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Ceftriaxone disodium salt hemi(heptahydrate)
Ceftriaxone disodium salt hemi(heptahydrate) ID: API-9351
CAS:104376-79-6
Supplier:APIchem

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SMILES:S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC)/c2nc(sc2)N)C(=C(C1)CSc1n(nc([O-])c(=O)n1)C)C(=O)[O-].[Na+].[Na+].O	ChemMol.com
FORMULA: C18H18N8Na2O8S3
MASS: 616.5589
EXACT MASS: 616.0205111
INTERATOMIC DISTANCES

              S   1      S   2      S   3     Na   4     Na   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.0000     0.0000 
   S   3    6.8521     9.6411     0.0000 
  Na   4    4.5826     3.4641     9.1787     0.0000 
  Na   5    7.5498     4.5826    14.1994     6.2450     0.0000 
   O   6    3.3989     5.2269     5.0431     4.1360     9.5407     0.0000 
   O   7    3.6055     2.6458     8.6751     1.0000     6.0828     3.6786 
   O   8    3.6055     4.0000     7.1822     2.0000     7.8102     2.1436 
   O   9    3.9388     6.4241     3.3805     5.8329    10.9184     1.7186 
   O  10    3.5650     6.5640     4.0555     7.4785    11.0879     4.1235 
   O  11    6.2450     3.4641    12.2310     3.4641     3.0000     7.2788 
   O  12    7.0000     4.0000    13.5012     5.2915     1.0000     8.7375 
   O  13    6.5166     5.8549     9.4744     2.3931     8.1633     4.7902 
   N  14    1.7320     3.4641     6.2930     3.4641     7.9372     1.8563 
   N  15    2.5888     5.4540     4.2636     5.8382    10.0363     2.4254 
   N  16    4.3112     7.2949     3.0608     7.8210    11.8605     4.0935 
   N  17    4.5826     1.7320    11.3413     4.5826     3.0000     6.9468 
   N  18    5.6035     8.2348     1.6180     7.5720    12.7495     3.4410 
   N  19    4.5826     1.7320    10.8754     3.0000     3.4641     6.0952 
   N  20    5.5678     2.6458    12.2865     5.0001     2.0000     7.7791 
   N  21    7.3152     9.8096     1.7820     8.7050    14.2447     4.7279 
   C  22    1.0000     3.6055     6.0507     4.3589     8.1853     2.4230 
   C  23    1.9388     4.5838     5.0580     4.8521     9.1518     1.8563 
   C  24    2.4032     4.4724     5.3478     4.0601     8.9287     1.0001 
   C  25    2.0000     2.6458     7.2756     2.6457     7.0000     2.5888 
   C  26    1.7320     1.7321     7.9546     3.0000     6.2450     3.5189 
   C  27    1.0000     2.0000     7.7643     4.0000     6.5575     3.8481 
   C  28    2.6457     1.0001     8.9223     2.6457     5.2915     4.3172 
   C  29    3.0000     3.0000     7.6763     1.7320     6.9282     2.6975 
   C  30    3.5467     6.3146     3.3318     6.2709    10.8837     2.3742 
   C  31    4.3037     7.1840     2.5876     7.2709    11.7655     3.3277 
   C  32    4.0000     1.0000    10.5964     3.6056     3.6055     6.0478 
   C  33    5.2344     8.0460     1.6181     7.8170    12.6156     3.7186 
   C  34    6.0837     8.9596     1.0000     8.8170    13.5389     4.7147 
   C  35    4.3589     2.0000    11.2086     5.2915     3.6056     7.1192 
   C  36    6.5941     9.2329     1.0000     8.4639    13.7403     4.3603 
   C  37    5.5677     2.6457    11.8578     3.6055     2.6458     7.0290 
   C  38    6.0000     3.0000    12.5280     4.5826     1.7320     7.8160 
   C  39    3.9717     6.9060     4.7032     8.1994    11.3219     5.0681 
   H  40    1.1310     4.1083     5.7525     5.2010     8.6737     2.9427 
   H  41    1.6371     4.5173     5.2158     5.2152     9.0993     2.4762 
   H  42    1.5967     1.4332     8.3837     3.9400     5.9534     4.3626 
   H  43    1.0813     2.1943     7.9231     4.5875     6.6126     4.3186 
   H  44    2.5508     5.5233     4.4272     6.2447    10.0937     3.0283 
