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Quinine sulfate dihydrate 6'-methoxycinchonan-9-ol sulfate (2:1) dihydrate (salt)
Quinine sulfate dihydrate
6'-methoxycinchonan-9-ol sulfate (2:1) dihydrate (salt) ID: BBC/496
CAS:6119-70-6
Supplier:Aronis

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SMILES:S(=O)(=O)(O)O.N12[C@H]([C@@H](c3c4c(ncc3)ccc(c4)OC)O)C[C@H]([C@H](C1)C=C)CC2.N12[C@H]([C@@H](c3c4c(ncc3)ccc(c4)OC)O)C[C@H]([C@H](C1)C=C)CC2.O.O	
FORMULA: C40H54N4O10S
MASS: 782.9426
EXACT MASS: 782.3560649
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    0.6775     0.0000 
   O   3    0.6739     1.3514     0.0000 
   O   4    0.6775     0.9582     0.9541     0.0000 
   O   5    0.6755     0.9541     0.9582     1.3530     0.0000 
   N   6    7.3914     7.9711     6.8316     7.0504     7.7783     0.0000 
   C   7    7.4757     8.0127     6.9644     7.0677     7.9219     0.8605 
   C   8    7.7195     8.1969     7.2746     7.2391     8.2284     1.9267 
   C   9    7.8816     8.3928     7.3983     7.4396     8.3563     1.4303 
   C  10    8.1795     8.6314     7.7610     7.6736     8.7094     2.4800 
   C  11    6.8591     7.4010     6.3447     6.4585     7.3020     0.9202 
   C  12    5.7263     6.3188     5.1565     5.4128     6.1009     1.6792 
   C  13    7.0773     7.6806     6.4906     6.7825     7.4243     0.6196 
   C  14    5.9087     6.5300     5.3035     5.6581     6.2255     1.7292 
   C  15    8.3708     8.9791     7.7761     8.0843     8.7027     1.2272 
   C  16    8.0926     8.5063     7.7164     7.5531     8.6517     2.9981 
   N  17    7.5349     7.9325     7.1793     6.9826     8.1064     3.0568 
   C  18    8.7853     9.2484     8.3521     8.2903     9.3040     2.6347 
   C  19    5.6765     6.3206     5.0438     5.4921     5.9353     2.2865 
   C  20    8.1066     8.7333     7.4912     7.8640     8.3992     1.4431 
   C  21    8.6189     9.0080     8.2670     8.0607     9.1932     3.5709 
   C  22    5.0730     5.7219     4.4354     4.9086     5.3217     2.8000 
   O  23    8.4841     9.0012     7.9922     8.0491     8.9504     1.6752 
   C  24    9.2785     9.7187     8.8687     8.7619     9.8152     3.2675 
   C  25    7.0282     7.4525     6.6461     6.4972     7.5828     2.6311 
   C  26    9.1992     9.6038     8.8282     8.6529     9.7622     3.6888 
   C  27    7.1281     7.5950     6.6979     6.6368     7.6486     2.0211 
   O  28    9.8562    10.3067     9.4333     9.3491    10.3833     3.5542 
   C  29   10.3420    10.7726     9.9393     9.8172    10.8842     4.1753 
   H  30    6.8489     7.4711     6.2407     6.5976     7.1580     1.1406 
   H  31    7.9561     8.5029     7.4323     7.5616     8.3882     0.8853 
   N  32    7.7764     7.7735     7.8355     7.0997     8.4510     7.6167 
   C  33    8.5491     8.5121     8.6366     7.8748     9.2214     8.3735 
   C  34    9.5325     9.4611     9.6482     8.8622    10.2012     9.3377 
   C  35    9.1685     9.1338     9.2502     8.4938     9.8412     8.7287 
   C  36   10.1431    10.0759    10.2519     9.4719    10.8125     9.7124 
   C  37    8.1672     8.0917     8.2946     7.4983     8.8348     8.5267 
   C  38    6.9162     6.7839     7.1077     6.2610     7.5725     8.3689 
   C  39    7.1576     7.1544     7.2220     6.4811     7.8320     7.3281 
   C  40    6.3938     6.2975     6.5559     5.7306     7.0569     7.8186 
   C  41    7.6580     7.7621     7.6111     6.9850     8.3301     6.5005 
   C  42   10.5296    10.4303    10.6682     9.8636    11.1943    10.3221 
   N  43   10.3369    10.2003    10.5124     9.6793    10.9941    10.5652 
