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7-[[2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
7-[[2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ID: AN-36717
CAS:78439-06-2
Supplier:AN PharmaTech Co Ltd

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SMILES:S1C2N(C(=O)C2NC(=O)C(=NOC(C)(C)C(=O)O)c2nc(sc2)N)C(=C(C1)C[n+]1ccccc1)C(=O)[O-]	2650
FORMULA: C22H22N6O7S2
MASS: 546.5761
EXACT MASS: 546.0991391
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    6.8521     0.0000 
   O   3    3.3989     5.0431     0.0000 
   O   4    3.6055     8.6751     3.6786     0.0000 
   O   5    3.6056     7.1821     2.1435     1.7321     0.0000 
   O   6    3.9388     3.3805     1.7186     5.2954     3.8539     0.0000 
   O   7    5.2468     2.8220     5.0192     8.0642     6.9829     3.4640 
   O   8    6.9715     4.8892     7.5496    10.2420     9.3803     6.0827 
   O   9    5.5481     5.4210     6.7680     9.0012     8.3609     5.5677 
   N  10    1.7321     6.2929     1.8562     2.6458     2.0000     2.9817 
   N  11    2.5888     4.2636     2.4254     5.0655     4.0892     1.7320 
   N  12    3.0000     9.6411     5.2269     2.6458     4.0001     6.4241 
   N  13    4.3112     3.0608     4.0935     7.0646     6.0068     2.6457 
   N  14    5.6035     1.6181     3.4409     7.0982     5.5730     1.8366 
   N  15    7.3153     1.7820     4.7280     8.3828     6.7306     3.4094 
   C  16    1.0001     6.0506     2.4230     3.4641     3.0000     2.9849 
   C  17    1.9388     5.0580     1.8562     4.0662     3.1688     2.0000 
   C  18    2.4033     5.3479     1.0000     3.3901     2.2360     1.9952 
   C  19    2.0000     7.2756     2.5888     1.7320     1.7321     3.9339 
   C  20    1.7320     7.9546     3.5189     2.0000     2.6458     4.6989 
   C  21    1.0000     7.7643     3.8481     3.0000     3.4641     4.7009 
   C  22    2.6457     8.9223     4.3172     1.7320     3.0000     5.6271 
   C  23    3.0000     7.6763     2.6975     1.0000     1.0001     4.2961 
   C  24    3.5467     3.3318     2.3741     5.6046     4.3734     0.9999 
   C  25    4.3037     2.5876     3.3277     6.5983     5.3672     1.7320 
   C  26    4.0000    10.5964     6.0478     3.0000     4.5826     7.3385 
   C  27    2.6458     9.4847     5.4540     3.4641     4.5827     6.4255 
   C  28    5.2344     1.6181     3.7186     7.2312     5.8492     2.0000 
   C  29    4.5826    11.3413     6.9468     4.0000     5.5678     8.1521 
   C  30    3.4641    10.3102     6.4364     4.3589     5.5678     7.3410 
   C  31    4.3589    11.2086     7.1192     4.5826     6.0000     8.1532 
   C  32    5.5311     3.6927     5.8203     8.6257     7.6834     4.3588 
   C  33    6.0837     1.0000     4.7147     8.2258     6.8482     2.9964 
   C  34    6.4716     3.3869     6.4294     9.4440     8.3951     4.8439 
   C  35    4.6157     4.2192     5.3305     7.8496     7.0423     4.0663 
   C  36    5.9715     4.6162     6.6752     9.2614     8.4445     5.2914 
   C  37    6.5942     1.0000     4.3604     8.0361     6.4649     2.8221 
   H  38    1.1311     5.7524     2.9426     4.2904     3.8277     3.0307 
   H  39    1.5733     5.2917     2.7062     4.4914     3.8490     2.6067 
   H  40    1.5968     8.3837     4.3626     2.9561     3.7220     5.2991 
   H  41    1.0813     7.9231     4.3186     3.5889     4.0761     5.0059 
   H  42    2.5507     4.4272     3.0282     5.4197     4.5821     2.2900 
   H  43    2.8114     8.6911     3.9223     1.1266     2.4267     5.3455 
   H  44    3.2657     9.4441     4.7178     1.6278     3.1671     6.1159 
