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(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium
(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium ID: AN-12090
CAS:86329-79-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N/OC)/c2nc(sc2)N)C(=C(C1)CSc1sc(c(n1)C)CC(=O)O)C(=O)O.[Na].[Na]	9576734
FORMULA: C20H20N6Na2O7S4
MASS: 630.6483
EXACT MASS: 630.0071696
TOTAL SPIN: 3
INTERATOMIC DISTANCES

              S   1      S   2      S   3      S   4     Na   5     Na   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.0000     0.0000 
   S   3    4.6585     1.7820     0.0000 
   S   4    6.8520     9.6410    10.9726     0.0000 
  Na   5    7.2022     6.3386     5.6300    10.1773     0.0000 
  Na   6    9.7033     8.6576     7.6809    12.1794     2.5016     0.0000 
   O   7    3.3988     5.2268     6.1980     5.0431     5.5372     7.8659 
   O   8    3.6056     2.6457     2.7494     8.6751     3.8436     6.2884 
   O   9    3.6055     4.0000     4.4633     7.1821     3.7642     6.2402 
   O  10    3.9388     6.4241     7.6382     3.3805     7.1778     9.4208 
   O  11    5.2468     8.2432     9.8366     2.8220    10.5564    12.8615 
   O  12    8.1696     5.2268     3.5129    14.3402     6.8482     7.9682 
   O  13    7.3726     4.3771     2.9964    13.9291     7.7058     9.1974 
   N  14    1.7320     3.4641     4.6797     6.2929     5.7419     8.2308 
   N  15    2.5887     5.4539     6.9347     4.2636     7.7934    10.2021 
   N  16    4.3111     7.2948     8.8620     3.0608     9.6196    11.9571 
   N  17    4.6586     1.7820     1.6180    11.4047     7.2220     9.2988 
   N  18    5.6035     8.2348     9.4748     1.6180     8.5885    10.6496 
   N  19    7.3152     9.8096    10.9176     1.7820     9.2151    10.9983 
   C  20    1.0000     3.6055     5.0880     6.0506     6.7357     9.2277 
   C  21    1.9388     4.5837     5.9890     5.0579     6.9164     9.3615 
   C  22    2.4033     4.4724     5.6432     5.3478     5.9442     8.3719 
   C  23    2.0000     2.6458     3.7046     7.2755     5.2030     7.7037 
   C  24    1.7321     1.7320     3.0882     7.9546     5.7943     8.2674 
   C  25    1.0001     2.0000     3.6778     7.7643     6.7804     9.2603 
   C  26    2.6458     1.0000     2.0885     8.9223     5.5385     7.9341 
   C  27    3.0000     3.0000     3.5686     7.6762     4.2037     6.7040 
   C  28    3.5467     6.3146     7.7025     3.3317     7.9107    10.2294 
   C  29    4.3036     7.1839     8.6342     2.5876     8.8588    11.1393 
   C  30    4.0000     1.0000     1.0000    10.5963     6.3466     8.5179 
   C  31    5.2344     8.0460     9.4227     1.6180     9.1280    11.2979 
   C  32    5.5614     2.5877     1.0001    11.9667     6.1862     8.0330 
   C  33    5.5614     2.5876     1.6181    12.2138     7.1355     9.0282 
   C  34    6.0836     8.9595    10.3785     1.0000    10.0870    12.2157 
   C  35    6.4404     3.5201     1.7821    12.6576     5.9838     7.5825 
   C  36    6.4404     3.5201     2.5876    13.1611     7.9572     9.7176 
   C  37    6.5941     9.2329    10.4550     1.0000     9.2887    11.2341 
   C  38    7.2933     4.3155     2.6768    13.6245     6.8089     8.2175 
   C  39    5.5312     8.5180    10.1855     3.6927    11.3356    13.6860 
   H  40    1.1310     4.1083     5.7136     5.7524     7.5764    10.0644 
   H  41    1.6370     4.5172     6.0422     5.2158     7.4215     9.8864 
   H  42    1.5968     1.4332     3.1738     8.3836     6.7960     9.2426 