   H  45    2.8113     1.5968     8.6911     2.0784     5.6193     3.9223 
   H  46    3.2657     1.0812     9.4441     2.3875     4.8263     4.7179 
   H  47    6.1869     9.1227     1.4537     9.1935    13.7046     5.1389 
   H  48    4.9753     2.5558    11.8263     5.7166     3.1879     7.7224 
   H  49    4.3318     2.3715    11.1706     5.7745     4.0601     7.2932 
   H  50    3.7436     1.4955    10.5912     4.9080     4.0751     6.5191 
   H  51    3.4536     6.3444     5.1589     7.8033    10.7273     4.9206 
   H  52    4.3219     7.1800     5.1615     8.6742    11.5083     5.6633 
   H  53    4.5155     7.4768     4.2888     8.6219    11.9191     5.2848 
   H  54    7.9043    10.4244     1.9171     9.3106    14.8644     5.3474 
   H  55    7.2219     9.5908     2.3266     8.2960    13.9648     4.4241 
   H  56    6.8819     6.4058     9.3609     2.9599     8.7814     4.8680 
   H  57    6.8119     5.8734    10.0671     2.4378     7.8279     5.3179 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7320     0.0000 
   O   9    5.2954     3.8540     0.0000 
   O  10    6.6449     5.8032     3.0000     0.0000 
   O  11    3.6055     5.2915     8.8543     9.7409     0.0000 
   O  12    5.1962     6.9282    10.1788    10.5636     2.0000     0.0000 
   O  13    3.2756     3.0305     6.4387     8.7754     5.1785     7.1670 
   N  14    2.6457     2.0000     2.9818     4.0162     6.0000     7.2111 
   N  15    5.0655     4.0892     1.7320     1.7321     8.3642     9.4059 
   N  16    7.0646     6.0069     2.6457     1.0001    10.3354    11.2866 
   N  17    4.0000     5.5677     8.1521     8.0972     3.0000     2.6458 
   N  18    7.0982     5.5731     1.8366     3.5129    10.6764    12.0151 
   N  19    2.6458     4.3589     7.5388     8.1232     1.7320     2.6458 
   N  20    4.5826     6.2450     9.0577     9.0935     2.6458     1.7320 
   N  21    8.3827     6.7306     3.4093     5.2268    11.9882    13.4603 
   C  22    3.4641     3.0000     2.9850     3.2182     6.5574     7.5498 
   C  23    4.0663     3.1689     2.0000     2.6457     7.3843     8.4861 
   C  24    3.3901     2.2361     1.9952     3.5807     6.8898     8.1836 
   C  25    1.7320     1.7320     3.9339     4.9250     5.0000     6.2450 
   C  26    2.0000     2.6457     4.6989     5.1583     4.5826     5.5678 
   C  27    3.0000     3.4641     4.7009     4.5645     5.2915     6.0000 
   C  28    1.7320     2.9999     5.6271     6.1428     3.6056     4.5826 
   C  29    1.0000     1.0000     4.2961     5.7471     4.5826     6.0828 
   C  30    5.6047     4.3735     1.0000     2.0000     9.0495    10.2112 
   C  31    6.5983     5.3673     1.7320     1.7321    10.0162    11.1233 
   C  32    3.0000     4.5826     7.3385     7.5639     2.6457     3.0000 
   C  33    7.2312     5.8492     2.0000     2.6458    10.7359    11.9383 
   C  34    8.2258     6.8482     2.9964     3.0884    11.7162    12.8825 
   C  35    4.5826     6.0000     8.1532     7.7325     4.0000     3.4641 
   C  36    8.0361     6.4649     2.8220     4.2636    11.6278    12.9974 
   C  37    3.4641     5.1961     8.5099     9.1165     1.0000     1.7321 
   C  38    4.3590     6.0828     9.2208     9.5637     1.7321     1.0000 
   C  39    7.3162     6.6296     4.0000     1.0000    10.2166    10.8743 
   H  40    4.2904     3.8277     3.0308     2.4931     7.2500     8.1041 
   H  41    4.3641     3.6580     2.4281     2.2822     7.5185     8.4877 
   H  42    2.9561     3.7221     5.2991     5.1463     4.8263     5.4216 
   H  43    3.5889     4.0761     5.0059     4.4820     5.6192     6.1381 
   H  44    5.4198     4.5822     2.2901     1.2346     8.5878     9.5135 
