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Epitiostanol
Epitiostanol ID: API-45582
CAS:2363-58-8
Supplier:APIchem

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SMILES:S1C2CC3(C4C(C5C(CC4)(C(O)CC5)C)CCC3CC12)C	ChemMol.com
FORMULA: C19H30OS
MASS: 306.5059
EXACT MASS: 306.2017366
INTERATOMIC DISTANCES

              S   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    7.4344     0.0000 
   C   3    2.7484     4.8504     0.0000 
   C   4    3.7060     3.8559     1.0000     0.0000 
   C   5    4.4627     3.5808     1.7320     1.0000     0.0000 
   C   6    5.4386     2.6485     2.6902     1.7761     1.0416     0.0000 
   C   7    2.7484     5.4899     1.0000     1.7320     2.0000     3.0415 
   C   8    5.7313     1.8133     3.0693     2.0694     1.8001     1.0416 
   C   9    2.0837     5.3556     1.0416     1.7603     2.6798     3.5361 
   C  10    4.0973     3.3538     1.7602     1.0416     1.7760     2.0693 
   C  11    4.4627     4.4085     2.0000     1.7320     1.0000     1.7602 
   C  12    1.0421     6.3946     1.8001     2.7087     3.5321     4.4685 
   C  13    3.7061     5.3003     1.7320     2.0000     1.7320     2.6798 
   C  14    1.0421     6.9123     2.0693     3.0693     3.6766     4.6974 
   C  15    5.1389     2.3279     2.7087     1.8001     2.0693     1.8002 
   C  16    2.0837     6.5090     1.7760     2.6902     3.0415     4.0829 
   C  17    6.3644     2.6453     3.6298     2.7775     1.9019     1.0355 
   C  18    6.7650     1.0000     4.0852     3.0870     2.6620     1.6788 
   C  19    3.0909     4.3490     1.0000     1.0000     2.0000     2.6877 
   C  20    7.1056     1.8133     4.3595     3.4127     2.7053     1.6765 
   C  21    6.1666     1.3237     3.6822     2.7215     2.7114     2.0417 
   H  22    3.1653     4.2691     0.9280     0.8499     1.8499     2.5489 
   H  23    3.6993     4.3822     1.0828     0.9341     0.8500     1.8915 
   H  24    5.4272     3.3790     2.7433     2.0372     1.0467     0.8499 
   H  25    3.0269     6.1058     1.8500     2.5022     2.5298     3.5356 
   H  26    2.6761     4.7967     1.1173     1.4462     2.4379     3.1707 
   H  27    2.0721     5.5416     1.6387     2.2140     3.1852     3.9622 
   H  28    4.2419     3.3938     2.2140     1.6387     2.3901     2.5785 
   H  29    3.5176     3.9633     1.4462     1.1173     2.0633     2.5711 
   H  30    4.7712     4.8281     2.5069     2.3451     1.5967     2.2029 
   H  31    5.0605     4.0353     2.5069     2.0296     1.0813     1.4308 
   H  32    1.3472     6.5087     2.3480     3.0989     4.0263     4.8707 
   H  33    3.4965     5.9187     2.0296     2.5068     2.3451     3.2996 
   H  34    4.2325     5.4868     2.3452     2.5069     2.0295     2.8384 
   H  35    1.3473     7.6817     2.8338     3.8259     4.3276     5.3658 
   H  36    5.7250     1.8295     3.3288     2.4124     2.5786     2.0981 
   H  37    5.0650     2.6224     2.8770     2.0981     2.5712     2.4124 
   H  38    2.0721     7.1224     2.3902     3.3101     3.6294     4.6685 
   H  39    2.6762     6.5502     2.0634     2.8477     2.9920     4.0140 
   H  40    6.0735     3.2429     3.3915     2.6550     1.6820     1.1496 
   H  41    6.8727     2.9449     4.1623     3.3542     2.4317     1.6469 
   H  42    7.5988     0.9748     4.8985     3.9056     3.3882     2.3569 
   H  43    3.6455     3.7937     1.1766     0.5572     1.4955     2.0813 
   H  44    3.4349     4.1301     1.6200     1.4158     2.3716     2.8670 
   H  45    2.5665     4.9197     1.1766     1.5679     2.5558     3.2991 
   H  46    7.4807     2.3303     4.7350     3.8325     3.0247     2.0572 
   H  47    7.6527     1.5693     4.9152     3.9479     3.2963     2.2574 
   H  48    6.7103     0.7274     4.1489     3.1611     2.9764     2.1337 
   H  49    6.4994     1.3432     4.1386     3.2168     3.3022     2.6617 
   H  50    5.6385     1.9349     3.2667     2.3640     2.5714     2.1337 
   H  51    8.0350     0.6200     5.4231     4.4245     4.0744     3.0923 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6766     0.0000 
   C   9    1.7760     3.6862     0.0000 
   C  10    2.6798     1.8002     2.0136     0.0000 
   C  11    1.7320     2.7087     3.0415     2.6901     0.0000 
   C  12    2.0693     4.7050     1.0417     3.0553     3.6766     0.0000 