   C  44   10.3998    10.3711    10.4698     9.7243    11.0732     9.4916 
   C  45    5.7872     5.6806     5.9662     5.1275     6.4479     7.6598 
   C  46    7.0424     7.1554     6.9915     6.3703     7.7138     6.1754 
   C  47   11.1659    11.0717    11.2972    10.4987    11.8317    10.7400 
   C  48    5.6305     5.4551     5.8758     4.9920     6.2741     8.1228 
   O  49    9.4436     9.4484     9.4848     8.7664    10.1187     8.4960 
   C  50   11.0398    11.0129    11.1055    10.3640    11.7134     9.9331 
   C  51    9.7354     9.5902     9.9217     9.0805    10.3903    10.2215 
   C  52   11.4101    11.3510    11.5062    10.7375    12.0808    10.5535 
   C  53    9.3160     9.2036     9.4726     8.6534     9.9779     9.6055 
   O  54   11.3239    11.3297    11.3563    10.6465    11.9991     9.7940 
   C  55   11.9449    11.9507    11.9751    11.2675    12.6202    10.2644 
   H  56    6.6372     6.6341     6.7064     5.9608     7.3115     7.1148 
   H  57    8.6554     8.6582     8.7029     7.9783     9.3303     8.0358 
   O  58    2.8240     2.3023     3.3968     2.4974     3.2564     8.8625 
   O  59   11.8033    12.0244    11.6163    11.1589    12.4501     7.7617 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0662     0.0000 
   C   9    0.6196     0.6125     0.0000 
   C  10    1.6302     0.6161     1.0641     0.0000 
   C  11    0.6205     1.3694     1.1473     1.9846     0.0000 
   C  12    2.0008     2.7471     2.5730     3.3591     1.4277     0.0000 
   C  13    1.4303     2.4825     2.0295     3.0602     1.2667     1.3755 
   C  14    2.2808     3.1650     2.8915     3.7809     1.7974     0.6176 
   C  15    1.8797     2.8436     2.2430     3.2743     2.1362     2.6777 
   C  16    2.1376     1.0714     1.6314     0.6209     2.3778     3.6567 
   N  17    2.2201     1.2333     1.8458     1.0678     2.2972     3.4188 
   C  18    1.8596     1.0876     1.2400     0.6424     2.3467     3.7688 
   C  19    2.8916     3.7845     3.5054     4.4004     2.4171     1.1435 
   C  20    2.2430     3.2756     2.7012     3.7587     2.3481     2.5368 
   C  21    2.7150     1.6600     2.1604     1.0962     3.0029     4.2985 
   C  22    3.3122     4.1155     3.9091     4.7284     2.7775     1.3697 
   O  23    1.0709     1.0641     0.6161     1.2291     1.6784     3.0700 
   C  24    2.4995     1.6723     1.8799     1.1126     2.9778     4.3944 
   C  25    1.8500     1.0735     1.6327     1.2379     1.7950     2.8196 
   C  26    2.8671     1.8942     2.2609     1.2781     3.2615     4.6331 
   C  27    1.2291     0.6196     1.0662     1.0709     1.2274     2.4212 
   O  28    2.8645     2.1792     2.2603     1.6768     3.4004     4.8281 
   C  29    3.4767     2.7365     2.8672     2.1876     3.9998     5.4259 
   H  30    1.9340     2.9707     2.5415     3.5593     1.6860     1.3100 
   H  31    0.5216     1.2982     0.6953     1.7426     1.1038     2.3774 
   N  32    6.8842     6.0280     6.6333     5.8377     6.7147     7.1854 
   C  33    7.6166     6.7173     7.3280     6.4766     7.4824     8.0109 
   C  34    8.5585     7.6208     8.2333     7.3319     8.4601     9.0453 
   C  35    7.9473     7.0083     7.6208     6.7212     7.8536     8.4590 
   C  36    8.9146     7.9471     8.5583     7.6209     8.8509     9.5003 
   C  37    7.8022     6.9520     7.5569     6.7598     7.6208     8.0428 
   C  38    7.7368     7.0267     7.6013     6.9582     7.4486     7.6167 
   C  39    6.6333     5.8388     6.4325     5.7093     6.4147     6.7827 
   C  40    7.2097     6.5398     7.1023     6.5077     6.8991     7.0227 
   C  41    5.7377     4.8421     5.4518     4.6244     5.6160     6.2223 