   H  45    4.3433    10.7593     6.0578     2.7431     4.4187     7.4475 
   H  46    2.0698     8.9217     5.0627     3.5191     4.4187     5.9252 
   H  47    5.1927    11.9262     7.4579     4.3433     5.9770     8.7111 
   H  48    3.5191    10.2991     6.6750     4.8708     5.9770     7.4516 
   H  49    4.8707    11.7213     7.7168     5.1927     6.6200     8.7128 
   H  50    6.1869     1.4537     5.1389     8.5560     7.2495     3.4280 
   H  51    4.3783     3.7482     4.7745     7.4546     6.5565     3.4583 
   H  52    4.0683     4.6248     5.1023     7.3955     6.6891     4.0015 
   H  53    4.9204     4.7247     5.8994     8.2724     7.5478     4.6776 
   H  54    6.6923     3.9991     6.9084     9.7982     8.8234     5.3673 
   H  55    7.0630     3.3365     6.8533     9.9680     8.8643     5.2188 
   H  56    6.3045     2.7782     5.9765     9.1183     7.9920     4.3460 
   H  57    7.9043     1.9172     5.3474     8.9991     7.3411     4.0156 
   H  58    7.2220     2.3266     4.4242     8.0297     6.3460     3.2832 
   H  59    7.3052     5.5032     8.0773    10.6571     9.8603     6.6486 

              O   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6458     0.0000 
   O   9    2.6458     1.7320     0.0000 
   N  10    5.4229     7.6210     6.4654     0.0000 
   N  11    2.9999     5.2915     4.3589     2.4230     0.0000 
   N  12    8.2432     9.8943     8.3686     3.4642     5.4540     0.0000 
   N  13    0.9999     3.4641     3.0000     4.4230     2.0000     7.2949 
   N  14    2.9963     5.5471     5.5796     4.8124     3.0883     8.2348 
   N  15    4.3771     6.6453     7.0228     6.3473     4.8529     9.8097 
   C  16    4.7677     6.7915     5.5452     1.0000     1.8562     3.6056 
   C  17    4.0000     6.2450     5.1962     1.4229     1.0001     4.5837 
   C  18    4.7678     7.1453     6.1761     1.0082     1.8563     4.4724 
   C  19    6.3939     8.5154     7.2723     1.0001     3.3989     2.6458 
   C  20    6.7586     8.6596     7.2744     1.7321     3.8481     1.7321 
   C  21    6.2451     7.9393     6.4704     2.0000     3.5189     2.0000 
   C  22    7.7557     9.6135     8.1854     2.6458     4.8466     1.0001 
   C  23    7.1104     9.3524     8.1815     1.7321     4.1204     3.0000 
   C  24    2.6457     5.1962     4.5826     3.0501     1.0000     6.3146 
   C  25    1.7320     4.3589     4.0000     4.0187     1.7320     7.1840 
   C  26    9.2424    10.8779     9.3337     4.3590     6.4364     1.0000 
   C  27    7.8277     9.2705     7.6800     3.6056     5.2269     1.0000 
   C  28    1.9999     4.5825     4.5825     4.7521     2.6457     8.0460 
   C  29    9.8091    11.2608     9.6514     5.1962     7.1192     1.7320 
   C  30    8.4894     9.7169     8.0631     4.5826     6.0478     1.7320 
   C  31    9.4627    10.7168     9.0608     5.2915     6.9468     2.0000 
   C  32    1.0000     1.7321     1.7321     5.9850     3.6055     8.5180 
   C  33    1.8366     4.0935     4.4634     5.7222     3.5128     8.9596 
   C  34    1.4142     1.5060     2.3942     6.7985     4.3813     9.4680 
   C  35    1.4142     2.3942     1.5060     5.2366     2.9670     7.5808 
   C  36    2.0000     1.0001     1.0000     6.6508     4.3588     8.8973 
   C  37    3.3805     5.7066     6.0263     5.8033     4.0554     9.2330 
   H  38    4.1373     6.0079     4.7108     1.8345     1.4996     4.1084 
   H  39    3.7585     5.7539     4.5520     1.9135     1.0362     4.5141 
   H  40    6.8404     8.4626     6.9505     2.5069     4.1387     1.4332 
   H  41    6.1999     7.7119     6.1743     2.5069     3.6604     2.1943 