   H  45    1.1267     2.4267     5.3455     6.1659     3.6167     4.8385 
   H  46    1.6279     3.1671     6.1160     6.7529     2.9898     4.0630 
   H  47    8.5560     7.2496     3.4280     2.9448    11.9924    13.0825 
   H  48    5.0675     6.5442     8.7721     8.3244     4.0478     3.1995 
   H  49    5.0104     6.3328     8.2153     7.5641     4.6200     4.0131 
   H  50    4.1339     5.4718     7.5345     7.1453     4.0478     3.8121 
   H  51    6.8928     6.3253     4.0478     1.1766     9.6899    10.2964 
   H  52    7.7679     7.1642     4.6200     1.6200    10.5485    11.1079 
   H  53    7.7659     6.9758     4.0478     1.1766    10.7533    11.4566 
   H  54    8.9991     7.3412     4.0156     5.6754    12.6043    14.0804 
   H  55    8.0296     6.3460     3.2831     5.4300    11.6289    13.1563 
   H  56    3.7926     3.3134     6.4527     8.9344     5.7941     7.7846 
   H  57    3.4008     3.4468     6.9897     9.2392     4.8284     6.8281 

              O  13      N  14      N  15      N  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    5.0189     0.0000 
   N  15    7.0450     2.4230     0.0000 
   N  16    8.8704     4.4230     2.0000     0.0000 
   N  17    6.9156     5.1961     7.1192     8.8905     0.0000 
   N  18    7.8777     4.8126     3.0883     2.6766     9.9567     0.0000 
   N  19    5.2487     4.5826     6.8449     8.7760     1.7320     9.3754 
   N  20    7.2178     6.0828     8.0849     9.8785     1.0001    10.8755 
   N  21    8.5637     6.3473     4.8528     4.3154    11.5411     1.7820 
   C  22    6.0160     1.0000     1.8563     3.7820     5.2915     4.7129 
   C  23    6.1730     1.4231     1.0000     3.0000     6.2851     3.7046 
   C  24    5.1973     1.0083     1.8562     3.7819     6.2044     3.8317 
   C  25    4.5234     1.0000     3.3989     5.3950     4.3589     5.7704 
   C  26    5.1706     1.7320     3.8481     5.7783     3.4641     6.5181 
   C  27    6.1431     2.0000     3.5189     5.3037     3.6055     6.4448 
   C  28    5.0006     2.6457     4.8466     6.7773     2.6458     7.4581 
   C  29    3.5296     1.7320     4.1204     6.1127     4.5826     6.1031 
   C  30    7.1629     3.0503     0.9999     1.7320     8.0099     2.0886 
   C  31    8.1137     4.0187     1.7320     1.0000     8.8509     1.7819 
   C  32    5.9625     4.3589     6.4364     8.2921     1.0000     9.1624 
   C  33    8.3969     4.7522     2.6457     1.7320     9.7373     1.0000 
   C  34    9.3612     5.7223     3.5128     2.0886    10.6320     1.6180 
   C  35    7.6699     5.2915     6.9468     8.5896     1.0000     9.9089 
   C  36    8.5999     5.8033     4.0553     3.3317    10.9558     1.0000 
   C  37    5.6409     5.5677     7.8443     9.7755     2.0000    10.3458 
   C  38    6.6404     6.2450     8.4137    10.2881     1.7321    11.0556 
   C  39    9.6363     4.7480     2.6458     1.7321     8.3227     4.3965 
   H  40    6.8526     1.8345     1.4997     3.1878     5.7126     4.5736 
   H  41    6.6841     1.7539     0.9545     2.8221     6.1701     3.9891 
   H  42    6.1994     2.5068     4.1387     5.9080     2.9898     7.0559 
   H  43    6.7580     2.5068     3.6604     5.3002     3.6166     6.6846 
   H  44    7.5739     2.7842     0.6201     1.7732     7.1332     3.4315 
   H  45    4.4021     2.4059     4.7475     6.7232     3.1512     7.1820 
   H  46    4.7803     3.1512     5.4234     7.3706     2.4059     7.9521 
   H  47    9.8478     5.9939     3.6765     1.9696    10.7643     2.2160 
   H  48    8.0706     5.9014     7.5638     9.1916     1.1766    10.5289 
   H  49    8.1642     5.4428     6.9107     8.4573     1.6200     9.9299 