   C  42    9.5270     8.5624     9.1738     8.2375     9.4571    10.0858 
   N  43    9.7898     8.8542     9.4667     8.5625     9.6837    10.2352 
   C  44    8.6744     7.6774     8.2842     7.3127     8.6534     9.3888 
   C  45    7.1023     6.5097     7.0479     6.5362     6.7463     6.7489 
   C  46    5.4517     4.6252     5.2240     4.4827     5.2718     5.7692 
   C  47    9.9297     8.9414     9.5496     8.5846     9.8910    10.5766 
   C  48    7.5993     7.0490     7.5738     7.1002     7.2167     7.1283 
   O  49    7.6915     6.7170     7.3277     6.3875     7.6432     8.3424 
   C  50    9.1032     8.0860     8.6866     7.6893     9.1146     9.9041 
   C  51    9.4666     8.5627     9.1741     8.3068     9.3276     9.8134 
   C  52    9.7273     8.7151     9.3173     8.3247     9.7275    10.4893 
   C  53    8.8500     7.9474     8.5586     7.6958     8.7124     9.2105 
   O  54    8.9513     7.9142     8.5047     7.4832     9.0039     9.8687 
   C  55    9.4151     8.3673     8.9487     7.9126     9.4944    10.3999 
   H  56    6.4573     5.7231     6.3023     5.6482     6.1957     6.4677 
   H  57    7.2595     6.3314     6.9437     6.0615     7.1579     7.7613 
   O  58    8.6824     8.5811     8.9225     8.8851     8.1216     7.3552 
   O  59    6.9158     5.8722     6.3333     5.2857     7.2128     8.4540 

              C  13      C  14      C  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2331     0.0000 
   C  15    1.3028     2.4786     0.0000 
   C  16    3.5476     4.1380     3.8686     0.0000 
   N  17    3.5434     3.9533     4.0637     0.6140     0.0000 
   C  18    3.2483     4.1241     3.2021     1.0962     1.6569     0.0000 
   C  19    1.7292     0.6197     2.8615     4.7512     4.5491     4.7404 
   C  20    1.2272     2.2060     0.6196     4.3308     4.4629     3.7491 
   C  21    4.1405     4.7745     4.3524     0.6424     1.0877     1.2709 
   C  22    2.2846     1.0708     3.4643     5.0185     4.7485     5.1242 
   O  23    2.2941     3.3123     2.1426     1.8500     2.2192     1.0604 
   C  24    3.8832     4.7612     3.7644     1.2802     1.8942     0.6399 
   C  25    3.0608     3.3695     3.7294     1.0709     0.6176     1.8803 
   C  26    4.2901     5.0585     4.3076     1.1125     1.6723     1.1056 
   C  27    2.4795     2.9199     3.1086     1.2379     1.0698     1.6572 
   O  28    4.1735     5.1453     3.8634     1.8962     2.5102     1.0917 
   C  29    4.7946     5.7570     4.4616     2.2785     2.8792     1.6623 
   H  30    0.5210     0.9411     1.5630     4.0269     3.9831     3.7661 
   H  31    1.5038     2.5562     1.5479     2.3246     2.5263     1.7854 
   N  32    7.9432     7.8023     8.7627     5.2401     4.8147     6.3104 
   C  33    8.7245     8.6284     9.4959     5.8652     5.4889     6.9064 
   C  34    9.7130     9.6628    10.4326     6.7128     6.3875     7.7145 
   C  35    9.1083     9.0762     9.8208     6.1025     5.7750     7.1087 
   C  36   10.1116    10.1167    10.7785     7.0000     6.7171     7.9652 
   C  37    8.8409     8.6580     9.6796     6.1600     5.7389     7.2261 
   C  38    8.5911     8.2141     9.5735     6.4067     5.8932     7.5025 
   C  39    7.6167     7.3966     8.5017     5.1341     4.6579     6.2237 
   C  40    8.0223     7.6166     9.0304     5.9766     5.4399     7.0721 
   C  41    6.8661     6.8385     7.6167     4.0214     3.6175     5.0861 
   C  42   10.7163    10.7029    11.3924     7.6166     7.3319     8.5804 
   N  43   10.9332    10.8526    11.6647     7.9429     7.6209     8.9373 
   C  44    9.9195    10.0015    10.5198     6.6938     6.4589     7.6167 