   H  42    2.7430     4.8399     3.7980     2.7841     0.6200     5.5232 
   H  43    7.7158     9.7037     8.3455     2.4060     4.7475     1.5968 
   H  44    8.3535    10.2325     8.8047     3.1512     5.4233     1.0813 
   H  45    9.5492    11.2856     9.7772     4.4727     6.6750     1.4158 
   H  46    7.2155     8.6544     7.0720     3.2070     4.6585     1.4158 
   H  47   10.4248    11.8784    10.2647     5.7415     7.7168     2.2900 
   H  48    8.3399     9.4144     7.7321     4.8213     6.0578     2.2901 
   H  49    9.8924    11.0331     9.3520     5.8809     7.4579     2.6199 
   H  50    1.4355     3.4912     3.9749     5.9938     3.6765     9.1227 
   H  51    1.0698     2.8243     2.1242     4.8177     2.4674     7.3741 
   H  52    1.9038     2.9035     1.6789     4.8186     2.6845     7.0085 
   H  53    1.9038     2.0631     0.8902     5.6924     3.5055     7.8313 
   H  54    1.9038     0.8901     2.0631     7.1554     4.7624     9.6697 
   H  55    1.9038     1.6789     2.9035     7.3261     4.9032    10.0619 
   H  56    1.0698     2.1242     2.8242     6.4814     4.0596     9.3033 
   H  57    4.6812     6.7949     7.3120     6.9632     5.4143    10.4244 
   H  58    4.7526     7.1223     7.3908     6.1299     4.8560     9.5909 
   H  59    3.2380     0.6200     1.8396     8.0573     5.7744    10.1792 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    2.6767     0.0000 
   N  15    4.3155     1.7820     0.0000 
   C  16    3.7819     4.7128     6.3860     0.0000 
   C  17    3.0000     3.7046     5.3866     1.0082     0.0000 
   C  18    3.7820     3.8317     5.3402     1.4230     1.0083     0.0000 
   C  19    5.3950     5.7704     7.2476     1.7321     2.4032     1.9388 
   C  20    5.7783     6.5181     8.0783     2.0000     2.9185     2.7403 
   C  21    5.3037     6.4448     8.1088     1.7321     2.7403     2.9185 
   C  22    6.7773     7.4581     8.9720     3.0000     3.9074     3.6402 
   C  23    6.1127     6.1030     7.4185     2.6458     3.1279     2.3980 
   C  24    1.7321     2.0886     3.8543     2.7188     1.7320     2.2198 
   C  25    1.0000     1.7820     3.5201     3.5806     2.6458     3.2182 
   C  26    8.2921     9.1624    10.6990     4.5826     5.5462     5.3614 
   C  27    6.9250     8.1769     9.8348     3.4642     4.4724     4.5838 
   C  28    1.7320     1.0001     2.5877     4.4460     3.4641     3.8521 
   C  29    8.8905     9.9567    11.5412     5.2915     6.2851     6.2044 
   C  30    7.6315     9.0581    10.7450     4.3590     5.3614     5.5463 
   C  31    8.5896     9.9089    11.5625     5.1962     6.2044     6.2851 
   C  32    1.7320     3.9959     5.3283     5.2166     4.5826     5.4478 
   C  33    2.0886     1.6181     2.5876     5.3541     4.3965     4.8415 
   C  34    2.3941     4.0936     5.1393     6.0902     5.3785     6.1752 
   C  35    1.5059     4.1444     5.6895     4.3973     3.8822     4.8192 
   C  36    2.6457     4.9956     6.2947     5.8047     5.2915     6.2149 
   C  37    3.3318     1.0001     1.0000     5.7114     4.7032     4.8153 
   H  38    3.1877     4.5735     6.3215     0.8500     1.1367     1.9893 
   H  39    2.7885     4.1135     5.8661     1.0415     0.8500     1.8223 
   H  40    5.9080     7.0559     8.7084     2.3452     3.3528     3.4688 
   H  41    5.3002     6.6846     8.3923     2.0296     3.0085     3.3518 
   H  42    1.7733     3.4315     5.2134     2.0319     1.4158     2.3784 
   H  43    6.7233     7.1820     8.6297     2.9562     3.7692     3.3515 
   H  44    7.3706     7.9520     9.4192     3.5889     4.4671     4.1208 