   H  43    1.0813     2.1943     3.9587     7.9230     7.3896     9.8641 
   H  44    2.5506     5.5231     7.0940     4.4272     8.3196    10.7497 
   H  45    2.8114     1.5967     2.2946     8.6911     4.9599     7.3823 
   H  46    3.2657     1.0813     1.5290     9.4441     5.2573     7.5854 
   H  47    4.2101     3.1407     2.9275     8.9776     3.2511     5.6778 
   H  48    6.1868     9.1226    10.6041     1.4537    10.5802    12.7481 
   H  49    6.0941     3.2752     1.4935    12.1574     5.3941     7.0735 
   H  50    6.8836     4.0269     2.2511    12.9354     5.7288     7.1703 
   H  51    6.7378     3.7583     2.5417    13.3653     7.6407     9.2957 
   H  52    7.0017     4.1142     3.1982    13.7522     8.4859    10.1710 
   H  53    6.1909     3.3804     2.7749    12.9833     8.3080    10.1598 
   H  54    4.9598     7.9351     9.6181     3.9979    10.9718    13.3560 
   H  55    5.7878     8.7416    10.4441     4.2612    11.8353    14.2084 
   H  56    6.1120     9.1057    10.7586     3.4725    11.7208    14.0356 
   H  57    7.9043    10.4244    11.5376     1.9173     9.7511    11.4726 
   H  58    7.2219     9.5908    10.6203     2.3266     8.6774    10.4136 
   H  59    8.6965     5.7278     4.0544    14.9338     7.4206     8.4461 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.6786     0.0000 
   O   9    2.1435     1.7321     0.0000 
   O  10    1.7187     5.2955     3.8540     0.0000 
   O  11    5.0194     8.0644     6.9830     3.4641     0.0000 
   O  12    9.4002     5.7268     7.4034    10.9672    13.3409     0.0000 
   O  13    9.1942     5.6704     7.4023    10.6183    12.6188     1.7321 
   N  14    1.8562     2.6458     2.0000     2.9818     5.4230     8.0837 
   N  15    2.4254     5.0655     4.0892     1.7321     3.0000    10.4124 
   N  16    4.0935     7.0646     6.0068     2.6457     1.0001    12.3608 
   N  17    6.9851     3.9959     5.5796     8.2057     9.8897     4.0554 
   N  18    3.4410     7.0983     5.5731     1.8366     2.9964    12.7926 
   N  19    4.7280     8.3828     6.7306     3.4093     4.3772    14.1091 
   C  20    2.4230     3.4641     3.0000     2.9850     4.7678     8.5799 
   C  21    1.8561     4.0663     3.1688     2.0000     4.0000     9.4462 
   C  22    0.9999     3.3901     2.2360     1.9952     4.7679     8.9941 
   C  23    2.5887     1.7321     1.7320     3.9339     6.3939     7.0856 
   C  24    3.5189     2.0000     2.6458     4.6990     6.7587     6.5827 
   C  25    3.8481     3.0000     3.4641     4.7010     6.2453     7.1834 
   C  26    4.3172     1.7320     3.0000     5.6272     7.7559     5.5850 
   C  27    2.6974     1.0001     1.0000     4.2961     7.1105     6.7036 
   C  28    2.3742     5.6048     4.3735     1.0000     2.6457    11.1329 
   C  29    3.3277     6.5983     5.3672     1.7320     1.7321    12.0883 
   C  30    6.0477     2.9999     4.5826     7.3385     9.2425     4.2637 
   C  31    3.7186     7.2313     5.8492     2.0000     2.0000    12.8317 
   C  32    7.1951     3.6927     5.4210     8.6370    10.7772     2.6457 
   C  33    7.6277     4.3396     6.0262     8.9529    10.8071     3.0884 
   C  34    4.7147     8.2258     6.8482     2.9963     1.8366    13.8058 
   C  35    7.7701     4.1336     5.8520     9.2952    11.6099     1.7321 
   C  36    8.6212     5.3283     7.0227     9.9241    11.6703     2.9191 
   C  37    4.3604     8.0361     6.4649     2.8220     3.3805    13.7472 
   C  38    8.7612     5.1328     6.8521    10.2702    12.5034     1.0000 
