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Cefoselis sulfate
Cefoselis sulfate ID: API-27691
CAS:122841-12-7
Supplier:APIchem

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SMILES:S1[C@H]2N(C(=O)C2NC(=O)/C(=N/OC)/c2nc(sc2)N)C(=C(C1)Cn1n(CCO)c(=N)cc1)C(=O)O.S(=O)(=O)(O)O	ChemMol.com
FORMULA: C19H24N8O10S3
MASS: 620.6365
EXACT MASS: 620.0777520
INTERATOMIC DISTANCES

              S   1      S   2      S   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    6.8520     0.0000 
   S   3    6.9363     8.2276     0.0000 
   O   4    3.3987     5.0431     9.0455     0.0000 
   O   5    3.6055     8.6751    10.5411     3.6786     0.0000 
   O   6    3.6054     7.1821    10.2898     2.1435     1.7321     0.0000 
   O   7    3.9388     3.3805     8.1108     1.7186     5.2955     3.8539 
   O   8    2.3040     8.3625     5.7625     5.6765     5.3402     5.7837 
   O   9    5.2468     2.8220     5.4573     5.0193     8.0643     6.9829 
   O  10    6.7053     7.2939     1.0000     8.4846    10.2939     9.8857 
   O  11    7.2982     9.1753     1.0000     9.6775    10.8751    10.7718 
   O  12    5.9896     7.9466     1.0000     8.2664     9.5891     9.4046 
   O  13    7.8961     8.6161     1.0000     9.8646    11.5013    11.1943 
   N  14    1.7320     6.2929     8.2948     1.8561     2.6457     1.9999 
   N  15    2.5887     4.2636     6.6433     2.4254     5.0655     4.0892 
   N  16    3.0000     9.6410     9.2345     5.2268     2.6456     3.9999 
   N  17    2.7495     9.5891     8.4074     5.5515     3.5128     4.6585 
   N  18    4.1337    10.9223     8.3196     7.2426     5.2267     6.4403 
   N  19    4.3112     3.0608     5.7066     4.0935     7.0646     6.0068 
   N  20    5.6035     1.6180     8.3521     3.4410     7.0983     5.5731 
   N  21    7.3152     1.7820     9.8343     4.7280     8.3828     6.7306 
   C  22    1.0000     6.0506     7.2982     2.4229     3.4640     2.9999 
   C  23    1.9388     5.0579     7.2745     1.8561     4.0663     3.1688 
   C  24    2.4032     5.3477     8.2817     0.9999     3.3901     2.2360 
   C  25    2.0000     7.2755     8.8989     2.5886     1.7320     1.7320 
   C  26    1.7321     7.9546     8.6046     3.5189     1.9999     2.6457 
   C  27    1.0001     7.7643     7.6485     3.8481     2.9999     3.4640 
   C  28    2.6458     8.9223     9.3502     4.3172     1.7320     3.0000 
   C  29    2.9999     7.6762     9.8857     2.6974     1.0001     1.0000 
   C  30    3.5467     3.3317     7.1111     2.3741     5.6047     4.3735 
   C  31    3.9959    10.6210    10.0255     6.0993     3.0883     4.6586 
   C  32    1.9663     8.7999     7.4623     5.1238     3.8233     4.6266 
   C  33    3.6928    10.5448     8.7695     6.5471     4.2636     5.5614 
   C  34    4.3397    11.1391     9.7640     6.8416     4.0554     5.5614 
   C  35    4.3036     2.5876     6.6920     3.3277     6.5983     5.3672 
   C  36    2.4498     9.0247     6.7236     5.8128     4.8207     5.5450 
   C  37    5.2344     1.6180     7.3632     3.7186     7.2312     5.8492 
   C  38    6.0836     1.0001     7.2760     4.7147     8.2258     6.8482 
   C  39    6.5941     0.9999     8.8366     4.3604     8.0361     6.4649 
   C  40    5.5312     3.6927     4.5349     5.8203     8.6258     7.6835 
   H  41    1.1310     5.7524     6.4622     2.9425     4.2904     3.8276 
   H  42    1.6370     5.2158     6.6944     2.4762     4.3641     3.6580 
   H  43    1.5967     8.3836     7.9594     4.3625     2.9560     3.7220 
   H  44    1.0813     7.9230     7.1708     4.3185     3.5889     4.0761 
   H  45    2.5507     4.4272     6.0269     3.0282     5.4197     4.5821 
   H  46    2.8113     8.6911     9.6724     3.9223     1.1266     2.4267 
   H  47    3.2657     9.4440     9.9361     4.7178     1.6278     3.1671 
   H  48    4.4238    10.8982    10.6166     6.2278     2.9448     4.6134 
   H  49    1.4401     8.2193     7.0007     4.7457     3.9303     4.4992 
   H  50    1.6706     8.5083     7.7933     4.5995     3.2297     4.0100 
   H  51    4.9522    11.7586    10.1868     7.4427     4.5404     6.1020 
   H  52    4.2100     8.9775    11.1460     3.9386     0.6200     1.8397 
