120.221
  17   24   22  Car  Car  Car    119.560
  17   24   54  Car  Car   HC    120.219
  22   24   54  Car  Car   HC    120.221
   1   25   26   S3   C3   C3    119.996
   1   25   55   S3   C3   HC    159.996
   1   25   56   S3   C3   HC     79.997
  26   25   55   C3   C3   HC     80.009
  26   25   56   C3   C3   HC    160.007
  55   25   56   HC   C3   HC     79.999
   6   26   25  Nam   C3   C3    119.996
   6   26   34  Nam   C3   C2    119.996
   6   26   57  Nam   C3   HC     60.003
  25   26   34   C3   C3   C2    120.008
  25   26   57   C3   C3   HC     59.993
  34   26   57   C2   C3   HC    179.974
   2   27    3   O3   C2   O2    120.001
   2   27    6   O3   C2  Nam    120.001
   3   27    6   O2   C2  Nam    119.999
  18   28   36  Car  Car  Car    120.001
  18   28   59  Car  Car   HC    120.002
  36   28   59  Car  Car   HC    119.998
  19   29   37  Car  Car  Car    120.001
  19   29   60  Car  Car   HC    119.997
  37   29   60  Car  Car   HC    120.002
  20   30   35  Car  Car  Car    120.001
  20   30   61  Car  Car   HC    119.997
  35   30   61  Car  Car   HC    120.002
  18   31   39  Car  Car  Car    119.999
  18   31   62  Car  Car   HC    120.001
  39   31   62  Car  Car   HC    120.001
  19   32   40  Car  Car  Car    119.999
  19   32   63  Car  Car   HC    120.001
  40   32   63  Car  Car   HC    120.001
  20   33   38  Car  Car  Car    119.999
  20   33   64  Car  Car   HC    120.001
  38   33   64  Car  Car   HC    120.001
   4   34    5   O3   C2   O2    119.996
   4   34   26   O3   C2   C3    119.996
   5   34   26   O2   C2   C3    120.008
  30   35   43  Car  Car  Car    119.999
  30   35   67  Car  Car   HC    120.001
  43   35   67  Car  Car   HC    120.001
  28   36   41  Car  Car  Car    119.999
  28   36   65  Car  Car   HC    120.001
  41   36   65  Car  Car   HC    120.001
  29   37   42  Car  Car  Car    119.999
  29   37   66  Car  Car   HC    120.001
  42   37   66  Car  Car   HC    120.001
  33   38   43  Car  Car  Car    120.001
  33   38   70  Car  Car   HC    120.002
  43   38   70  Car  Car   HC    119.997
  31   39   41  Car  Car  Car    120.001
  31   39   68  Car  Car   HC    120.002
  41   39   68  Car  Car   HC    119.997
  32   40   42  Car  Car  Car    120.001
  32   40   69  Car  Car   HC    120.002
  42   40   69  Car  Car   HC    119.997
  36   41   39  Car  Car  Car    120.001
  36   41   72  Car  Car   HC    120.002
  39   41   72  Car  Car   HC    119.997
  37   42   40  Car  Car  Car    120.001
  37   42   73  Car  Car   HC    120.002
  40   42   73  Car  Car   HC    119.997
  35   43   38  Car  Car  Car    120.001
  35   43   71  Car  Car   HC    120.002
  38   43   71  Car  Car   HC    119.997


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


CHIRAL ATOMS
  69   40   42   73      0.026