   C  39    5.8204     8.6258     7.6836     4.3589     1.0000    13.6982 
   H  40    2.9426     4.2904     3.8277     3.0308     4.1375     9.2252 
   H  41    2.4762     4.3641     3.6580     2.4282     3.8068     9.5387 
   H  42    4.3625     2.9560     3.7220     5.2991     6.8404     6.6547 
   H  43    4.3185     3.5889     4.0761     5.0059     6.1999     7.4201 
   H  44    3.0282     5.4197     4.5821     2.2900     2.7431    10.5977 
   H  45    3.9223     1.1266     2.4267     5.3456     7.7159     5.6818 
   H  46    4.7178     1.6278     3.1671     6.1160     8.3537     4.9915 
   H  47    3.9386     0.6200     1.8397     5.6138     8.5240     5.5816 
   H  48    5.1389     8.5560     7.2495     3.4279     1.4354    14.0640 
   H  49    7.2296     3.5691     5.2739     8.7851    11.2027     2.1828 
   H  50    7.9854     4.3112     5.9914     9.5596    11.9997     1.4156 
   H  51    8.7092     5.2803     7.0025    10.0824    11.9837     2.2991 
   H  52    9.2379     5.9432     7.6411    10.5289    12.2160     2.9824 
   H  53    8.5772     5.4469     7.0973     9.8024    11.3821     3.5391 
   H  54    5.5005     8.1389     7.2765     4.1517     1.1766    13.1293 
   H  55    6.3454     9.0121     8.1493     4.9340     1.6200    13.9512 
   H  56    6.1861     9.1289     8.1176     4.6403     1.1766    14.2714 
   H  57    5.3475     8.9992     7.3412     4.0156     4.6813    14.7249 
   H  58    4.4242     8.0297     6.3460     3.2831     4.7527    13.7460 
   H  59   10.0072     6.3373     8.0194    11.5641    13.8910     0.6200 

              O  13      N  14      N  15      N  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    7.6446     0.0000 
   N  15    9.8097     2.4230     0.0000 
   N  16   11.6719     4.4230     2.0000     0.0000 
   N  17    2.8219     5.2445     7.1882     8.9681     0.0000 
   N  18   12.4537     4.8125     3.0884     2.6767    10.0136     0.0000 
   N  19   13.9134     6.3473     4.8529     4.3155    11.5911     1.7820 
   C  20    7.9538     1.0000     1.8562     3.7819     5.3565     4.7129 
   C  21    8.9012     1.4230     1.0000     3.0000     6.3476     3.7046 
   C  22    8.6237     1.0083     1.8562     3.7820     6.2526     3.8317 
   C  23    6.6865     1.0000     3.3988     5.3949     4.3966     5.7704 
   C  24    5.9833     1.7321     3.8481     5.7783     3.5128     6.5182 
   C  25    6.3736     2.0000     3.5189     5.3037     3.6779     6.4449 
   C  26    5.0068     2.6458     4.8466     6.7773     2.6767     7.4581 
   C  27    6.5487     1.7320     4.1204     6.1127     4.5982     6.1030 
   C  28   10.6297     3.0503     1.0000     1.7320     8.0741     2.0886 
   C  29   11.5321     4.0187     1.7320     1.0000     8.9201     1.7821 
   C  30    3.3805     4.3589     6.4363     8.2920     1.0000     9.1624 
   C  31   12.3592     4.7522     2.6458     1.7321     9.8026     1.0001 
   C  32    2.0000     5.6742     7.9027     9.8106     1.6181    10.4735 
   C  33    1.8366     5.9717     8.0414     9.8700     0.9999    10.7788 
   C  34   13.2968     5.7222     3.5128     2.0886    10.7007     1.6181 
   C  35    1.7320     6.3804     8.6885    10.6312     2.5876    11.1276 
   C  36    1.2791     6.9460     8.9611    10.7501     1.7820    11.7448 
   C  37   13.4388     5.8033     4.0554     3.3318    11.0123     1.0000 
   C  38    0.9999     7.3371     9.6115    11.5332     3.0608    12.1047 