   C  13    1.0000     3.5321     2.6902     3.0414     1.0000     3.0692 
   C  14    1.8001     5.1385     1.8002     3.6862     3.5321     1.0416 
   C  15    3.5321     1.0417     3.0552     1.0416     3.0693     4.0969 
   C  16    1.0416     4.6974     2.0694     3.5360     2.6798     1.8001 
   C  17    3.8130     1.6787     4.5329     3.0904     2.2318     5.4276 
   C  18    4.6265     1.0354     4.7213     2.8061     3.4355     5.7401 
   C  19    2.0000     2.7063     1.0077     1.0078     2.6457     2.0491 
   C  20    4.6942     1.6764     5.1559     3.4302     3.2170     6.1209 
   C  21    4.4334     1.0001     4.0829     2.0694     3.6672     5.1245 
   H  22    1.9235     2.6006     1.0907     0.9540     2.5022     2.1259 
   H  23    1.1500     2.5750     2.1196     1.9718     0.9341     2.8312 
   H  24    2.8012     1.8891     3.7203     2.6538     1.1903     4.5365 
   H  25    0.8501     4.3055     2.5491     3.4948     1.9235     2.6007 
   H  26    2.0633     3.1862     0.6200     1.4430     2.9920     1.6387 
   H  27    2.3901     3.9738     0.6200     2.2017     3.6295     1.1173 
   H  28    3.1852     2.0980     2.2017     0.6200     3.3100     3.2139 
   H  29    2.4379     2.4124     1.4430     0.6199     2.8477     2.4779 
   H  30    2.0296     3.2096     3.5409     3.3101     0.6200     4.0730 
   H  31    2.3451     2.4601     3.5372     2.8551     0.6200     4.2421 
   H  32    2.8338     4.9358     1.3469     3.1703     4.3276     0.8501 
   H  33    1.0813     4.1446     2.8552     3.5371     1.5967     3.0207 
   H  34    1.5968     3.7860     3.3103     3.5408     1.0813     3.6572 
   H  35    2.3480     5.8885     2.6502     4.5087     4.0262     1.8288 
   H  36    4.1438     1.1174     3.6441     1.6388     3.5692     4.6838 
   H  37    3.7896     1.6388     3.0086     1.1174     3.5630     4.0325 
   H  38    1.6387     5.3098     2.5786     4.1483     3.1852     2.0980 
   H  39    1.1174     4.7412     2.5712     3.7904     2.4379     2.4124 
   H  40    3.4258     2.0612     4.3614     3.1707     1.7501     5.1855 
   H  41    4.2499     2.2588     5.0978     3.7089     2.5788     5.9621 
   H  42    5.3816     1.8798     5.5647     3.6557     4.0555     6.5785 
   H  43    2.0938     2.1029     1.5838     0.5883     2.2883     2.6106 
   H  44    2.6200     2.6511     1.4061     0.8536     3.1408     2.4078 
   H  45    2.0938     3.3158     0.5399     1.5665     3.0874     1.5334 
   H  46    4.9613     2.2574     5.5915     3.9615     3.3679     6.5227 
   H  47    5.2926     2.0571     5.6681     3.8553     3.8364     6.6538 
   H  48    4.8271     1.1766     4.6302     2.6265     3.8660     5.6699 
   H  49    4.9462     1.6201     4.4255     2.4357     4.2710     5.4610 
   H  50    4.0960     1.1767     3.5594     1.5603     3.5663     4.5980 
   H  51    6.0223     2.3600     5.9600     3.9647     4.8435     6.9970 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.7087     0.0000 
   C  15    3.6766     4.7050     0.0000 
   C  16    1.7603     1.0416     4.4685     0.0000 
   C  17    3.2314     5.5569     2.6620     4.8341     0.0000 
   C  18    4.3545     6.1532     1.9019     5.6613     1.6764     0.0000 
   C  19    2.6457     2.7062     2.0491     2.6876     3.7164     3.7380 
   C  20    4.2080     6.3736     2.7053     5.7319     1.0354     1.0354 
   C  21    4.4272     5.7107     1.0283     5.4117     2.5567     1.1989 
   H  22    2.5297     2.7343     1.9877     2.6577     3.5754     3.6347 
   H  23    1.0828     2.8587     2.6051     2.1915     2.6984     3.4920 
   H  24    2.1892     4.5733     2.5982     3.8085     1.0426     2.3808 
   H  25    0.9280     1.9877     4.2887     0.9541     4.1501     5.1903 
   H  26    2.8477     2.4124     2.4778     2.5711     4.1960     4.2148 
   H  27    3.3101     2.0981     3.2138     2.5786     4.9827     4.9975 
   H  28    3.6294     3.9739     1.1172     3.9621     3.5669     3.0176 
   H  29    2.9920     3.1863     1.6386     3.1707     3.6058     3.4246 
   H  30    1.0813     3.7861     3.6571     2.8385     2.4371     3.8352 
   H  31    1.5967     4.1446     3.0207     3.2997     1.6730     3.0404 
   H  32    3.8259     1.8288     4.1809     2.6501     5.8757     5.9625 