   C  45    7.8186     7.3280     8.8824     6.0394     5.4737     7.1261 
   C  46    6.5004     6.3868     7.3280     3.9070     3.4341     4.9973 
   C  47   11.1552    11.1921    11.7819     7.9651     7.7187     8.8917 
   C  48    8.2496     7.6915     9.3491     6.6168     6.0426     7.6982 
   O  49    8.9070     8.9565     9.5514     5.7666     5.4885     6.7353 
   C  50   10.3811    10.5134    10.9286     7.0755     6.8831     7.9530 
   C  51   10.5651    10.4299    11.3459     7.6915     7.3322     8.7153 
   C  52   10.9942    11.1009    11.5585     7.7098     7.5076     8.5932 
   C  53    9.9513     9.8274    10.7293     7.0814     6.7174     8.1104 
   O  54   10.2668    10.4707    10.7465     6.8789     6.7372     7.7028 
   C  55   10.7524    10.9973    11.1850     7.3179     7.2121     8.0957 
   H  56    7.3680     7.0765     8.3082     5.0981     4.5833     6.1941 
   H  57    8.4112     8.3784     9.1351     5.4452     5.0986     6.4686 
   O  58    8.7182     7.7238    10.0058     8.6045     7.9927     9.5272 
   O  59    8.3458     8.9640     8.3998     4.8355     5.0426     5.2040 

              C  19      C  20      C  21      C  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.4786     0.0000 
   C  21    5.3892     4.8507     0.0000 
   C  22    0.6161     3.0941     5.6608     0.0000 
   O  23    3.9092     2.6907     2.2445     4.3628     0.0000 
   C  24    5.3782     4.3320     1.1092     5.7544     1.6486     0.0000 
   C  25    3.9565     4.0678     1.6572     4.1379     2.1376     2.2734 
   C  26    5.6781     4.8525     0.6420     6.0028     2.1659     0.6417 
   C  27    3.5275     3.4524     1.8803     3.7808     1.6302     2.1834 
   O  28    5.7545     4.4614     1.6722     6.1694     1.8798     0.6160 
   C  29    6.3681     5.0650     1.8959     6.7742     2.5011     1.0750 
   H  30    1.3075     1.2673     4.6307     1.9028     2.8145     4.4020 
   H  31    3.1410     2.0166     2.8343     3.6190     0.7902     2.4067 
   N  32    8.2348     9.0585     5.1254     8.1072     7.0326     6.2286 
   C  33    9.0723     9.8166     5.6791     8.9565     7.6915     6.7622 
   C  34   10.1180    10.7787     6.4588    10.0144     8.5582     7.5076 
   C  35    9.5396    10.1692     5.8560     9.4497     7.9470     6.9113 
   C  36   10.5885    11.1481     6.6980    10.5076     8.8500     7.7140 
   C  37    9.0704     9.9671     6.0296     8.9132     7.9565     7.1284 
   C  38    8.5496     9.7782     6.4187     8.3046     8.0796     7.5255 
   C  39    7.8024     8.7627     5.0957     7.6426     6.8715     6.2049 
   C  40    7.9432     9.2178     6.0367     7.6915     7.5993     7.1354 
   C  41    7.3149     7.9432     3.8985     7.2542     5.8291     5.0025 
   C  42   11.1669    11.7589     7.3126    11.0731     9.4666     8.3247 
   N  43   11.2936    12.0070     7.6774    11.1669     9.7895     8.7152 
   C  44   10.4972    10.9163     6.3458    10.4536     8.5388     7.3255 
   C  45    7.6167     9.0304     6.1638     7.3277     7.5739     7.2439 
   C  46    6.8385     7.6166     3.8842     6.7452     5.6506     4.9923 
   C  47   11.6710    12.1695     7.6208    11.5980     9.8115     8.5974 
   C  48    7.9429     9.4696     6.7595     7.6166     8.1125     7.8332 
   O  49    9.4460     9.9285     5.4697     9.3958     7.6166     6.4960 
   C  50   11.0222    11.3459     6.6859    10.9989     8.9072     7.6209 
   C  51   10.8526    11.6646     7.4705    10.7028     9.5270     8.5340 
   C  52   11.6010    11.9703     7.3254    11.5618     9.5442     8.2625 
   C  53   10.2565    11.0486     6.8700    10.1167     8.9146     7.9395 