   C  39   12.8638     5.9852     3.6056     1.7321    10.0829     3.9960 
   H  40    8.4854     1.8345     1.4996     3.1877     5.7879     4.5736 
   H  41    8.8842     1.7539     0.9545     2.8221     6.2404     3.9892 
   H  42    5.7842     2.5068     4.1386     5.9079     3.0639     7.0559 
   H  43    6.4804     2.5068     3.6603     5.3002     3.7008     6.6846 
   H  44    9.8998     2.7841     0.6200     1.7733     7.2087     3.4316 
   H  45    5.2858     2.4060     4.7475     6.7233     3.1692     7.1821 
   H  46    4.5036     3.1512     5.4233     7.3706     2.4139     7.9521 
   H  47    5.7138     3.1408     5.5360     7.5269     4.3261     7.3796 
   H  48   13.4854     5.9938     3.6765     1.9696    10.8374     2.2160 
   H  49    2.3450     5.9058     8.2529    10.2161     2.6728    10.6120 
   H  50    2.0295     6.6959     9.0488    11.0131     3.2016    11.3825 
   H  51    0.7082     7.1013     9.2096    11.0458     2.1361    11.9136 
   H  52    1.2504     7.5534     9.5394    11.3057     2.3513    12.3463 
   H  53    1.8813     6.8435     8.7495    10.4826     1.5990    11.6066 
   H  54   12.2701     5.5117     3.1879     1.5201     9.4823     4.0598 
   H  55   13.0519     6.3876     4.0601     2.2901    10.2499     4.6157 
   H  56   13.4598     6.4833     4.0751     2.1115    10.6856     4.0277 
   H  57   14.5335     6.9633     5.4144     4.7309    12.2062     2.3266 
   H  58   13.6156     6.1299     4.8560     4.5737    11.3673     1.9171 
   H  59    1.8397     8.6664    10.9778    12.9155     4.4416    13.3922 

              N  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   C  20    6.3860     0.0000 
   C  21    5.3865     1.0083     0.0000 
   C  22    5.3401     1.4231     1.0083     0.0000 
   C  23    7.2475     1.7320     2.4032     1.9388     0.0000 
   C  24    8.0783     2.0000     2.9186     2.7404     1.0001     0.0000 
   C  25    8.1088     1.7321     2.7404     2.9186     1.7321     1.0000 
   C  26    8.9720     3.0000     3.9075     3.6403     1.7321     1.0000 
   C  27    7.4184     2.6457     3.1279     2.3980     1.0000     1.7321 
   C  28    3.8542     2.7189     1.7321     2.2199     4.0500     4.6465 
   C  29    3.5201     3.5806     2.6457     3.2181     5.0178     5.5569 
   C  30   10.6989     4.5826     5.5462     5.3614     3.4641     2.6457 
   C  31    2.5876     4.4461     3.4641     3.8521     5.7471     6.3766 
   C  32   11.9166     6.0500     6.9682     6.6419     4.7031     4.0554 
   C  33   12.3034     6.1914     7.1616     6.9710     5.0580     4.2635 
   C  34    2.5876     5.3541     4.3965     4.8415     6.7204     7.3150 
   C  35   12.4956     6.8514     7.7281     7.3103     5.3865     4.8529 
   C  36   13.2861     7.1211     8.1037     7.9490     6.0457     5.2267 
   C  37    1.0000     5.7114     4.7031     4.8152     6.7527     7.5142 
   C  38   13.4882     7.7636     8.6639     8.2806     6.3491     5.7644 
   C  39    5.3284     5.2168     4.5826     5.4479     6.9144     7.1547 
   H  40    6.3215     0.8500     1.1368     1.9893     2.5622     2.6687 
   H  41    5.7279     0.9611     0.6201     1.5984     2.6428     2.9565 
   H  42    8.7083     2.3451     3.3528     3.4688     2.0295     1.0812 
   H  43    8.3922     2.0295     3.0085     3.3518     2.3451     1.5967 
   H  44    5.2134     2.0319     1.4157     2.3784     3.7082     4.0160 
   H  45    8.6297     2.9562     3.7693     3.3516     1.4157     1.0813 
   H  46    9.4192     3.5889     4.4672     4.1209     2.1829     1.5967 