   H  45    8.5816     9.2823    10.7604     4.8213     5.7455     5.4538 
   H  46    6.3201     7.6473     9.3294     2.9436     3.9473     4.1490 
   H  47    9.5027    10.5245    12.0884     5.8809     6.8682     6.7482 
   H  48    7.5235     9.1151    10.8344     4.4727     5.4538     5.7455 
   H  49    9.0433    10.4512    12.1214     5.7415     6.7482     6.8682 
   H  50    1.9696     2.2161     3.1609     5.5326     4.6191     5.1668 
   H  51    0.8902     3.5507     5.1392     4.0400     3.4258     4.3223 
   H  52    1.6788     4.3509     5.9868     3.9315     3.5214     4.4975 
   H  53    2.1242     4.7449     6.2529     4.8084     4.3791     5.3420 
   H  54    2.8242     4.7006     5.7568     6.3933     5.7474     6.5913 
   H  55    2.9035     4.2723     5.1176     6.6497     5.9032     6.6618 
   H  56    2.0631     3.4913     4.5225     5.8375     5.0589     5.7957 
   H  57    4.7309     2.3266     0.6199     6.9845     5.9818     5.9567 
   H  58    4.5737     1.9172     0.6200     6.2632     5.2832     5.1231 
   H  59    4.0130     6.1617     7.2627     7.1950     6.7056     7.6306 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    1.7320     1.0000     1.7320     0.0000 
   C  23    1.0000     1.7320     2.6457     2.0000     0.0000 
   C  24    4.0500     4.6464     4.4359     5.6291     4.6167     0.0000 
   C  25    5.0179     5.5569     5.2489     6.5505     5.6132     1.0001 
   C  26    3.4641     2.6458     3.0000     1.7321     3.6055     7.2782 
   C  27    3.0000     2.0000     1.7321     1.7321     3.6056     6.1614 
   C  28    5.7471     6.3765     6.1518     7.3557     6.2325     1.7321 
   C  29    4.3589     3.4641     3.6055     2.6458     4.5826     8.0099 
   C  30    4.0000     3.0000     2.6458     2.6458     4.5826     7.0106 
   C  31    4.5826     3.6055     3.4641     3.0000     5.0000     7.8897 
   C  32    6.9143     7.1546     6.5254     8.1348     7.7082     3.4641 
   C  33    6.7205     7.3150     7.0308     8.3024     7.2279     2.6767 
   C  34    7.7550     8.0580     7.4701     9.0471     8.5011     4.0576 
   C  35    6.1218     6.2805     5.5999     7.2456     6.9687     3.0880 
   C  36    7.5322     7.6614     6.9397     8.6138     8.3829     4.3589 
   C  37    6.7528     7.5142     7.4435     8.4489     7.0469     3.0609 
   H  38    2.5623     2.6687     2.1163     3.6499     3.4940     2.4890 
   H  39    2.7620     3.0032     2.5382     3.9982     3.6339     2.0273 
   H  40    2.0295     1.0812     0.6200     1.4155     2.8113     5.0545 
   H  41    2.3451     1.5967     0.6200     2.1828     3.2657     4.6262 
   H  42    3.7082     4.0160     3.5364     5.0128     4.5137     1.4157 
   H  43    1.4156     1.0813     2.0296     0.6200     1.4331     5.4518 
   H  44    2.1828     1.5967     2.3451     0.6200     2.1942     6.1754 
   H  45    3.5191     2.8292     3.3533     1.8397     3.4849     7.4687 
   H  46    2.7430     1.7732     1.2347     1.8397     3.4849     5.6094 
   H  47    4.8707     4.0130     4.2100     3.1408     5.0104     8.5967 
   H  48    4.3433     3.3533     2.8292     3.1408     5.0104     7.0419 
   H  49    5.1927     4.2100     4.0130     3.6200     5.6199     8.4147 
   H  50    6.9934     7.5216     7.1595     8.5180     7.5646     2.9538 
   H  51    5.7399     5.9828     5.3763     6.9663     6.5449     2.4901 
   H  52    5.6635     5.7593     5.0405     6.7101     6.5451     3.0021 
   H  53    6.5404     6.6232     5.8808     7.5657     7.4202     3.6933 
   H  54    8.0895     8.3278     7.6828     9.3054     8.8750     4.5353 