   H  53    2.8892     9.5853     7.2412     6.1704     4.7921     5.6977 
   H  54    3.0018     9.4034     6.4877     6.3891     5.4185     6.1649 
   H  55    4.7531    11.5397     8.7010     7.8376     5.6753     6.9645 
   H  56    6.1868     1.4537     6.7769     5.1388     8.5559     7.2495 
   H  57    2.8734     8.6047     5.3230     6.2064     5.9571     6.3927 
   H  58    4.9598     3.9979     4.3092     5.5004     8.1388     7.2764 
   H  59    5.7879     4.2613     3.9818     6.3454     9.0121     8.1493 
   H  60    6.1120     3.4725     4.8300     6.1860     9.1288     8.1175 
   H  61    7.9043     1.9172    10.1241     5.3475     8.9992     7.3412 
   H  62    7.2218     2.3265    10.1915     4.4242     8.0297     6.3460 
   H  63    6.9604     9.3283     1.4158     9.4993    10.5048    10.4869 
   H  64    7.1962     7.2373     1.4157     8.7986    10.7652    10.2855 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.9434     0.0000 
   O   9    3.4641     6.1439     0.0000 
   O  10    7.4182     5.8594     4.5644     0.0000 
   O  11    8.8623     5.8378     6.3821     2.0000     0.0000 
   O  12    7.4570     4.7626     5.1277     1.4142     1.4142     0.0000 
   O  13    8.8296     6.7624     5.9390     1.4142     1.4142     2.0000 
   N  14    2.9818     4.0259     5.4230     7.9153     8.7724     7.4050 
   N  15    1.7321     4.3114     3.0000     6.0602     7.3171     5.9030 
   N  16    6.4241     3.5129     8.2432     9.2262     9.3502     8.2367 
   N  17    6.5293     2.6457     7.9272     8.4681     8.4652     7.4074 
   N  18    8.0603     2.9190     8.9517     8.5883     8.1653     7.3456 
   N  19    2.6458     5.4185     1.0000     4.9123     6.5574     5.2099 
   N  20    1.8366     7.3825     2.9963     7.5112     9.2248     7.8860 
   N  21    3.4093     9.1580     4.3772     8.9348    10.7516     9.4618 
   C  22    2.9850     3.2536     4.7678     6.9363     7.7727     6.4053 
   C  23    2.0000     4.0252     4.0000     6.7841     7.8620     6.4573 
   C  24    1.9952     4.6766     4.7678     7.7900     8.8593     7.4578 
   C  25    3.9339     4.0685     6.3939     8.6046     9.2920     7.9681 
   C  26    4.6990     3.3577     6.7587     8.4195     8.8989     7.6380 
   C  27    4.7010     2.3775     6.2453     7.5066     7.9153     6.6732 
   C  28    5.6272     3.8234     7.7559     9.2345     9.5697     8.3663 
   C  29    4.2961     5.0173     7.1104     9.5695    10.2898     8.9608 
   C  30    1.0000     5.3056     2.6457     6.4210     7.8680     6.4654 
   C  31    7.3737     4.2636     9.2413    10.0764    10.0741     9.0255 
   C  32    5.8848     1.7321     7.0026     7.4894     7.5683     6.4632 
   C  33    7.5218     3.0883     8.7826     8.9348     8.7165     7.7763 
   C  34    7.9895     4.0554     9.5434     9.9127     9.7165     8.7695 
   C  35    1.7321     5.7909     1.7320     5.9102     7.5256     6.1603 
   C  36    6.3501     1.0000     6.9678     6.8520     6.7426     5.7254 
   C  37    2.0000     6.7894     2.0000     6.5142     8.2462     6.9213 
   C  38    2.9964     7.4587     1.8365     6.3596     8.2119     6.9639 
   C  39    2.8220     8.3206     3.3805     7.9417     9.7519     8.4623 
   C  40    4.3589     6.0475     1.0000     3.6102     5.4860     4.2996 
   H  41    3.0308     2.9175     4.1375     6.0871     6.9619     5.5826 
   H  42    2.4283     3.5171     3.8067     6.2376     7.2611     5.8606 
   H  43    5.2991     2.4192     6.8404     7.8835     8.1580     6.9704 
   H  44    5.0059     1.7626     6.1999     7.0865     7.3907     6.1846 
   H  45    2.2901     3.9704     2.7431     5.4585     6.6972     5.2830 
   H  46    5.3456     4.2869     7.7159     9.4994     9.9434     8.7005 
   H  47    6.1160     4.3437     8.3536     9.8382    10.1322     8.9483 
   H  48    7.5981     4.8590     9.6463    10.6468    10.6804     9.6168 
   H  49    5.3787     1.4156     6.3842     6.9751     7.1671     6.0062 
   H  50    5.4765     2.1829     6.8800     7.7490     7.9640     6.8001 
   H  51    8.6074     4.5405    10.1422    10.3778    10.0916     9.1983 