   H  47    8.5703     4.0131     4.5436     3.7884     2.2901     2.6200 
   H  48    3.1609     5.5326     4.6190     5.1667     6.9933     7.5216 
   H  49   11.9480     6.4351     7.2788     6.8113     4.9066     4.4500 
   H  50   12.6936     7.2321     8.0733     7.5926     5.6961     5.2464 
   H  51   13.4103     7.3570     8.3199     8.0928     6.1648     5.4107 
   H  52   13.8966     7.7064     8.6943     8.5579     6.6600     5.8301 
   H  53   13.1899     6.9328     7.9302     7.8516     5.9889     5.1117 
   H  54    5.5338     4.7005     4.1339     5.0440     6.4162     6.6086 
   H  55    5.9262     5.5675     5.0105     5.9153     7.2875     7.4572 
   H  56    5.1894     5.7535     5.0676     5.8894     7.4309     7.7120 
   H  57    0.6200     6.9846     5.9818     5.9567     7.8666     8.6936 
   H  58    0.6200     6.2632     5.2831     5.1230     6.9894     7.8601 
   H  59   14.7201     9.1381    10.0182     9.5863     7.6703     7.1384 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    2.6458     2.0000     0.0000 
   C  28    4.4360     5.6292     4.6167     0.0000 
   C  29    5.2489     6.5505     5.6131     0.9999     0.0000 
   C  30    2.9999     1.7320     3.6055     7.2782     8.1632     0.0000 
   C  31    6.1519     7.3558     6.2325     1.7320     1.0000     9.0102 
   C  32    4.5663     3.0608     4.5513     8.6877     9.6110     1.6181 
   C  33    4.5662     3.3317     5.0902     8.8937     9.7710     1.6181 
   C  34    7.0308     8.3024     7.2278     2.6766     1.7820     9.9345 
   C  35    5.4573     3.8542     5.0777     9.4249    10.3727     2.5876 
   C  36    5.4573     4.3154     6.0899     9.8341    10.6930     2.5876 
   C  37    7.4435     8.4489     7.0468     3.0608     2.5876    10.1572 
   C  38    6.2983     4.7650     6.0720    10.3725    11.3095     3.3318 
   C  39    6.5255     8.1349     7.7082     3.4641     2.6458     9.5154 
   H  40    2.1163     3.6499     3.4940     2.4891     3.1862     5.1066 
   H  41    2.5668     3.9559     3.4838     1.9150     2.6821     5.5058 
   H  42    0.6199     1.4155     2.8113     5.0545     5.8681     2.4267 
   H  43    0.6200     2.1829     3.2657     4.6262     5.3618     3.1671 
   H  44    3.5364     5.0128     4.5136     1.4158     1.8397     6.5195 
   H  45    2.0296     0.6200     1.4332     5.4519     6.4074     2.1828 
   H  46    2.3451     0.6200     2.1943     6.1756     7.1129     1.4156 
   H  47    3.6200     2.2901     1.4158     6.0069     7.0061     3.3532 
   H  48    7.1595     8.5180     7.5645     2.9537     1.9763    10.1096 
   H  49    5.1317     3.4639     4.5324     8.9560     9.9165     2.4337 
   H  50    5.9155     4.2586     5.2893     9.7461    10.7093     3.1348 
   H  51    5.7422     4.4555     6.1080    10.0516    10.9376     2.7749 
   H  52    6.0270     4.9286     6.7098    10.4228    11.2713     3.1982 
   H  53    5.2307     4.2618     6.1348     9.6516    10.4795     2.5417 
   H  54    5.9488     7.5803     7.2424     3.1995     2.5121     8.9305 
   H  55    6.7679     8.4211     8.1186     4.0130     3.2380     9.7325 
   H  56    7.1094     8.6983     8.1945     3.8121     2.9084    10.1044 
   H  57    8.7107     9.5904     8.0366     4.4144     4.0025    11.3166 
   H  58    7.9645     8.7210     7.0851     3.8748     3.6991    10.4527 
   H  59    7.7042     6.1387     7.3100    11.7131    12.6627     4.7470 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   10.4112     0.0000 