   O  54   10.9989    11.1877     6.4472    11.0101     8.6864     7.3319 
   C  55   11.5348    11.6427     6.8557    11.5623     9.1001     7.6922 
   H  56    7.4564     8.5373     5.1251     7.2672     6.7733     6.2290 
   H  57    8.8446     9.4772     5.2277     8.7613     7.2837     6.2998 
   O  58    7.6794     9.8879     8.9846     7.1430     9.5359     9.8811 
   O  59    9.5717     8.9531     4.2139     9.7912     6.2634     4.6405 

              C  25      C  26      C  27      O  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.1834     0.0000 
   C  27    0.6209     2.2723     0.0000 
   O  28    2.8753     1.0895     2.7356     0.0000 
   C  29    3.3202     1.2541     3.2584     0.6213     0.0000 
   H  30    3.4691     4.8001     2.9134     4.6941     5.3153     0.0000 
   H  31    2.2475     2.8698     1.6383     2.6699     3.2911     2.0243 
   N  32    5.0391     5.6525     5.6580     6.7415     6.7538     8.2468 
   C  33    5.7666     6.1583     6.3875     7.2375     7.1854     9.0449 
   C  34    6.7132     6.8830     7.3322     7.9383     7.8179    10.0501 
   C  35    6.1028     6.2900     6.7215     7.3512     7.2468     9.4500 
   C  36    7.0814     7.0797     7.6958     8.1104     7.9446    10.4666 
   C  37    5.9594     6.5424     6.5774     7.6294     7.6163     9.1324 
   C  38    5.9686     7.0009     6.5570     8.0826     8.1747     8.8108 
   C  39    4.8106     5.6614     5.4203     6.7481     6.8171     7.8920 
   C  40    5.4727     6.6377     6.0482     7.7082     7.8391     8.2293 
   C  41    3.8877     4.4311     4.5086     5.5206     5.5518     7.2034 
   C  42    7.6915     7.6892     8.3068     8.7151     8.5390    11.0665 
   N  43    7.9432     8.0860     8.5628     9.1306     8.9844    11.2625 
   C  44    6.8659     6.6859     7.4706     7.6904     7.4886    10.2970 
   C  45    5.4363     6.7834     5.9834     7.8332     8.0102     7.9906 
   C  46    3.6133     4.4642     4.2292     5.5460     5.6457     6.8084 
   C  47    8.1103     7.9571     8.7195     8.9543     8.7373    11.5212 
   C  48    5.9765     7.3827     6.5077     8.4263     8.6138     8.3938 
   O  49    5.8652     5.8648     6.4766     6.9072     6.7674     9.2732 
   C  50    7.3207     6.9792     7.9155     7.9471     7.7004    10.7735 
   C  51    7.6166     7.9154     8.2375     8.9791     8.8740    10.8760 
   C  52    7.9354     7.6208     8.5340     8.5874     8.3362    11.3802 
   C  53    7.0000     7.3247     7.6209     8.3935     8.3035    10.2649 
   O  54    7.2105     6.6921     7.7891     7.6208     7.3366    10.6782 
   C  55    7.7061     7.0574     8.2729     7.9435     7.6208    11.1749 
   H  56    4.6700     5.7174     5.2651     6.7937     6.9093     7.6167 
   H  57    5.4127     5.6882     6.0323     6.7617     6.6925     8.7512 
   O  58    7.6477     9.6208     7.9621    10.4953    10.8618     8.6332 
   O  59    5.6551     4.1016     6.0445     4.6745     4.1994     8.8417 

              H  31      N  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   H  31    0.0000 
   N  32    7.2816     0.0000 
   C  33    7.9919     0.8604     0.0000 
   C  34    8.9099     1.9303     1.0698     0.0000 
   C  35    8.2975     1.4333     0.6217     0.6125     0.0000 
   C  36    9.2432     2.4834     1.6334     0.6161     1.0642     0.0000 
   C  37    8.2035     0.9242     0.6216     1.3694     1.1473     1.9846 
   C  38    8.1911     1.6792     2.0008     2.7487     2.5737     3.3608 
   C  39    7.0571     0.6196     1.4302     2.4858     2.0322     3.0633 
   C  40    7.6745     1.7292     2.2808     3.1672     2.8931     3.7831 