   H  50    7.3000     4.6841     6.3303     7.9905     1.1766     9.2889 
   H  51    9.3511     4.3873     2.5121     2.1115     7.7300     4.6894 
   H  52   10.1828     5.2463     3.2380     2.2901     8.5186     4.9665 
   H  53    9.9520     5.1582     2.9083     1.5201     8.9191     4.1757 
   H  54    9.1123     6.9633     5.4143     4.7308    12.1556     2.3266 
   H  55    8.0402     6.1299     4.8559     4.5736    11.3220     1.9172 
   H  56    0.6200     5.3126     7.2033     8.9611     7.5126     7.7869 
   H  57    0.6200     5.3968     7.5146     9.3763     6.7957     8.4652 

              N  19      N  20      N  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20    2.0000     0.0000 
   N  21   10.8154    12.4273     0.0000 
   C  22    5.0000     6.2450     6.3860     0.0000 
   C  23    5.8966     7.2287     5.3865     1.0083     0.0000 
   C  24    5.5440     7.0879     5.3401     1.4230     1.0083     0.0000 
   C  25    3.6055     5.1962     7.2475     1.7320     2.4033     1.9388 
   C  26    3.0000     4.3590     8.0782     2.0000     2.9185     2.7403 
   C  27    3.6056     4.5826     8.1087     1.7320     2.7403     2.9185 
   C  28    2.0000     3.4642     8.9719     2.9999     3.9074     3.6402 
   C  29    3.4641     5.2915     7.4184     2.6457     3.1279     2.3981 
   C  30    7.6082     8.9587     3.8542     2.7189     1.7320     2.2198 
   C  31    8.5421     9.8168     3.5201     3.5807     2.6458     3.2181 
   C  32    1.0000     1.7321    10.6989     4.5826     5.5463     5.3614 
   C  33    9.3273    10.6894     2.5876     4.4461     3.4641     3.8520 
   C  34   10.2846    11.5958     2.5876     5.3542     4.3965     4.8415 
   C  35    2.6457     1.7321    11.5624     5.1961     6.2044     6.2851 
   C  36   10.3550    11.8724     1.0000     5.7114     4.7031     4.8152 
   C  37    1.0000     1.7321    11.7563     6.0000     6.8935     6.5175 
   C  38    1.7321     1.0000    12.5277     6.5575     7.5009     7.2270 
   C  39    8.5461     9.3224     6.0457     3.8521     3.4641     4.4461 
   H  40    5.6321     6.6958     6.3215     0.8500     1.1367     1.9892 
   H  41    5.9554     7.1400     5.7278     0.9612     0.6199     1.5983 
   H  42    3.1103     3.9717     8.7083     2.3451     3.3528     3.4688 
   H  43    3.8981     4.6148     8.3922     2.0295     3.0085     3.3518 
   H  44    7.0092     8.1169     5.2133     2.0320     1.4158     2.3784 
   H  45    2.1944     3.8918     8.6295     2.9560     3.7692     3.3515 
   H  46    1.4332     3.1022     9.4192     3.5888     4.4672     4.1209 
   H  47   10.5129    11.7411     3.1609     5.5327     4.6191     5.1667 
   H  48    2.9083     1.5201    12.1812     5.8161     6.8244     6.8979 
   H  49    3.2380     2.2901    11.6190     5.2330     6.2349     6.4134 
   H  50    2.5121     2.1115    10.9438     4.5761     5.5844     5.6740 
   H  51    8.0046     8.7289     6.3976     3.4449     3.1995     4.2046 
   H  52    8.8550     9.5145     6.5787     4.3153     4.0130     5.0079 
   H  53    9.0977     9.9191     5.7394     4.3104     3.8121     4.7567 
   H  54   11.4354    13.0444     0.6200     6.9846     5.9818     5.9567 
   H  55   10.5170    12.1846     0.6200     6.2632     5.2831     5.1230 
   H  56    5.8569     7.8314     8.3497     6.3124     6.3781     5.3815 
   H  57    5.0897     7.0152     9.1782     6.3834     6.6142     5.6593 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.7320     1.0000     0.0000 
   C  28    1.7320     1.0000     1.7320     0.0000 
   C  29    1.0000     1.7320     2.6457     2.0000     0.0000 
   C  30    4.0500     4.6464     4.4359     5.6291     4.6167     0.0000 