   C  33   10.6257     1.0001     0.0000 
   C  34    1.0000    11.3623    11.5454     0.0000 
   C  35   11.1325     0.9999     1.7820    12.1005     0.0000 
   C  36   11.5650     1.7820     1.0000    12.4720     2.1756     0.0000 
   C  37    1.6181    11.4546    11.7728     1.6181    12.0932    12.7409 
   C  38   12.0877     1.7320     2.0886    13.0491     1.0001     1.9908 
   C  39    3.0000    11.0916    11.0335     2.7495    11.9674    11.8499 
   H  40    4.1351     6.6429     6.6824     4.9621     7.4931     7.5693 
   H  41    3.5986     6.9976     7.1042     4.4641     7.8093     8.0160 
   H  42    6.7716     4.0198     3.9667     7.6501     4.9393     4.8451 
   H  43    6.3050     4.7774     4.6478     7.1367     5.7138     5.4763 
   H  44    2.8292     8.0387     8.1015     3.5833     8.8668     8.9902 
   H  45    7.1582     3.2945     3.7158     8.1267     3.9745     4.7140 
   H  46    7.8942     2.5233     2.9195     8.8520     3.2652     3.9182 
   H  47    7.5843     3.7933     4.5453     8.5834     4.0874     5.5089 
   H  48    1.4537    11.5770    11.7096     0.6200    12.3471    12.6164 
   H  49   10.6507     1.0812     2.0509    11.6269     0.6199     2.6441 
   H  50   11.4365     1.5967     2.3986    12.4150     0.6200     2.7118 
   H  51   11.7834     1.5990     1.1766    12.7094     1.7132     0.6200 
   H  52   12.1523     2.3513     1.6200    13.0520     2.5891     0.6200 
   H  53   11.3763     2.1362     1.1766    12.2614     2.7019     0.6200 
   H  54    3.0634    10.5143    10.4377     3.0128    11.4001    11.2459 
   H  55    3.6200    11.3266    11.2163     3.3406    12.2249    12.0018 
   H  56    3.0634    11.6733    11.6317     2.6099    12.5396    12.4554 
   H  57    3.0317    12.5366    12.9219     2.8491    13.1141    13.9040 
   H  58    2.8491    11.6158    12.0448     3.0317    12.1583    13.0348 
   H  59   13.4174     3.1407     3.4493    14.3880     2.2901     3.1094 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38   13.0746     0.0000 
   C  39    4.3397    12.8237     0.0000 
   H  40    5.5499     8.3716     4.4865     0.0000 
   H  41    4.9723     8.7160     4.2735     0.6030     0.0000 
   H  42    8.0551     5.7486     7.0894     2.7243     3.1861     0.0000 
   H  43    7.6754     6.4987     6.3861     2.1756     2.7133     0.7971 
   H  44    4.3522     9.7628     3.2070     1.4209     1.0739     4.1452 
   H  45    8.1608     4.9336     8.1660     3.6968     3.9144     1.8728 
   H  46    8.9355     4.1976     8.7473     4.2610     4.5486     1.9785 
   H  47    8.2898     5.0830     9.1228     4.8509     4.8851     3.5650 
   H  48    2.2160    13.2804     2.2437     5.0560     4.6054     7.7745 
   H  49   11.5695     1.5967    11.5988     7.1133     7.3960     4.6531 
   H  50   12.3344     1.0813    12.3933     7.9084     8.1931     5.4242 
   H  51   12.9043     1.3811    12.2061     7.8582     8.2754     5.1433 
   H  52   13.3434     2.1726    12.3696     8.1323     8.5912     5.4109 
   H  53   12.6059     2.6054    11.5161     7.3216     7.7974     4.6113 
   H  54    4.5343    12.2461     0.6201     3.9416     3.7749     6.5039 
   H  55    4.9425    13.0568     0.6200     4.7957     4.6481     7.3085 
   H  56    4.2279    13.4050     0.6200     5.0487     4.8003     7.6803 
   H  57    1.4158    14.1070     5.5925     6.8946     6.3053     9.3127 
   H  58    1.4157    13.1551     5.7291     6.2814     5.6800     8.5510 