   H  52    5.6138     5.9571     8.5239    10.8841    11.4894    10.1978 
   H  53    6.8249     1.5968     7.5752     7.4123     7.2060     6.2475 
   H  54    6.8482     1.0813     7.2241     6.7029     6.4227     5.4997 
   H  55    8.6775     3.4691     9.5460     9.0213     8.4871     7.7425 
   H  56    3.4279     7.3865     1.4354     5.8403     7.7295     6.5209 
   H  57    6.3622     0.6199     6.2506     5.5036     5.3271     4.3280 
   H  58    4.1517     5.4276     1.1766     3.4515     5.2178     3.9512 
   H  59    4.9341     6.0703     1.6201     3.0335     4.9504     3.8277 
   H  60    4.6403     6.6674     1.1766     3.8631     5.8082     4.7042 
   H  61    4.0156     9.7068     4.6812     9.2006    11.0608     9.8026 
   H  62    3.2831     9.1641     4.7526     9.3159    11.0881     9.7701 
   H  63    8.7856     5.3719     6.5122     2.3716     0.6201     1.3894 
   H  64    7.6414     6.4470     4.6006     0.6200     2.3715     2.0194 

              O  13      N  14      N  15      N  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    9.2071     0.0000 
   N  15    7.4445     2.4230     0.0000 
   N  16   10.2327     3.4641     5.4539     0.0000 
   N  17    9.4074     3.7046     5.3311     1.0001     0.0000 
   N  18    9.2991     5.3865     6.6796     2.5876     1.7820     0.0000 
   N  19    6.3236     4.4230     2.0000     7.2949     7.0261     8.1421 
   N  20    8.9064     4.8126     3.0884     8.2348     8.2814     9.7334 
   N  21   10.2908     6.3473     4.8530     9.8096     9.9385    11.4483 
   C  22    8.2158     1.0000     1.8562     3.6055     3.5686     5.0777 
   C  23    8.1326     1.4231     1.0000     4.5838     4.5769     6.0646 
   C  24    9.1407     1.0083     1.8562     4.4724     4.6846     6.3275 
   C  25    9.8433     1.0000     3.3989     2.6458     3.0883     4.8529 
   C  26    9.5781     1.7321     3.8482     1.7320     2.0885     3.8542 
   C  27    8.6295     2.0000     3.5189     2.0000     1.8365     3.4092 
   C  28   10.3373     2.6458     4.8466     1.0000     1.7820     3.5201 
   C  29   10.8240     1.7320     4.1204     3.0000     3.6778     5.4573 
   C  30    7.8316     3.0503     1.0001     6.3146     6.2660     7.6624 
   C  31   11.0255     4.3966     6.4498     1.0000     1.6181     2.5876 
   C  32    8.4616     3.2789     4.5397     1.7821     0.9999     2.1755 
   C  33    9.7640     4.7031     6.2815     1.6181     1.0000     0.9999 
   C  34   10.7596     5.0580     6.8994     1.6181     1.6181     1.7819 
   C  35    7.3223     4.0187     1.7320     7.1839     7.0523     8.3396 
   C  36    7.7222     4.0225     4.8373     2.6767     1.7320     1.9908 
   C  37    7.9075     4.7522     2.6458     8.0460     7.9735     9.3083 
   C  38    7.7060     5.7222     3.5128     8.9596     8.8329    10.0907 
   C  39    9.3038     5.8033     4.0554     9.2329     9.2800    10.7200 
   C  40    4.9642     5.9852     3.6055     8.5180     8.0914     8.9373 
   H  41    7.3726     1.8345     1.4995     4.1083     3.8761     5.1802 
   H  42    7.5687     1.7540     0.9545     4.5173     4.3766     5.7481 
   H  43    8.9508     2.5068     4.1386     1.4332     1.2303     2.8834 
   H  44    8.1604     2.5069     3.6603     2.1944     1.7277     3.0563 
   H  45    6.8364     2.7841     0.6200     5.5232     5.2874     6.5086 
   H  46   10.6495     2.4060     4.7475     1.5967     2.3986     4.1398 
   H  47   10.9261     3.1512     5.4233     1.0812     2.0509     3.6583 
   H  48   11.6165     4.6191     6.7915     1.4537     2.2160     3.1609 
   H  49    7.9966     2.9428     3.9687     2.2511     1.5968     2.7118 
   H  50    8.7881     2.7440     4.2499     1.4934     1.0812     2.6442 
   H  51   11.1773     5.6699     7.5168     2.2160     2.2161     1.9763 
   H  52   12.1026     3.1407     5.5360     3.1407     4.0543     5.7277 
   H  53    8.2364     4.3389     5.3676     2.4139     1.4156     1.3769 
   H  54    7.4789     4.6192     5.2803     3.1692     2.1828     1.9075 
   H  55    9.6679     5.9818     7.2990     3.0317     2.3266     0.6200 
   H  56    7.1646     5.9938     3.6765     9.1226     8.9291    10.1019 