   C  31    5.0179     5.5569     5.2489     6.5505     5.6132     1.0000 
   C  32    3.4641     2.6458     3.0000     1.7321     3.6055     7.2782 
   C  33    5.7471     6.3765     6.1518     7.3557     6.2325     1.7320 
   C  34    6.7205     7.3150     7.0308     8.3024     7.2279     2.6767 
   C  35    4.5826     3.6055     3.4641     3.0000     5.0000     7.8897 
   C  36    6.7527     7.5141     7.4434     8.4488     7.0468     3.0608 
   C  37    4.5826     4.0000     4.5826     3.0000     4.3589     8.6013 
   C  38    5.2915     4.5826     5.0001     3.6056     5.1962     9.2288 
   C  39    5.5841     5.6672     4.9410     6.6149     6.4720     3.0000 
   H  40    2.5622     2.6686     2.1163     3.6498     3.4940     2.4891 
   H  41    2.6429     2.9565     2.5668     3.9559     3.4839     1.9149 
   H  42    2.0296     1.0813     0.6200     1.4156     2.8114     5.0545 
   H  43    2.3451     1.5967     0.6200     2.1828     3.2657     4.6262 
   H  44    3.7083     4.0161     3.5364     5.0128     4.5138     1.4157 
   H  45    1.4155     1.0812     2.0295     0.6199     1.4332     5.4518 
   H  46    2.1829     1.5968     2.3451     0.6200     2.1944     6.1755 
   H  47    6.9934     7.5216     7.1595     8.5180     7.5646     2.9537 
   H  48    5.1724     4.2047     4.0841     3.5505     5.5456     8.5087 
   H  49    4.8212     3.8242     3.5191     3.3533     5.3371     7.8782 
   H  50    4.0019     3.0148     2.8441     2.4825     4.4738     7.2708 
   H  51    5.1662     5.1720     4.4010     6.0984     6.0885     3.0634 
   H  52    6.0400     6.0446     5.2570     6.9638     6.9557     3.6200 
   H  53    6.0369     6.1850     5.4979     7.1479     6.8900     3.0634 
   H  54    7.8666     8.6935     8.7106     9.5903     8.0366     4.4144 
   H  55    6.9894     7.8600     7.9644     8.7209     7.0851     3.8748 
   H  56    4.9107     5.6239     6.5766     5.5245     3.9360     7.2364 
   H  57    4.8122     5.3676     6.3587     5.0835     3.8124     7.6827 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    8.1633     0.0000 
   C  33    0.9999     9.0102     0.0000 
   C  34    1.7820     9.9346     1.0000     0.0000 
   C  35    8.6608     1.7320     9.5916    10.4385     0.0000 
   C  36    2.5875    10.1572     1.6180     1.6179    10.9074     0.0000 
   C  37    9.5392     1.7320    10.3172    11.2780     3.0000    11.3202 
   C  38   10.1340     2.0000    10.9580    11.8970     2.6458    12.0421 
   C  39    2.6458     7.8951     3.4641     3.7047     7.8462     5.0580 
   H  40    3.1863     5.1066     4.1351     4.9622     5.4764     5.5498 
   H  41    2.6821     5.5059     3.5985     4.4641     5.9932     4.9722 
   H  42    5.8682     2.4267     6.7716     7.6502     2.8555     8.0551 
   H  43    5.3619     3.1671     6.3050     7.1368     3.3038     7.6754 
   H  44    1.8397     6.5197     2.8292     3.5833     6.8746     4.3521 
   H  45    6.4073     2.1829     7.1580     8.1266     3.5888     8.1607 
   H  46    7.1130     1.4155     7.8942     8.8521     2.9560     8.9355 
   H  47    1.9763    10.1096     1.4537     0.6200    10.5146     2.2159 
   H  48    9.2756     2.1114    10.2090    11.0521     0.6200    11.5274 
   H  49    8.5994     2.2901     9.5529    10.3653     0.6200    10.9234 
   H  50    8.0469     1.5200     8.9746     9.8257     0.6200    10.2874 
   H  51    2.9084     7.3275     3.8121     4.1700     7.2368     5.4274 
   H  52    3.2380     8.1554     4.0130     4.1623     7.9791     5.5837 
   H  53    2.5122     8.4700     3.1995     3.2907     8.4571     4.7410 
   H  54    4.0024    11.3166     3.0317     2.8490    12.1678     1.4158 