   H  59   14.3500     1.4158    14.2277     9.7657    10.0946     7.1604 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.5714     0.0000 
   H  45    2.5703     4.9875     0.0000 
   H  46    2.7657     5.6117     0.7970     0.0000 
   H  47    4.2079     5.9248     1.7101     2.0748     0.0000 
   H  48    7.2128     3.6421     8.3835     9.0855     8.9434     0.0000 
   H  49    5.4432     8.4625     3.5098     2.8535     3.4890    11.8928 
   H  50    6.2097     9.2594     4.3040     3.6497     4.1762    12.6856 
   H  51    5.8200     9.2767     4.7871     3.9930     5.3921    12.8806 
   H  52    6.0163     9.5523     5.3332     4.5378     6.1122    13.1854 
   H  53    5.1843     8.7384     4.7218     3.9408     5.6912    12.3777 
   H  54    5.7900     2.7290     7.6349     8.1957     8.6523     2.5906 
   H  55    6.5757     3.6056     8.4923     9.0385     9.5280     2.8075 
   H  56    6.9864     3.7270     8.7088     9.3075     9.6103     2.0313 
   H  57    8.9833     5.7467     9.2496    10.0390     9.1807     3.3665 
   H  58    8.2881     5.2755     8.3461     9.1409     8.1815     3.6317 
   H  59    7.9136    11.1484     6.2613     5.5545     6.1999    14.6372 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    2.2553     2.1880     0.0000 
   H  52    3.1181     3.0579     0.8768     0.0000 
   H  53    3.1089     3.2694     1.2400     0.8768     0.0000 
   H  54   11.0430    11.8358    11.6087    11.7618    10.9063     0.0000 
   H  55   11.8801    12.6708    12.3826    12.5041    11.6415     0.8768 
   H  56   12.1608    12.9564    12.8055    12.9785    12.1268     1.2400 
   H  57   12.5653    13.3094    14.0299    14.5141    13.8048     5.8543 
   H  58   11.5988    12.3319    13.1332    13.6494    12.9654     5.8824 
   H  59    2.7806     2.0285     2.5046     3.0480     3.7191    13.6530 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    6.1713     5.3898     0.0000 
   H  58    6.3382     5.6403     1.0739     0.0000 
   H  59   14.4672    14.8059    15.3363    14.3603     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
   S   4    0.0000000000
  Na   5    0.0000000000
  Na   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
   N  14    0.0000000000
   N  15    0.0000000000
   N  16    0.0000000000
   N  17    0.0000000000
   N  18    0.0000000000
   N  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000
   H  46    0.0000000000
   H  47    0.0000000000
   H  48    0.0000000000
   H  49    0.0000000000
   H  50    0.0000000000
   H  51    0.0000000000
   H  52    0.0000000000
   H  53    0.0000000000
   H  54    0.0000000000
   H  55    0.0000000000
   H  56    0.0000000000
   H  57    0.0000000000
   H  58    0.0000000000
   H  59    0.0000000000


BOND ANGLES
  20    1   25   C3   S3   C3    120.001
  26    2   30   C3   S3  Car    119.999
  30    3   32  Car   S2  Car    108.003
  34    4   37  Car   S2  Car    108.001
  27    8   47   C2   O3   HO    119.998
  16   11   39   N2   O2   C3    120.000
  38   12   59   C2   O3   HO    119.996
  20   14   22   C3  Nam   C2     90.239
  20   14   23   C3  Nam   C2    120.001
  22   14   23   C2  Nam   C2    149.761
  21   15   28   C3  Nam   C2    119.999
  21   15   44   C3  Nam   HC    120.003
  28   15   44   C2  Nam   HC    119.999
  11   16   29   O2   N2   C2    120.000
  30   17   33  Car  Nar  Car    108.004
  31   18   37  Car  Nar  Car    107.999
  37   19   57  Car  Npl   HC    120.006
  37   19   58  Car  Npl   HC    120.000