   H  57    6.3195     4.6042     4.6843     4.0544     3.1407     3.1093 
   H  58    4.8503     5.5117     3.1878     7.9351     7.4885     8.3179 
   H  59    4.3655     6.3877     4.0601     8.7417     8.2527     8.9845 
   H  60    5.1506     6.4833     4.0750     9.1057     8.6967     9.5568 
   H  61   10.5310     6.9633     5.4144    10.4244    10.5426    12.0379 
   H  62   10.6901     6.1299     4.8560     9.5908     9.7794    11.3407 
   H  63    2.0195     8.4934     7.1852     8.8820     7.9767     7.6058 
   H  64    1.3894     8.3352     6.3756     9.7810     9.0415     9.1973 

              N  19      N  20      N  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20    2.6767     0.0000 
   N  21    4.3155     1.7820     0.0000 
   C  22    3.7820     4.7129     6.3860     0.0000 
   C  23    3.0000     3.7046     5.3865     1.0083     0.0000 
   C  24    3.7820     3.8317     5.3401     1.4230     1.0083     0.0000 
   C  25    5.3950     5.7704     7.2475     1.7320     2.4033     1.9388 
   C  26    5.7784     6.5182     8.0783     2.0000     2.9186     2.7404 
   C  27    5.3038     6.4449     8.1088     1.7321     2.7404     2.9186 
   C  28    6.7773     7.4582     8.9720     3.0000     3.9075     3.6403 
   C  29    6.1127     6.1030     7.4183     2.6456     3.1279     2.3980 
   C  30    1.7321     2.0886     3.8542     2.7189     1.7320     2.2198 
   C  31    8.2946     9.1949    10.7402     4.5982     5.5677     5.4010 
   C  32    6.1287     7.5697     9.2756     2.9024     3.8901     4.1809 
   C  33    7.9104     9.2624    10.9303     4.5513     5.5586     5.6846 
   C  34    8.6362     9.7805    11.3893     5.0902     6.0918     6.0647 
   C  35    1.0000     1.7821     3.5202     3.5807     2.6457     3.2181 
   C  36    6.1779     7.9235     9.6751     3.4492     4.3609     4.8307 
   C  37    1.7321     1.0000     2.5876     4.4461     3.4641     3.8520 
   C  38    2.0886     1.6181     2.5877     5.3541     4.3965     4.8415 
   C  39    3.3318     1.0000     1.0000     5.7114     4.7031     4.8152 
   C  40    1.7320     3.9959     5.3284     5.2168     4.5826     5.4478 
   H  41    3.1878     4.5736     6.3215     0.8500     1.1367     1.9892 
   H  42    2.8221     3.9892     5.7279     0.9611     0.6201     1.5984 
   H  43    5.9079     7.0559     8.7083     2.3451     3.3528     3.4688 
   H  44    5.3002     6.6846     8.3923     2.0295     3.0085     3.3518 
   H  45    1.7733     3.4316     5.2134     2.0320     1.4157     2.3784 
   H  46    6.7233     7.1821     8.6296     2.9561     3.7693     3.3516 
   H  47    7.3706     7.9521     9.4192     3.5888     4.4672     4.1209 
   H  48    8.6838     9.4313    10.9225     4.9358     5.8723     5.6064 
   H  49    5.5156     7.0241     8.7484     2.4224     3.3787     3.7724 
   H  50    5.9646     7.2115     8.8833     2.5007     3.5077     3.6865 
   H  51    9.2417    10.4000    12.0056     5.7100     6.7118     6.6774 
   H  52    7.5269     7.3796     8.5703     4.0130     4.5436     3.7884 
   H  53    6.7719     8.4439    10.1815     3.8739     4.8258     5.2095 
   H  54    6.4873     8.3672    10.1324     4.0002     4.8765     5.3999 
   H  55    8.7469    10.3534    12.0672     5.6939     6.6828     6.9317 
   H  56    1.9696     2.2159     3.1609     5.5326     4.6190     5.1666 
   H  57    5.6000     7.7152     9.4967     3.7900     4.4983     5.2083 
   H  58    1.5200     4.0597     5.5338     4.7005     4.1338     5.0439 
   H  59    2.2901     4.6157     5.9262     5.5676     5.0105     5.9153 
   H  60    2.1114     4.0276     5.1894     5.7535     5.0675     5.8893 
   H  61    4.7309     2.3266     0.6200     6.9846     5.9818     5.9567 
   H  62    4.5737     1.9171     0.6199     6.2632     5.2831     5.1230 
   H  63    6.5940     9.2707    10.8512     7.4980     7.6617     8.6459 
   H  64    5.0655     7.5880     8.9268     7.3700     7.1514     8.1503 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    1.7321     1.0000     0.0000 
   C  28    1.7321     1.0000     1.7320     0.0000 
   C  29    0.9999     1.7320     2.6457     2.0000     0.0000 