   H  55    8.2940     8.6288     8.0625     9.6216     9.0135     4.4985 
   H  56    7.4572     7.8281     7.3040     8.8250     8.1573     3.6234 
   H  57    7.8666     8.6935     8.7106     9.5903     8.0366     4.4144 
   H  58    6.9895     7.8601     7.9645     8.7210     7.0852     3.8749 
   H  59    8.9258     9.0149     8.2532     9.9508     9.7889     5.7415 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.1633     0.0000 
   C  27    6.9485     1.7320     0.0000 
   C  28    0.9999     9.0102     7.8691     0.0000 
   C  29    8.8509     1.0000     2.0000     9.7373     0.0000 
   C  30    7.7448     2.0000     1.0000     8.6922     1.7320     0.0000 
   C  31    8.6608     1.7320     1.7320     9.5916     1.0000     1.0000 
   C  32    2.6457     9.5154     7.9968     2.9999     9.9961     8.5632 
   C  33    1.7820     9.9346     8.7291     1.0000    10.6320     9.5153 
   C  34    3.1196    10.4672     8.9729     3.1622    10.9706     9.5553 
   C  35    2.5036     8.5745     7.0273     3.1622     9.0272     7.5730 
   C  36    3.6055     9.8824     8.2839     3.9999    10.2774     8.7513 
   C  37    2.5876    10.1573     9.1755     1.6181    10.9559    10.0525 
   H  38    3.1862     5.1067     3.7730     4.1350     5.7127     4.5598 
   H  39    2.7315     5.5085     4.2190     3.6738     6.1428     5.0190 
   H  40    5.8682     2.4267     1.1267     6.7716     2.9898     2.0783 
   H  41    5.3619     3.1671     1.6278     6.3050     3.6166     2.3874 
   H  42    1.8397     6.5196     5.1849     2.8291     7.1332     5.9381 
   H  43    6.4074     2.1829     2.3452     7.1581     3.1512     3.2657 
   H  44    7.1129     1.4157     2.0296     7.8941     2.4060     2.8114 
   H  45    8.3861     0.6200     2.2901     9.1953     1.4158     2.6200 
   H  46    6.3708     2.2901     0.6201     7.3041     2.6200     1.4158 
   H  47    9.4488     1.4157     2.6199    10.3264     0.6200     2.2900 
   H  48    7.7163     2.6200     1.4158     8.6852     2.2901     0.6200 
   H  49    9.1590     2.2900     2.2900    10.1032     1.4158     1.4157 
   H  50    1.9763    10.1096     8.8266     1.4537    10.7643     9.5695 
   H  51    1.8848     8.3734     6.8912     2.5815     8.8859     7.5057 
   H  52    2.6112     7.9984     6.4309     3.4094     8.4302     6.9606 
   H  53    3.1229     8.8149     7.2144     3.7555     9.2083     7.6900 
   H  54    3.6354    10.6650     9.1202     3.7556    11.1200     9.6483 
   H  55    3.5256    11.0617     9.5807     3.4094    11.5770    10.1713 
   H  56    2.6488    10.3031     8.8668     2.5815    10.8546     9.5021 
   H  57    4.0024    11.3166    10.4387     3.0317    12.1556    11.3428 
   H  58    3.6991    10.4528     9.6767     2.8491    11.3221    10.6097 
   H  59    4.9340    11.1520     9.5113     5.1927    11.4876     9.9026 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    9.5559     0.0000 
   C  33   10.4385     2.7494     0.0000 
   C  34   10.5463     1.0000     2.5946     0.0000 
   C  35    8.5676     1.0000     3.2228     2.0000     0.0000 
   C  36    9.7512     1.0000     3.7075     1.4142     1.4142     0.0000 
   C  37   10.9075     4.3397     1.6181     4.2032     4.6902     5.3139 
   H  38    5.4765     4.4864     4.9621     5.3995     3.6195     5.0137 
   H  39    5.9293     4.1763     4.5106     5.0590     3.3600     4.7703 
   H  40    2.8555     7.0894     7.6502     8.0446     6.1484     7.4651 
   H  41    3.3038     6.3861     7.1368     7.3559     5.4272     6.7175 
   H  42    6.8746     3.2069     3.5833     4.0596     2.4674     3.8787 