  57   19   58   HC  Npl   HC    119.995
   1   20   14   S3   C3  Nam    120.001
   1   20   21   S3   C3   C3    149.766
   1   20   40   S3   C3   HC     74.881
  14   20   21  Nam   C3   C3     90.233
  14   20   40  Nam   C3   HC    165.119
  21   20   40   C3   C3   HC     74.886
  15   21   20  Nam   C3   C3    135.111
  15   21   22  Nam   C3   C2    135.122
  15   21   41  Nam   C3   HC     67.560
  20   21   22   C3   C3   C2     89.767
  20   21   41   C3   C3   HC     67.551
  22   21   41   C2   C3   HC    157.318
   7   22   14   O2   C2  Nam    135.121
   7   22   21   O2   C2   C3    135.118
  14   22   21  Nam   C2   C3     89.761
  14   23   24  Nam   C2   C2    120.001
  14   23   27  Nam   C2   C2    120.001
  24   23   27   C2   C2   C2    119.998
  23   24   25   C2   C2   C3    119.998
  23   24   26   C2   C2   C3    120.001
  25   24   26   C3   C2   C3    120.001
   1   25   24   S3   C3   C2    119.998
   1   25   42   S3   C3   HC    160.007
   1   25   43   S3   C3   HC     79.998
  24   25   42   C2   C3   HC     79.995
  24   25   43   C2   C3   HC    160.004
  42   25   43   HC   C3   HC     80.009
   2   26   24   S3   C3   C2    119.999
   2   26   45   S3   C3   HC    159.996
   2   26   46   S3   C3   HC     80.006
  24   26   45   C2   C3   HC     80.006
  24   26   46   C2   C3   HC    159.996
  45   26   46   HC   C3   HC     79.990
   8   27    9   O3   C2   O2    120.001
   8   27   23   O3   C2   C2    119.998
   9   27   23   O2   C2   C2    120.001
  10   28   15   O2   C2  Nam    119.997
  10   28   29   O2   C2   C2    120.000
  15   28   29  Nam   C2   C2    120.003
  16   29   28   N2   C2   C2    120.000
  16   29   31   N2   C2  Car    119.997
  28   29   31   C2   C2  Car    120.003
   2   30    3   S3  Car   S2    125.999
   2   30   17   S3  Car  Nar    126.002
   3   30   17   S2  Car  Nar    107.998
  18   31   29  Nar  Car   C2    125.997
  18   31   34  Nar  Car  Car    108.002
  29   31   34   C2  Car  Car    126.001
   3   32   33   S2  Car  Car    107.994
   3   32   35   S2  Car   C3    126.003
  33   32   35  Car  Car   C3    126.003
  17   33   32  Nar  Car  Car    108.002
  17   33   36  Nar  Car   C3    126.002
  32   33   36  Car  Car   C3    125.996
   4   34   31   S2  Car  Car    108.000
   4   34   48   S2  Car   HC    125.997
  31   34   48  Car  Car   HC    126.003
  32   35   38  Car   C3   C2    119.997
  32   35   49  Car   C3   HC     80.003
  32   35   50  Car   C3   HC    160.005
  38   35   49   C2   C3   HC    159.999
  38   35   50   C2   C3   HC     79.997
  49   35   50   HC   C3   HC     80.002
  33   36   51  Car   C3   HC     90.001
  33   36   52  Car   C3   HC    179.974
  33   36   53  Car   C3   HC     89.999
  51   36   52   HC   C3   HC     90.000
  51   36   53   HC   C3   HC    179.974
  52   36   53   HC   C3   HC     90.000
   4   37   18   S2  Car  Nar    107.998
   4   37   19   S2  Car  Npl    126.001
  18   37   19  Nar  Car  Npl    126.000
  12   38   13   O3   C2   O2    120.007
  12   38   35   O3   C2   C3    119.995
  13   38   35   O2   C2   C3    119.999
  11   39   54   O2   C3   HC     90.001
  11   39   55   O2   C3   HC    179.974
  11   39   56   O2   C3   HC     90.002
  54   39   55   HC   C3   HC     89.998
  54   39   56   HC   C3   HC    179.974
  55   39   56   HC   C3   HC     90.000


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


CHIRAL ATOMS
  50   35   38   13    179.974
  50   35   38   13    179.974