   C  30    4.0500     4.6465     4.4360     5.6292     4.6167     0.0000 
   C  31    3.5129     2.6767     2.9963     1.7820     3.6779     7.2997 
   C  32    2.9191     1.9908     1.2791     2.1756     3.7213     5.5098 
   C  33    4.0555     3.0608     2.8220     2.5877     4.5663     7.2316 
   C  34    4.2637     3.3317     3.3805     2.5876     4.5663     7.8079 
   C  35    5.0179     5.5570     5.2489     6.5505     5.6131     1.0000 
   C  36    3.8169     2.9449     2.0950     3.1718     4.6745     5.8356 
   C  37    5.7471     6.3766     6.1519     7.3558     6.2325     1.7320 
   C  38    6.7205     7.3150     7.0308     8.3024     7.2278     2.6766 
   C  39    6.7527     7.5142     7.4435     8.4489     7.0468     3.0608 
   C  40    6.9144     7.1547     6.5255     8.1349     7.7082     3.4641 
   H  41    2.5622     2.6687     2.1163     3.6499     3.4939     2.4891 
   H  42    2.6429     2.9566     2.5668     3.9560     3.4838     1.9150 
   H  43    2.0296     1.0812     0.6199     1.4156     2.8113     5.0545 
   H  44    2.3452     1.5968     0.6201     2.1830     3.2657     4.6262 
   H  45    3.7082     4.0161     3.5364     5.0128     4.5136     1.4158 
   H  46    1.4156     1.0812     2.0295     0.6199     1.4332     5.4519 
   H  47    2.1829     1.5967     2.3450     0.6199     2.1943     6.1755 
   H  48    3.6766     2.9537     3.4279     1.9763     3.6730     7.5993 
   H  49    2.7673     1.9656     1.0352     2.4211     3.6673     4.9506 
   H  50    2.3114     1.3710     0.7771     1.6410     3.1013     5.1871 
   H  51    4.8591     3.9407     3.9982     3.1609     5.1140     8.4274 
   H  52    2.2900     2.6199     3.6199     2.2900     1.4158     6.0069 
   H  53    3.9982     3.0539     2.3467     3.0800     4.7754     6.3606 
   H  54    4.4364     3.5623     2.7120     3.7463     5.2930     6.2802 
   H  55    5.4144     4.4143     4.0155     4.0024     5.9729     8.2823 
   H  56    6.9933     7.5216     7.1595     8.5180     7.5645     2.9537 
   H  57    4.6825     3.9772     2.9972     4.4210     5.6356     5.6626 
   H  58    6.4162     6.6086     5.9488     7.5803     7.2423     3.1995 
   H  59    7.2876     7.4573     6.7680     8.4212     8.1186     4.0131 
   H  60    7.4309     7.7120     7.1094     8.6983     8.1944     3.8121 
   H  61    7.8666     8.6936     8.7107     9.5904     8.0366     4.4144 
   H  62    6.9894     7.8601     7.9644     8.7210     7.0851     3.8748 
   H  63    8.9603     8.5156     7.5230     9.1467     9.9601     7.8020 
   H  64    9.0611     8.9203     8.0258     9.7570    10.0130     6.6538 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.5876     0.0000 
   C  33    1.6181     1.7820     0.0000 
   C  34    1.0000     2.5876     1.0000     0.0000 
   C  35    8.1784     6.2317     7.9909     8.6287     0.0000 
   C  36    3.3317     1.0000     2.0885     3.0607     6.4371     0.0000 
   C  37    9.0317     7.1821     8.9272     9.5297     1.0001     7.4223 
   C  38    9.9518     8.0018     9.7669    10.4107     1.7820     8.1624 
   C  39   10.1907     8.5603    10.2596    10.7804     2.5876     8.8921 
   C  40    9.5035     7.1249     8.8799     9.7061     2.6457     6.9484 
   H  41    5.1077     3.0479     4.8051     5.4705     3.1862     3.3536 
   H  42    5.5157     3.5958     5.3291     5.9467     2.6821     3.9491 
   H  43    2.4144     0.9100     2.2259     2.7607     5.8681     1.8809 
   H  44    3.1433     0.8851     2.6303     3.3436     5.3618     1.5193 
   H  45    6.5231     4.4253     6.1990     6.8882     1.8397     4.5975 
   H  46    2.2510     2.7118     3.2016     3.1347     6.4074     3.7116 
   H  47    1.4934     2.6441     2.6729     2.4337     7.1129     3.6169 
   H  48    0.6199     3.1609     2.2160     1.4537     8.5082     3.9406 
   H  49    3.1348     0.6201     2.3986     3.2017     5.6430     1.0812 
   H  50    2.4338     0.6200     2.0509     2.6729     5.9718     1.5967 
   H  51    1.4537     3.1610     1.4537     0.6200     9.2453     3.5404 
   H  52    3.4493     4.4209     4.7469     4.4416     7.0061     5.4202 