   H  43    3.5889     8.1659     8.1267     9.0463     7.3163     8.7080 
   H  44    2.9562     8.7472     8.8520     9.6544     7.8626     9.2329 
   H  45    2.2901     9.8744    10.1414    10.8096     8.9532    10.2869 
   H  46    2.2901     7.3770     8.1486     8.3538     6.4072     7.6666 
   H  47    1.4158    10.6159    11.2287    11.5900     9.6472    10.8958 
   H  48    1.4158     8.3436     9.4678     9.3418     7.3459     8.4662 
   H  49    0.6200     9.9375    10.9307    10.9334     8.9425    10.0820 
   H  50   10.5146     2.2437     0.6200     1.9872     2.8494     3.1635 
   H  51    8.4895     1.1766     2.7487     2.0939     0.6200     1.9038 
   H  52    7.9565     1.6200     3.6254     2.6200     0.6200     1.9038 
   H  53    8.6896     1.1765     3.7398     2.0938     0.6200     1.0697 
   H  54   10.6455     1.1766     3.2144     0.6201     2.0939     1.0698 
   H  55   11.1613     1.6201     2.6877     0.6201     2.6201     1.9038 
   H  56   10.4829     1.1766     1.9751     0.6200     2.0939     1.9038 
   H  57   12.1678     5.5925     2.8491     5.2975     6.0405     6.5297 
   H  58   11.3948     5.7291     3.0317     5.6189     6.0061     6.7125 
   H  59   10.9001     2.2901     4.7134     2.1242     2.8243     1.4158 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    5.5499     0.0000 
   H  39    5.0878     0.4634     0.0000 
   H  40    8.0552     2.7244     3.1532     0.0000 
   H  41    7.6755     2.1757     2.6328     0.7971     0.0000 
   H  42    4.3522     1.4209     1.0165     4.1453     3.5715     0.0000 
   H  43    8.1608     3.6968     3.9914     1.8728     2.5703     4.9875 
   H  44    8.9355     4.2610     4.5997     1.9785     2.7657     5.6117 
   H  45   10.2689     5.4168     5.7936     2.8283     3.6051     6.8100 
   H  46    8.6431     3.1868     3.6393     0.7184     1.0201     4.5899 
   H  47   11.5225     6.3216     6.7482     3.5973     4.2353     7.7425 
   H  48   10.1006     4.5583     5.0217     2.3361     2.4458     5.8855 
   H  49   11.4478     5.9733     6.4314     3.4160     3.7987     7.3538 
   H  50    2.2160     5.0560     4.6216     7.7746     7.2129     3.6421 
   H  51    4.1439     3.3165     2.9998     5.9512     5.2694     2.0350 
   H  52    4.9965     3.1222     2.9120     5.5753     4.8412     2.1192 
   H  53    5.2530     3.9965     3.7881     6.3999     5.6492     2.9672 
   H  54    4.8232     5.6591     5.3529     8.2384     7.5211     4.3813 
   H  55    4.2366     5.9796     5.6260     8.6420     7.9610     4.6181 
   H  56    3.5834     5.2013     4.8273     7.8949     7.2402     3.8123 
   H  57    1.4157     6.8945     6.4362     9.3127     8.9833     5.7466 
   H  58    1.4157     6.2814     5.8371     8.5511     8.2882     5.2755 
   H  59    6.3261     6.3894     6.1666     8.7538     7.9868     5.2915 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7970     0.0000 
   H  45    2.1355     1.3415     0.0000 
   H  46    2.3980     2.2861     2.8059     0.0000 
   H  47    3.5955     2.8161     1.6199     3.2400     0.0000 
   H  48    3.7575     3.3701     3.2400     1.6200     2.8059     0.0000 
   H  49    4.2080     3.5651     2.8059     2.8059     1.6200     1.6199 
   H  50    8.3835     9.0855    10.3501     8.2318    11.3694     9.4817 
   H  51    6.9900     7.5770     8.7183     6.2734     9.5047     7.3273 
   H  52    6.8101     7.3291     8.3912     5.8112     9.0500     6.7277 
   H  53    7.6789     8.1854     9.2240     6.5969     9.8269     7.4166 
   H  54    9.3420     9.9190    11.0349     8.5002    11.7399     9.3974 