   H  55    3.6990    10.4527     2.8491     3.0317    11.3947     1.4158 
   H  56    8.1592     6.5517     8.3697     9.3131     8.2499     8.4557 
   H  57    8.6456     5.8760     8.9611     9.9322     7.6029     9.2014 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0001     0.0000 
   C  39    9.5224     9.8799     0.0000 
   H  40    6.6272     7.1047     3.0373     0.0000 
   H  41    6.9552     7.4922     2.9966     0.6031     0.0000 
   H  42    4.0631     4.4226     5.4729     2.7242     3.1861     0.0000 
   H  43    4.8384     5.1440     4.7362     2.1756     2.7134     0.7970 
   H  44    8.0080     8.5151     2.0699     1.4211     1.0740     4.1453 
   H  45    3.1671     3.8982     6.7206     3.6967     3.9143     1.8728 
   H  46    2.4267     3.1102     7.2342     4.2609     4.5486     1.9785 
   H  47   11.5109    12.0901     3.4126     5.0561     4.6054     7.7746 
   H  48    3.0634     2.5121     8.4109     6.0901     6.6106     3.4752 
   H  49    3.6200     3.2380     7.6020     5.4181     5.9656     2.9448 
   H  50    3.0634     2.9083     7.2904     4.8643     5.3764     2.2361 
   H  51    8.9730     9.3046     0.6200     2.6040     2.6674     4.9134 
   H  52    9.8168    10.1206     0.6200     3.4779     3.5102     5.7538 
   H  53   10.0800    10.4603     0.6200     3.5269     3.4077     6.0441 
   H  54   12.3760    13.1476     6.4476     6.8946     6.3052     9.3127 
   H  55   11.4404    12.2398     6.3024     6.2814     5.6799     8.5510 
   H  56    6.2605     7.2601     9.8262     7.1335     6.9183     6.6735 
   H  57    5.3793     6.3711    10.0763     7.2289     7.1005     6.3566 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.5715     0.0000 
   H  45    2.5702     4.9875     0.0000 
   H  46    2.7656     5.6117     0.7971     0.0000 
   H  47    7.2129     3.6421     8.3835     9.0855     0.0000 
   H  48    3.9156     7.4842     4.1207     3.4424    11.1221     0.0000 
   H  49    3.2522     6.7837     3.9640     3.4017    10.4050     0.8768 
   H  50    2.6957     6.2671     3.0901     2.5288     9.9086     1.2400 
   H  51    4.1619     1.8960     6.2389     6.7184     3.9332     7.7981 
   H  52    4.9889     2.6457     7.1135     7.5837     3.8071     8.5233 
   H  53    5.3208     2.3964     7.2235     7.7653     2.9309     9.0247 
   H  54    8.9832     5.7466     9.2495    10.0390     3.3663    12.7870 
   H  55    8.2881     5.2754     8.3460     9.1409     3.6317    12.0107 
   H  56    7.1954     7.7566     4.9164     5.3384     9.8234     8.6622 
   H  57    6.9642     8.0249     4.5109     4.7922    10.4088     7.9653 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    6.9857     6.6859     0.0000 
   H  52    7.6910     7.4467     0.8768     0.0000 
   H  53    8.2189     7.8974     1.2399     0.8768     0.0000 
   H  54   12.2165    11.5487     6.8348     6.9555     6.0989     0.0000 
   H  55   11.4834    10.7792     6.6066     6.8607     6.0467     1.0739 
   H  56    8.7334     7.8650     9.5750    10.3889    10.1091     8.8780 
   H  57    8.1249     7.2754     9.7659    10.6094    10.4143     9.7291 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    7.8041     0.0000 
   H  57    8.6574     1.0738     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
  Na   4    0.0000000000
  Na   5    0.0000000000
   O   6    0.0000000000
   O   7   -0.5000000000
   O   8   -0.5000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12   -1.0000000000
   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
   N  20    0.0000000000
   N  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


BOND ANGLES