   H  53    2.9195     1.0813     1.5290     2.5233     6.9986     0.6200 
   H  54    3.7158     1.5967     2.2946     3.2945     6.8221     0.6200 
   H  55    2.8490     2.7929     1.4157     1.9171     8.9561     2.5782 
   H  56   10.1207     8.0598     9.8376    10.5265     1.9762     8.1443 
   H  57    4.7470     2.2900     3.4493     4.4415     6.0641     1.4158 
   H  58    8.9163     6.5174     8.2677     9.1012     2.5120     6.3293 
   H  59    9.7144     7.2691     8.9958     9.8567     3.2380     7.0084 
   H  60   10.0945     7.7343     9.4931    10.3127     2.9083     7.5676 
   H  61   11.3574     9.8675    11.5326    12.0012     4.0025    10.2470 
   H  62   10.4992     9.1653    10.7769    11.1876     3.6991     9.6236 
   H  63    9.5769     7.1036     8.1868     9.1860     7.5364     6.2471 
   H  64   10.6448     8.0572     9.5284    10.5023     6.0645     7.4427 

              C  37      C  38      C  39      C  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0000     0.0000 
   C  39    1.6180     1.6181     0.0000 
   C  40    3.0000     2.7494     4.3396     0.0000 
   H  41    4.1351     4.9621     5.5498     4.4865     0.0000 
   H  42    3.5986     4.4641     4.9723     4.2734     0.6030     0.0000 
   H  43    6.7716     7.6501     8.0551     7.0894     2.7242     3.1861 
   H  44    6.3050     7.1367     7.6754     6.3861     2.1755     2.7133 
   H  45    2.8292     3.5833     4.3522     3.2069     1.4210     1.0739 
   H  46    7.1581     8.1267     8.1608     8.1660     3.6968     3.9144 
   H  47    7.8942     8.8520     8.9355     8.7473     4.2609     4.5486 
   H  48    9.3281    10.2687    10.4200     9.9534     5.5100     5.8770 
   H  49    6.6031     7.4068     8.0089     6.5066     2.4700     3.0367 
   H  50    6.8925     7.7528     8.2089     7.0885     2.7999     3.2954 
   H  51   10.1486    11.0272    11.3999    10.2858     6.0825     6.5636 
   H  52    7.5842     8.5834     8.2898     9.1228     4.8508     4.8851 
   H  53    7.9766     8.7376     9.4213     7.5671     3.8715     4.4561 
   H  54    7.8167     8.5136     9.3219     7.1226     3.8250     4.4271 
   H  55    9.9264    10.7044    11.3400     9.5091     5.7995     6.3681 
   H  56    1.4537     0.6199     2.2159     2.2437     5.0560     4.6054 
   H  57    7.0637     7.6724     8.6283     6.0545     3.3689     3.9556 
   H  58    3.0634     3.0127     4.5343     0.6201     3.9416     3.7748 
   H  59    3.6201     3.3406     4.9425     0.6201     4.7958     4.6481 
   H  60    3.0634     2.6098     4.2278     0.6200     5.0487     4.8003 
   H  61    3.0317     2.8491     1.4158     5.5925     6.8946     6.3053 
   H  62    2.8490     3.0317     1.4157     5.7290     6.2814     5.6800 
   H  63    8.3091     8.3487     9.8517     5.6651     6.7094     7.0506 
   H  64    6.5881     6.3394     7.9451     3.6120     6.5202     6.6279 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    4.1452     3.5714     0.0000 
   H  46    1.8728     2.5703     4.9875     0.0000 
   H  47    1.9785     2.7657     5.6117     0.7970     0.0000 
   H  48    2.8834     3.6475     6.9109     2.3073     1.5105     0.0000 
   H  49    1.0078     0.4383     3.8254     2.8714     2.9662     3.6814 
   H  50    0.2900     0.7095     4.2157     2.1336     2.1711     2.9438 
   H  51    3.3783     3.9436     7.4984     3.6813     2.9437     1.7288 
   H  52    3.5650     4.2079     5.9248     1.7101     2.0748     3.2062 
   H  53    1.9758     1.8583     5.1614     3.6660     3.4393     3.5386 
   H  54    2.4931     2.1266     4.9882     4.3025     4.1586     4.3346 
   H  55    3.4752     3.6750     7.1235     4.6172     4.0720     3.3663 
   H  56    7.7745     7.2127     3.6421     8.3835     9.0854    10.4679 
   H  57    3.0260     2.3825     4.2839     4.8972     4.9263     5.3542 
   H  58    6.5038     5.7899     2.7289     7.6349     8.1957     9.3757 
   H  59    7.3085     6.5757     3.6056     8.4923     9.0385    10.1885 
   H  60    7.6802     6.9863     3.7270     8.7087     9.3074    10.5358 
   H  61    9.3127     8.9833     5.7467     9.2496    10.0390    11.5420 