   C  41    6.1131     1.2272     1.8796     2.8476     2.2470     3.2782 
   C  42    9.8582     2.9980     2.1376     1.0678     1.6274     0.6166 
   N  43   10.1431     3.0608     2.2243     1.2334     1.8459     1.0678 
   C  44    8.9755     2.6347     1.8596     1.0877     1.2380     0.6445 
   C  45    7.5851     2.2865     2.8915     3.7866     3.5070     4.4026 
   C  46    5.8602     1.4432     2.2430     3.2795     2.7051     3.7626 
   C  47   10.2396     3.5742     2.7184     1.6600     2.1604     1.0962 
   C  48    8.0908     2.8000     3.3122     4.1172     3.9102     4.7302 
   O  49    8.0139     1.6752     1.0709     1.0678     0.6182     1.2334 
   C  50    9.3810     3.2700     2.5016     1.6723     1.8799     1.1126 
   C  51    9.8403     2.6310     1.8500     1.0698     1.6287     1.2357 
   C  52   10.0112     3.6917     2.8699     1.8942     2.2609     1.2781 
   C  53    9.2242     2.0252     1.2334     0.6197     1.0663     1.0709 
   O  54    9.1999     3.5561     2.8659     2.1792     2.2603     1.6768 
   C  55    9.6425     4.1772     3.4782     2.7365     2.8672     2.1876 
   H  56    6.9022     1.1406     1.9340     2.9738     2.5441     3.5623 
   H  57    7.6167     0.8853     0.5215     1.3023     0.6992     1.7464 
   O  58    9.2017     6.4452     7.0527     7.8770     7.6606     8.4885 
   O  59    6.9675     5.2493     5.1480     5.2164     4.8480     5.0365 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.4285     0.0000 
   C  39    1.2706     1.3755     0.0000 
   C  40    1.7995     0.6177     1.2330     0.0000 
   C  41    2.1401     2.6777     1.3028     2.4786     0.0000 
   C  42    2.3748     3.6567     3.5476     4.1380     3.8685     0.0000 
   N  43    2.2973     3.4216     3.5472     3.9565     4.0678     0.6161 
   C  44    2.3454     3.7688     3.2483     4.1241     3.2021     1.0962 
   C  45    2.4192     1.1435     1.7292     0.6196     2.8615     4.7512 
   C  46    2.3523     2.5369     1.2273     2.2060     0.6197     4.3308 
   C  47    3.0029     4.3007     4.1437     4.7771     4.3562     0.6445 
   C  48    2.7789     1.3697     2.2845     1.0708     3.4643     5.0185 
   O  49    1.6788     3.0700     2.2940     3.3123     2.1425     1.8500 
   C  50    2.9778     4.3957     3.8856     4.7629     3.7679     1.2781 
   C  51    1.7910     2.8195     3.0607     3.3695     3.7293     1.0709 
   C  52    3.2615     4.6349     4.2929     5.0607     4.3112     1.1126 
   C  53    1.2275     2.4236     2.4833     2.9228     3.1128     1.2357 
   O  54    3.4004     4.8290     4.1754     5.1467     3.8663     1.8941 
   C  55    3.9998     5.4269     4.7966     5.7584     4.4644     2.2773 
   H  56    1.6895     1.3100     0.5210     0.9410     1.5630     4.0268 
   H  57    1.1057     2.3774     1.5038     2.5563     1.5479     2.3245 
   O  58    6.5382     5.1283     5.8571     4.7728     6.7712     8.7508 
   O  59    5.7560     6.9272     5.6804     6.9132     4.5393     5.4988 

              N  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   N  43    0.0000 
   C  44    1.6600     0.0000 
   C  45    4.5520     4.7404     0.0000 
   C  46    4.4671     3.7492     2.4786     0.0000 
   C  47    1.0877     1.2750     5.3917     4.8545     0.0000 
   C  48    4.7512     5.1242     0.6160     3.0941     5.6630     0.0000 
   O  49    2.2233     1.0605     3.9092     2.6907     2.2485     4.3628 
   C  50    1.8942     0.6420     5.3800     4.3354     1.1091     5.7559 
   C  51    0.6197     1.8802     3.9564     4.0678     1.6580     4.1379 
   C  52    1.6723     1.1091     5.6802     4.8560     0.6420     6.0046 