   H  55    9.6040    10.2255    11.3950     8.9621    12.1960     9.9609 
   H  56    8.7846     9.4232    10.6158     8.2517    11.4717     9.3272 
   H  57    9.2495    10.0389    11.3800     9.9279    12.7046    11.4222 
   H  58    8.3461     9.1409    10.4815     9.1951    11.8543    10.7338 
   H  59   10.0726    10.5708    11.5821     8.9007    12.1018     9.5672 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50   10.9842     0.0000 
   H  51    8.8983     2.4576     0.0000 
   H  52    8.3263     3.3221     0.8768     0.0000 
   H  53    9.0293     3.3116     1.2400     0.8769     0.0000 
   H  54   11.0044     2.6071     2.3532     2.6924     1.9999     0.0000 
   H  55   11.5512     2.0690     2.6924     3.2400     2.6923     0.8769 
   H  56   10.8972     1.3674     2.0000     2.6923     2.3531     1.2400 
   H  57   12.7236     3.3664     5.5180     6.3815     6.5800     5.9053 
   H  58   11.9667     3.6317     5.4306     6.2523     6.5896     6.2388 
   H  59   11.1869     4.1105     3.3150     3.2672     2.3941     1.5059 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    5.2035     4.6930     0.0000 
   H  58    5.6393     4.9991     1.0738     0.0000 
   H  59    2.2501     2.7432     7.4053     7.7419     0.0000 



ATOMIC CHARGES
   S   1   -0.1309279563
   S   2   -0.0604090010
   O   3   -0.2730785154
   O   4   -0.5433218428
   O   5   -0.5433218428
   O   6   -0.2683188608
   O   7   -0.3756100655
   O   8   -0.4777955960
   O   9   -0.2464010162
   N  10   -0.2531616674
   N  11   -0.2963016562
   N  12   -0.1997754005
   N  13   -0.0765644006
   N  14   -0.2233360433
   N  15   -0.3375060592
   C  16    0.1040865569
   C  17    0.1285893269
   C  18    0.2438371635
   C  19    0.0658101568
   C  20    0.0277217754
   C  21    0.0246143234
   C  22    0.1746885785
   C  23    0.0861389287
   C  24    0.2684070840
   C  25    0.1897943925
   C  26    0.1715213876
   C  27    0.1715213876
   C  28    0.1066712897
   C  29    0.0021236337
   C  30    0.0021236337
   C  31   -0.0505940026
   C  32    0.2280990737
   C  33    0.0066618956
   C  34   -0.0119213424
   C  35   -0.0119213424
   C  36    0.3511776567
   C  37    0.1561612921
   H  38    0.0643511835
   H  39    0.0622478638
   H  40    0.0425072530
   H  41    0.0425072530
   H  42    0.1499102681
   H  43    0.1082563759
   H  44    0.1082563759
   H  45    0.1376071047
   H  46    0.1376071047
   H  47    0.0676595014
   H  48    0.0676595014
   H  49    0.0621309639
   H  50    0.0716335558
   H  51    0.0274337017
   H  52    0.0274337017
   H  53    0.0274337017
   H  54    0.0274337017
   H  55    0.0274337017
   H  56    0.0274337017
   H  57    0.1441977886
   H  58    0.1441977886
   H  59    0.2951849814


BOND ANGLES
  16    1   21   C3   S3   C3    120.001
  33    2   37  Car   S2  Car    108.001
  13    7   32   N2   O2   C3    120.000
  36    8   59   C2   O3   HO    119.999
  16   10   18   C3  Nam   C2     90.239
  16   10   19   C3  Nam   C2    119.998
  18   10   19   C2  Nam   C2    149.763
  17   11   24   C3  Nam   C2    119.996
  17   11   42   C3  Nam   HC    119.999
  24   11   42   C2  Nam   HC    120.006
  22   12   26   C3  Nar  Car    120.001
  22   12   27   C3  Nar  Car    119.998
  26   12   27  Car  Nar  Car    120.001
   7   13   25   O2   N2   C2    120.000
  28   14   37  Car  Nar  Car    107.999
  37   15   57  Car  Npl   HC    120.005
  37   15   58  Car  Npl   HC    120.000
  57   15   58   HC  Npl   HC    119.996
   1   16   10   S3   C3  Nam    119.998
   1   16   17   S3   C3   C3    149.769