  22    1   27   C3   S3   C3    119.999
  28    2   32   C3   S3  Car    120.001
  34    3   36  Car   S2  Car    107.994
  16   10   39   N2   O2   C3    120.003
  56   13   57   HO   O3   HO    119.997
  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    120.005
  23   15   44   C3  Nam   HC    119.997
  30   15   44   C2  Nam   HC    119.998
  10   16   31   O2   N2   C2    120.003
  20   17   32  Nar  Nar  Car    120.001
  20   17   35  Nar  Nar   C3    119.998
  32   17   35  Car  Nar   C3    120.001
  33   18   36  Car  Nar  Car    108.001
  32   19   37  Car  Nar  Car    120.001
  17   20   38  Nar  Nar  Car    119.998
  36   21   54  Car  Npl   HC    119.993
  36   21   55  Car  Npl   HC    120.003
  54   21   55   HC  Npl   HC    120.004
   1   22   14   S3   C3  Nam    120.001
   1   22   23   S3   C3   C3    149.761
   1   22   40   S3   C3   HC     74.881
  14   22   23  Nam   C3   C3     90.239
  14   22   40  Nam   C3   HC    165.119
  23   22   40   C3   C3   HC     74.880
  15   23   22  Nam   C3   C3    135.125
  15   23   24  Nam   C3   C2    135.113
  15   23   41  Nam   C3   HC     67.563
  22   23   24   C3   C3   C2     89.761
  22   23   41   C3   C3   HC     67.562
  24   23   41   C2   C3   HC    157.323
   6   24   14   O2   C2  Nam    135.115
   6   24   23   O2   C2   C3    135.117
  14   24   23  Nam   C2   C3     89.767
  14   25   26  Nam   C2   C2    119.999
  14   25   29  Nam   C2  Cac    120.001
  26   25   29   C2   C2  Cac    120.001
  25   26   27   C2   C2   C3    120.001
  25   26   28   C2   C2   C3    119.999
  27   26   28   C3   C2   C3    120.001
   1   27   26   S3   C3   C2    120.001
   1   27   42   S3   C3   HC    159.993
   1   27   43   S3   C3   HC     80.004
  26   27   42   C2   C3   HC     80.006
  26   27   43   C2   C3   HC    159.996
  42   27   43   HC   C3   HC     79.990
   2   28   26   S3   C3   C2    120.001
   2   28   45   S3   C3   HC    159.999
   2   28   46   S3   C3   HC     79.990
  26   28   45   C2   C3   HC     80.000
  26   28   46   C2   C3   HC    160.009
  45   28   46   HC   C3   HC     80.009
   7   29    8 O.co2  Cac O.co2    119.999
   7   29   25 O.co2  Cac   C2    120.001
   8   29   25 O.co2  Cac   C2    120.001
   9   30   15   O2   C2  Nam    119.999
   9   30   31   O2   C2   C2    119.996
  15   30   31  Nam   C2   C2    120.005
  16   31   30   N2   C2   C2    119.996
  16   31   33   N2   C2  Car    119.999
  30   31   33   C2   C2  Car    120.005
   2   32   17   S3  Car  Nar    119.999
   2   32   19   S3  Car  Nar    120.001
  17   32   19  Nar  Car  Nar    120.001
  18   33   31  Nar  Car   C2    126.001
  18   33   34  Nar  Car  Car    107.996
  31   33   34   C2  Car  Car    126.004
   3   34   33   S2  Car  Car    108.004
   3   34   47   S2  Car   HC    125.997
  33   34   47  Car  Car   HC    126.000
  17   35   48  Nar   C3   HC     90.000
  17   35   49  Nar   C3   HC    179.974
  17   35   50  Nar   C3   HC     90.000
  48   35   49   HC   C3   HC     90.000
  48   35   50   HC   C3   HC    179.974
  49   35   50   HC   C3   HC     90.000
   3   36   18   S2  Car  Nar    108.005
   3   36   21   S2  Car  Npl    125.998
  18   36   21  Nar  Car  Npl    125.997
  11   37   19   O2  Car  Nar    120.001
  11   37   38   O2  Car  Car    119.998
  19   37   38  Nar  Car  Car    120.001
  12   38   20   O-  Car  Nar    120.001
  12   38   37   O-  Car  Car    120.001
  20   38   37  Nar  Car  Car    119.998
  10   39   51   O2   C3   HC     89.998
  10   39   52   O2   C3   HC    179.974
  10   39   53   O2   C3   HC     90.002
  51   39   52   HC   C3   HC     90.000
  51   39   53   HC   C3   HC    179.974