   H  62    8.5510     8.2881     5.2755     8.3461     9.1409    10.6500 
   H  63    7.7314     6.9785     6.5678     9.5441     9.6966    10.1876 
   H  64    8.4224     7.6256     5.7896    10.0015    10.3651    11.2092 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    3.7797     3.2829     0.0000 
   H  52    4.5456     3.8348     4.8802     0.0000 
   H  53    1.4516     1.6889     2.9655     5.3681     0.0000 
   H  54    1.6888     2.2064     3.6991     6.0126     0.7970     0.0000 
   H  55    3.3317     3.2453     1.9115     6.1463     1.9751     2.4186 
   H  56    7.4528     7.8556    11.1384     8.9433     8.7350     8.4566 
   H  57    2.0284     2.7806     4.8802     6.5733     1.9203     1.2046 
   H  58    5.9001     6.4948     9.6780     8.6522     6.9482     6.5029 
   H  59    6.6573     7.2841    10.4222     9.5280     7.6283     7.1297 
   H  60    7.1153     7.6863    10.8950     9.6102     8.1861     7.7422 
   H  61    9.3337     9.4840    12.6181     9.1807    10.7613    10.6938 
   H  62    8.6616     8.7415    11.7997     8.1815    10.1067    10.1062 
   H  63    6.7313     7.5255     9.5452    11.1223     6.6880     5.8982 
   H  64    7.5312     8.2974    10.9744    11.3478     8.0092     7.3075 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56   10.7093     0.0000 
   H  57    3.5978     7.5521     0.0000 
   H  58    8.8891     2.5906     5.4392     0.0000 
   H  59    9.5390     2.8076     6.0138     0.8769     0.0000 
   H  60   10.1290     2.0313     6.6707     1.2400     0.8768     0.0000 
   H  61   12.6574     3.3664    10.0289     5.8542     6.1713     5.3897 
   H  62   11.9570     3.6316     9.5365     5.8823     6.3382     5.6402 
   H  63    7.9110     7.8967     4.8366     5.3365     5.1673     6.0395 
   H  64    9.6352     5.7884     6.1060     3.5593     3.0028     3.7673 

              H  61      H  62      H  63      H  64
              --------------------------------------------
   H  61    0.0000 
   H  62    1.0739     0.0000 
   H  63   11.1899    11.1580     0.0000 
   H  64    9.1537     9.3402     2.8315     0.0000 



ATOMIC CHARGES
   S   1   -0.1310794598
   S   2   -0.0604090010
   S   3    0.2050592327
   O   4   -0.2730767903
   O   5   -0.4762506860
   O   6   -0.2436967274
   O   7   -0.2683188636
   O   8   -0.3931945433
   O   9   -0.3964332974
   O  10   -0.2312186882
   O  11   -0.2312186882
   O  12   -0.1182520766
   O  13   -0.1182520766
   N  14   -0.2489238281
   N  15   -0.2963016452
   N  16   -0.2855165308
   N  17   -0.2652861035
   N  18   -0.2822835320
   N  19   -0.0779194703
   N  20   -0.2233360459
   N  21   -0.3375060592
   C  22    0.1042441955
   C  23    0.1285932543
   C  24    0.2439612093
   C  25    0.1237444385
   C  26   -0.0102455271
   C  27    0.0205890911
   C  28    0.0637498819
   C  29    0.3514051668
   C  30    0.2684064537
   C  31    0.0260333809
   C  32    0.0649631744
   C  33    0.1420903395
   C  34   -0.0007433063
   C  35    0.1897462507
   C  36    0.0637239330
   C  37    0.1066706596
   C  38    0.0066618930
   C  39    0.1561612921
   C  40    0.1072179372
   H  41    0.0643532730
   H  42    0.0622478800
   H  43    0.0423585607
   H  44    0.0423585607
   H  45    0.1499102681
   H  46    0.0555445281
   H  47    0.0555445281
   H  48    0.0826268640
   H  49    0.0531488564
   H  50    0.0531488564
   H  51    0.0669328585
   H  52    0.2954495181
   H  53    0.0575318038
   H  54    0.0575318038
   H  55    0.1883340727
   H  56    0.0716335558
   H  57    0.2094730978
   H  58    0.0686781340
   H  59    0.0686781340
   H  60    0.0686781340
   H  61    0.1441977886
   H  62    0.1441977886
   H  63    0.2469411485
   H  64    0.2469411485


BOND ANGLES
  22    1   27   C3   S3   C3    120.001
  38    2   39  Car   S2  Car    108.005
  10    3   11   O3  So2   O3    179.974
  10    3   12   O3  So2   O2     90.000
  10    3   13   O3  So2   O2     90.000
  11    3   12   O3  So2   O2     90.000
  11    3   13   O3  So2   O2     90.000
  12    3   13   O2  So2   O2    179.974
  29    5   52   C2   O3   HO    119.998
  36    8   57   C3   O3   HO    120.004
  19    9   40   N2   O2   C3    119.996