   C  53    1.0698     1.6580     3.5302     3.4566     1.8802     3.7831 
   O  54    2.5102     1.0917     5.7559     4.4643     1.6722     6.1705 
   C  55    2.8793     1.6630     6.3696     5.0678     1.8959     6.7754 
   H  56    3.9867     3.7661     1.3075     1.2674     4.6338     1.9028 
   H  57    2.5305     1.7854     3.1410     2.0166     2.8379     3.6191 
   O  58    8.4316     8.8825     4.1712     6.2295     9.3941     3.7612 
   O  59    6.0791     4.4191     7.3728     5.0506     5.4407     7.9565 

              O  49      C  50      C  51      C  52      C  53      O  54
              ------------------------------------------------------------------
   O  49    0.0000 
   C  50    1.6517     0.0000 
   C  51    2.1376     2.2722     0.0000 
   C  52    2.1695     0.6416     2.1834     0.0000 
   C  53    1.6334     2.1834     0.6166     2.2722     0.0000 
   O  54    1.8818     0.6161     2.8739     1.0895     2.7356     0.0000 
   C  55    2.5031     1.0750     3.3194     1.2541     3.2584     0.6213 
   H  56    2.8144     4.4044     3.4690     4.8028     2.9171     4.6961 
   H  57    0.7902     2.4094     2.2474     2.8730     1.6424     2.6719 
   O  58    8.0803     9.5160     7.8119     9.7601     7.5169     9.9183 
   O  59    4.2313     4.3327     6.2318     4.8827     5.8279     3.7932 

              C  55      H  56      H  57      O  58      O  59
              -------------------------------------------------------
   C  55    0.0000 
   H  56    5.3173     0.0000 
   H  57    3.2931     2.0243     0.0000 
   O  58   10.5278     5.3696     7.3105     0.0000 
   O  59    3.8482     6.0657     4.6512    11.2786     0.0000 



ATOMIC CHARGES
   S   1    0.2665570440
   O   2   -0.1133202573
   O   3   -0.1133202573
   O   4   -0.0199582647
   O   5   -0.0199582647
   N   6   -0.2755779208
   C   7    0.0583646468
   C   8    0.0117702727
   C   9    0.1837545732
   C  10    0.0191372765
   C  11    0.0099625466
   C  12    0.0758847725
   C  13   -0.0116368606
   C  14    0.0344062350
   C  15    0.0715484713
   C  16    0.0812773614
   N  17   -0.2438536063
   C  18    0.0381590866
   C  19   -0.0253820408
   C  20    0.0137788351
   C  21    0.0221998061
   C  22   -0.0048835037
   O  23   -0.2172291116
   C  24    0.1388224747
   C  25    0.0985814929
   C  26    0.0384440931
   C  27    0.0188773175
   O  28   -0.4714257903
   C  29    0.2524665776
   H  30    0.0322744390
   H  31    0.0502785554
   N  32   -0.2755779208
   C  33    0.0583646468
   C  34    0.0117702727
   C  35    0.1837545732
   C  36    0.0191372765
   C  37    0.0099625466
   C  38    0.0758847725
   C  39   -0.0116368606
   C  40    0.0344062350
   C  41    0.0715484713
   C  42    0.0812773614
   N  43   -0.2438536063
   C  44    0.0381590866
   C  45   -0.0253820408
   C  46    0.0137788351
   C  47    0.0221998061
   C  48   -0.0048835037
   O  49   -0.2172291116
   C  50    0.1388224747
   C  51    0.0985814929
   C  52    0.0384440931
   C  53    0.0188773175
   O  54   -0.4714257903
   C  55    0.2524665776
   H  56    0.0322744390
   H  57    0.0502785554
   O  58    0.0000000000
   O  59    0.0000000000


BOND ANGLES
   2    1    5   O2  Sac   O3     89.691
   3    1    5   O2  Sac   O3     90.487
   4    1    5   O3  Sac   O3    179.691
   2    1    3   O2  Sac   O2    179.822
   2    1    4   O2  Sac   O3     90.000
   3    1    4   O2  Sac   O3     89.822
   7    6   12   C3   N3   C3     98.822
   7    6   15   C3   N3   C3    127.530
  12    6   15   C3   N3   C3    133.648
   6    7   31   N3   C3   HC     75.237
   9    7   31   C3   C3   HC     74.512