   1   16   38   S3   C3   HC     74.884
  10   16   17  Nam   C3   C3     90.233
  10   16   38  Nam   C3   HC    165.119
  17   16   38   C3   C3   HC     74.886
  11   17   16  Nam   C3   C3    135.116
  11   17   18  Nam   C3   C2    135.117
  11   17   39  Nam   C3   HC     67.559
  16   17   18   C3   C3   C2     89.767
  16   17   39   C3   C3   HC     67.557
  18   17   39   C2   C3   HC    157.324
   3   18   10   O2   C2  Nam    135.125
   3   18   17   O2   C2   C3    135.113
  10   18   17  Nam   C2   C3     89.761
  10   19   20  Nam   C2   C2    120.001
  10   19   23  Nam   C2  Cac    119.998
  20   19   23   C2   C2  Cac    120.001
  19   20   21   C2   C2   C3    120.001
  19   20   22   C2   C2   C3    119.999
  21   20   22   C3   C2   C3    120.001
   1   21   20   S3   C3   C2    120.001
   1   21   40   S3   C3   HC    160.002
   1   21   41   S3   C3   HC     80.004
  20   21   40   C2   C3   HC     79.997
  20   21   41   C2   C3   HC    159.996
  40   21   41   HC   C3   HC     79.999
  12   22   20  Nar   C3   C2    120.001
  12   22   43  Nar   C3   HC    159.993
  12   22   44  Nar   C3   HC     80.003
  20   22   43   C2   C3   HC     80.006
  20   22   44   C2   C3   HC    159.996
  43   22   44   HC   C3   HC     79.990
   4   23    5 O.co2  Cac O.co2    120.001
   4   23   19 O.co2  Cac   C2    120.001
   5   23   19 O.co2  Cac   C2    119.998
   6   24   11   O2   C2  Nam    120.006
   6   24   25   O2   C2   C2    119.999
  11   24   25  Nam   C2   C2    119.996
  13   25   24   N2   C2   C2    120.000
  13   25   28   N2   C2  Car    119.999
  24   25   28   C2   C2  Car    120.001
  12   26   29  Nar  Car  Car    119.999
  12   26   45  Nar  Car   HC    120.001
  29   26   45  Car  Car   HC    120.001
  12   27   30  Nar  Car  Car    120.001
  12   27   46  Nar  Car   HC    119.997
  30   27   46  Car  Car   HC    120.002
  14   28   25  Nar  Car   C2    125.999
  14   28   33  Nar  Car  Car    107.998
  25   28   33   C2  Car  Car    126.004
  26   29   31  Car  Car  Car    120.001
  26   29   47  Car  Car   HC    119.998
  31   29   47  Car  Car   HC    120.002
  27   30   31  Car  Car  Car    119.999
  27   30   48  Car  Car   HC    120.001
  31   30   48  Car  Car   HC    120.001
  29   31   30  Car  Car  Car    120.001
  29   31   49  Car  Car   HC    120.002
  30   31   49  Car  Car   HC    119.998
   7   32   34   O2   C3   C3     90.000
   7   32   35   O2   C3   C3     90.000
   7   32   36   O2   C3   C2    179.974
  34   32   35   C3   C3   C3    179.974
  34   32   36   C3   C3   C2     90.000
  35   32   36   C3   C3   C2     90.000
   2   33   28   S2  Car  Car    108.004
   2   33   50   S2  Car   HC    125.997
  28   33   50  Car  Car   HC    126.000
  32   34   54   C3   C3   HC     90.001
  32   34   55   C3   C3   HC    179.974
  32   34   56   C3   C3   HC     90.002
  54   34   55   HC   C3   HC     90.000
  54   34   56   HC   C3   HC    179.974
  55   34   56   HC   C3   HC     89.998
  32   35   51   C3   C3   HC     89.998
  32   35   52   C3   C3   HC    179.974
  32   35   53   C3   C3   HC     89.990
  51   35   52   HC   C3   HC     90.000
  51   35   53   HC   C3   HC    179.974
  52   35   53   HC   C3   HC     90.011
   8   36    9   O3   C2   O2    119.996
   8   36   32   O3   C2   C3    120.000
   9   36   32   O2   C2   C3    120.004
   2   37   14   S2  Car  Nar    107.998
   2   37   15   S2  Car  Npl    126.001
  14   37   15  Nar  Car  Npl    126.001


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


CHIRAL ATOMS
  35   32   36    9      0.026
  35   32   36    9      0.026