   3   10   64  So2   O3   HO    119.998
   3   11   63  So2   O3   HO    120.002
  22   14   24   C3  Nam   C2     90.233
  22   14   25   C3  Nam   C2    120.001
  24   14   25   C2  Nam   C2    149.766
  23   15   30   C3  Nam   C2    119.993
  23   15   45   C3  Nam   HC    120.003
  30   15   45   C2  Nam   HC    120.004
  17   16   28  Nar  Nar   C3    125.999
  17   16   31  Nar  Nar  Car    107.999
  28   16   31   C3  Nar  Car    126.002
  16   17   32  Nar  Nar   C3    126.003
  16   17   33  Nar  Nar  Car    107.997
  32   17   33   C3  Nar  Car    126.001
  33   18   55  Car   N2   HC    119.998
   9   19   35   O2   N2   C2    119.996
  37   20   39  Car  Nar  Car    108.001
  39   21   61  Car  Npl   HC    119.993
  39   21   62  Car  Npl   HC    120.000
  61   21   62   HC  Npl   HC    120.007
   1   22   14   S3   C3  Nam    120.001
   1   22   23   S3   C3   C3    149.761
   1   22   41   S3   C3   HC     74.881
  14   22   23  Nam   C3   C3     90.239
  14   22   41  Nam   C3   HC    165.119
  23   22   41   C3   C3   HC     74.880
  15   23   22  Nam   C3   C3    135.117
  15   23   24  Nam   C3   C2    135.122
  15   23   42  Nam   C3   HC     67.560
  22   23   24   C3   C3   C2     89.761
  22   23   42   C3   C3   HC     67.557
  24   23   42   C2   C3   HC    157.318
   4   24   14   O2   C2  Nam    135.115
   4   24   23   O2   C2   C3    135.118
  14   24   23  Nam   C2   C3     89.767
  14   25   26  Nam   C2   C2    120.001
  14   25   29  Nam   C2   C2    120.001
  26   25   29   C2   C2   C2    119.998
  25   26   27   C2   C2   C3    119.998
  25   26   28   C2   C2   C3    120.001
  27   26   28   C3   C2   C3    120.001
   1   27   26   S3   C3   C2    119.998
   1   27   43   S3   C3   HC    159.998
   1   27   44   S3   C3   HC     79.995
  26   27   43   C2   C3   HC     80.004
  26   27   44   C2   C3   HC    160.007
  43   27   44   HC   C3   HC     80.003
  16   28   26  Nar   C3   C2    119.999
  16   28   46  Nar   C3   HC    160.002
  16   28   47  Nar   C3   HC     80.000
  26   28   46   C2   C3   HC     80.000
  26   28   47   C2   C3   HC    160.002
  46   28   47   HC   C3   HC     80.002
   5   29    6   O3   C2   O2    120.001
   5   29   25   O3   C2   C2    119.998
   6   29   25   O2   C2   C2    120.001
   7   30   15   O2   C2  Nam    120.003
   7   30   35   O2   C2   C2    120.004
  15   30   35  Nam   C2   C2    119.993
  16   31   34  Nar  Car  Car    108.000
  16   31   48  Nar  Car   HC    125.997
  34   31   48  Car  Car   HC    126.003
  17   32   36  Nar   C3   C3    120.001
  17   32   49  Nar   C3   HC    160.002
  17   32   50  Nar   C3   HC     80.003
  36   32   49   C3   C3   HC     79.998
  36   32   50   C3   C3   HC    159.996
  49   32   50   HC   C3   HC     79.999
  17   33   18  Nar  Car   N2    125.998
  17   33   34  Nar  Car  Car    108.002
  18   33   34   N2  Car  Car    126.000
  31   34   33  Car  Car  Car    108.003
  31   34   51  Car  Car   HC    125.988
  33   34   51  Car  Car   HC    126.009
  19   35   30   N2   C2   C2    120.004
  19   35   37   N2   C2  Car    120.003
  30   35   37   C2   C2  Car    119.993
   8   36   32   O3   C3   C3    120.005
   8   36   53   O3   C3   HC    159.989
   8   36   54   O3   C3   HC     79.999
  32   36   53   C3   C3   HC     80.006
  32   36   54   C3   C3   HC    159.996
  53   36   54   HC   C3   HC     79.990
  20   37   35  Nar  Car   C2    126.005
  20   37   38  Nar  Car  Car    108.004
  35   37   38   C2  Car  Car    125.991
   2   38   37   S2  Car  Car    107.991
   2   38   56   S2  Car   HC    126.002
  37   38   56  Car  Car   HC    126.007
   2   39   20   S2  Car  Nar    108.000
   2   39   21   S2  Car  Npl    126.004
  20   39   21  Nar  Car  Npl    125.997
   9   40   58   O2   C3   HC     90.001
   9   40   59   O2   C3   HC    179.974
   9   40   60   O2   C3   HC     90.002
  58   40   59   HC   C3   HC     90.000
  58   40   60   HC   C3   HC    179.974
  59   40   60   HC   C3   HC     89.998


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


CHIRAL ATOMS
  35   37   38   56      0.026
  35   37   38   56      0.026