  52   39   53   HC   C3   HC     90.000


TORSION ANGLES
  27    1   22   14      0.026
  27    1   22   23    179.974
  27    1   22   40    179.974
  22    1   27   26      0.026
  22    1   27   42    179.974
  22    1   27   43    179.974
  32    2   28   26    179.974
  32    2   28   45      0.026
  32    2   28   46      0.026
  28    2   32   17    179.974
  28    2   32   19      0.026
  36    3   34   33      0.026
  36    3   34   47    179.974
  34    3   36   18      0.026
  34    3   36   21    179.974
  39   10   16   31    179.974
  16   10   39   51    179.974
  16   10   39   52    179.974
  16   10   39   53      0.026
  24   14   22    1    179.974
  24   14   22   23      0.026
  24   14   22   40      0.026
  25   14   22    1      0.026
  25   14   22   23    179.974
  25   14   22   40    179.974
  22   14   24    6    179.974
  22   14   24   23      0.026
  25   14   24    6      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
  22   23   15   30    179.974
  22   23   15   44      0.026
  24   23   15   30      0.026
  24   23   15   44    179.974
  41   23   15   30    179.974
  41   23   15   44      0.026
  23   15   30    9      0.026
  23   15   30   31    179.974
  44   15   30    9    179.974
  44   15   30   31      0.026
  10   16   31   30      0.026
  10   16   31   33    179.974
  32   17   20   38      0.026
  35   17   20   38    179.974
  20   17   32    2    179.974
  20   17   32   19      0.026
  35   17   32    2      0.026
  35   17   32   19    179.974
  20   17   35   48      0.026
  20   17   35   49    180.000
  20   17   35   50    179.974
  32   17   35   48    179.974
  32   17   35   49    180.000
  32   17   35   50      0.026
  36   18   33   31    179.974
  36   18   33   34      0.026
  33   18   36    3      0.026
  33   18   36   21    179.974
  37   19   32    2    179.974
  37   19   32   17      0.026
  32   19   37   11    179.974
  32   19   37   38      0.026
  17   20   38   12    179.974
  17   20   38   37      0.026
  54   21   36    3      0.026
  54   21   36   18    179.974
  55   21   36    3    179.974
  55   21   36   18      0.026
   1   22   23   15      0.026
   1   22   23   24    179.974
   1   22   23   41      0.026
  14   22   23   15    179.974
  14   22   23   24      0.026
  14   22   23   41    179.974
  40   22   23   15      0.026
  40   22   23   24    179.974
  40   22   23   41      0.026
  15   23   24    6      0.026
  15   23   24   14    179.974
  22   23   24    6    179.974
  22   23   24   14      0.026
  41   23   24    6    179.974
  41   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    7    179.974
  14   25   29    8      0.026
  26   25   29    7      0.026
  26   25   29    8    179.974
  25   26   27    1      0.026
  25   26   27   42    179.974
  25   26   27   43    179.974
  28   26   27    1    179.974
  28   26   27   42      0.026
  28   26   27   43      0.026
  25   26   28    2    179.974
  25   26   28   45      0.026
  25   26   28   46      0.026
  27   26   28    2      0.026
  27   26   28   45    179.974
  27   26   28   46    179.974
   9   30   31   16    179.974
   9   30   31   33      0.026
  15   30   31   16      0.026
  15   30   31   33    179.974
  16   31   33   18    179.974
  16   31   33   34      0.026
  30   31   33   18      0.026
  30   31   33   34    179.974
  18   33   34    3      0.026
  18   33   34   47    179.974
  31   33   34    3    179.974
  31   33   34   47      0.026
  11   37   38   12      0.026
  11   37   38   20    179.974
  19   37   38   12    179.974
  19   37   38   20      0.026


CHIRAL ATOMS
  19   37   38   20      0.026
  19   37   38   20      0.026