  11    7   31   C3   C3   HC    150.106
   6    7    9   N3   C3   C3    149.749
   6    7   11   N3   C3   C3     74.869
   9    7   11   C3   C3   C3    135.382
   9    8   27   C3  Car  Car    119.838
  10    8   27  Car  Car  Car    120.135
   9    8   10   C3  Car  Car    120.027
   7    9    8   C3   C3  Car    119.838
   8    9   23  Car   C3   O3    120.027
   7    9   23   C3   C3   O3    120.135
   8   10   16  Car  Car  Car    120.027
   8   10   18  Car  Car  Car    119.579
  16   10   18  Car  Car  Car    120.393
   7   11   13   C3   C3   C3     92.043
   6   12   14   N3   C3   C3     84.167
  14   13   30   C3   C3   HC     45.139
  11   13   30   C3   C3   HC    137.079
  20   13   30   C3   C3   HC     82.303
  11   13   14   C3   C3   C3     91.940
  14   13   20   C3   C3   C3    127.442
  11   13   20   C3   C3   C3    140.618
  12   14   13   C3   C3   C3     89.627
  13   14   19   C3   C3   C2    135.272
  12   14   19   C3   C3   C2    135.102
   6   15   20   N3   C3   C3     97.279
  10   16   17  Car  Car  Nar    119.688
  17   16   21  Nar  Car  Car    119.919
  10   16   21  Car  Car  Car    120.393
  16   17   25  Car  Nar  Car    120.812
  10   18   24  Car  Car  Car    120.374
  14   19   22   C3   C2   C2    120.114
  13   20   15   C3   C3   C3     82.721
  16   21   26  Car  Car  Car    120.047
  26   24   28  Car  Car   O3    120.032
  18   24   26  Car  Car  Car    119.233
  18   24   28  Car  Car   O3    120.735
  17   25   27  Nar  Car  Car    119.500
  21   26   24  Car  Car  Car    119.560
   8   27   25  Car  Car  Car    119.838
  24   28   29  Car   O3   C3    120.651
  33   32   38   C3   N3   C3     98.825
  33   32   41   C3   N3   C3    127.527
  38   32   41   C3   N3   C3    133.648
  32   33   35   N3   C3   C3    150.088
  32   33   37   N3   C3   C3     75.240
  32   33   57   N3   C3   HC     75.248
  35   33   37   C3   C3   C3    134.672
  35   33   57   C3   C3   HC     74.839
  37   33   57   C3   C3   HC    150.488
  35   34   36   C3  Car  Car    120.036
  35   34   53   C3  Car  Car    119.846
  36   34   53  Car  Car  Car    120.119
  33   35   34   C3   C3  Car    120.174
  34   35   49  Car   C3   O3    120.365
  33   35   49   C3   C3   O3    119.462
  34   36   42  Car  Car  Car    120.036
  34   36   44  Car  Car  Car    119.249
  42   36   44  Car  Car  Car    120.715
  33   37   39   C3   C3   C3     91.615
  32   38   40   N3   C3   C3     84.164
  46   39   56   C3   C3   HC     82.301
  40   39   46   C3   C3   C3    127.436
  37   39   46   C3   C3   C3    140.673
  40   39   56   C3   C3   HC     45.135
  37   39   56   C3   C3   HC    137.026
  37   39   40   C3   C3   C3     91.891
  38   40   45   C3   C3   C2    135.091
  38   40   39   C3   C3   C3     89.625
  39   40   45   C3   C3   C2    135.284
  32   41   46   N3   C3   C3     97.287
  36   42   47  Car  Car  Car    120.715
  36   42   43  Car  Car  Nar    120.036
  43   42   47  Nar  Car  Car    119.249
  42   43   51  Car  Nar  Car    120.119
  36   44   50  Car  Car  Car    119.725
  40   45   48   C3   C2   C2    120.130
  39   46   41   C3   C3   C3     82.712
  42   47   52  Car  Car  Car    119.725
  44   50   52  Car  Car  Car    119.560
  44   50   54  Car  Car   O3    120.400
  52   50   54  Car  Car   O3    120.040
  43   51   53  Nar  Car  Car    119.846
  47   52   50  Car  Car  Car    119.560
  34   53   51  Car  Car  Car    119.846
  50   54   55  Car   O3   C3    120.643


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


CHIRAL ATOMS
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026
  17   25   27    8      0.026