   H  33    0.6200     2.4601     4.2421     1.4309     3.8240     4.9745 
   H  34    0.6201     3.2097     4.0730     2.2030     3.1976     4.5085 
   H  35    3.0989     0.8500     5.5149     1.3469     6.1609     6.8865 
   H  36    4.2427     5.3181     0.6200     5.0875     2.7885     1.6433 
   H  37    4.0707     4.7539     0.6200     4.6521     3.2804     2.3910 
   H  38    2.2140     1.1173     5.0877     0.6200     5.3811     6.2653 
   H  39    1.4462     1.6387     4.6477     0.6200     4.6593     5.6530 
   H  40    2.7416     5.2090     2.9401     4.4165     0.6200     2.2573 
   H  41    3.5671     6.0262     3.2653     5.2452     0.6200     2.0571 
   H  42    5.0188     6.9607     2.7322     6.4222     1.9938     0.8501 
   H  43    2.5120     3.1528     1.5542     2.9523     3.1145     3.1377 
   H  44    3.2380     3.1960     1.8048     3.2789     3.9001     3.6459 
   H  45    2.9083     2.3401     2.5982     2.5494     4.3233     4.3437 
   H  46    4.3676     6.6957     3.2963     5.9837     1.1496     1.6469 
   H  47    4.8261     6.9489     3.0247     6.3325     1.6468     1.1496 
   H  48    4.7082     6.2039     1.6016     5.8339     2.3872     0.7744 
   H  49    5.0021     6.1208     1.4299     5.8964     3.1378     1.6335 
   H  50    4.2191     5.2443     0.5641     5.0304     2.8536     1.7447 
   H  51    5.7700     7.4902     2.9443     7.0509     2.9035     1.4158 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.2396     0.0000 
   C  21    3.0760     2.2028     0.0000 
   H  22    0.1502     4.1140     3.0100     0.0000 
   H  23    1.7385     3.5491     3.4063     1.6008     0.0000 
   H  24    3.0339     2.0341     2.8885     2.8846     1.7284     0.0000 
   H  25    2.8500     5.1116     5.1357     2.7719     1.7348     3.1076 
   H  26    0.4893     4.7289     3.5055     0.6219     2.0614     3.4814 
   H  27    1.2876     5.5271     4.2333     1.4174     2.6989     4.2319 
   H  28    1.2877     3.7734     2.0702     1.3044     2.5727     3.2290 
   H  29    0.4894     4.0197     2.6648     0.5194     1.9991     3.0453 
   H  30    3.2326     3.4667     4.1922     3.0923     1.4964     1.4666 
   H  31    3.0115     2.6903     3.4552     2.8623     1.4255     0.6707 
   H  32    2.2352     6.4668     5.1978     2.3543     3.4288     5.0648 
   H  33    3.0115     4.8135     5.0258     2.9143     1.6376     2.7854 
   H  34    3.2326     4.2181     4.7331     3.1100     1.5731     2.1909 
   H  35    3.5423     7.0319     6.5088     3.5621     3.4834     5.1440 
   H  36    2.6439     2.5935     0.5125     2.5920     3.1849     2.9417 
   H  37    2.0477     3.2708     1.3108     2.0305     2.9879     3.1929 
   H  38    3.2772     6.3027     6.0315     3.2562     2.7818     4.3453 
   H  39    3.0441     5.6109     5.5347     2.9880     2.1681     3.6175 
   H  40    3.6426     1.6469     3.0168     3.4948     2.3742     0.6491 
   H  41    4.3113     1.1496     3.0724     4.1681     3.1779     1.4529 
   H  42    4.5856     0.9974     1.9067     4.4804     4.2347     2.9124 
   H  43    0.6201     3.6196     2.5593     0.4999     1.4737     2.4926 
   H  44    0.6201     4.2825     2.8153     0.7121     2.2746     3.3541 
   H  45    0.6200     4.8596     3.6251     0.7511     2.1545     3.6006 
   H  46    4.7145     0.6200     2.8226     4.5819     3.8398     2.1858 
   H  47    4.7229     0.6200     2.3333     4.6049     4.1443     2.6541 
   H  48    3.6230     1.8057     0.6200     3.5450     3.7442     2.9360 
   H  49    3.4339     2.6688     0.6200     3.3896     3.9611     3.5083 
   H  50    2.5622     2.6856     0.6200     2.5143     3.1551     2.9724 
   H  51    4.9549     1.9414     1.9437     4.8712     4.8972     3.7519 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8972     0.0000 
   H  27    3.1426     0.7983     0.0000 
   H  28    4.0209     1.5831     2.2165     0.0000 
   H  29    3.2844     0.8432     1.5831     0.7983     0.0000 
   H  30    1.9560     3.5517     4.1455     3.9300     3.4573     0.0000 
   H  31    2.5248     3.4085     4.1002     3.4658     3.1293     0.7970 
   H  32    3.4310     1.7501     0.9687     3.1630     2.5518     4.7790 
   H  33    0.4776     3.1293     3.4659     4.1001     3.4085     1.5278 
   H  34    1.2643     3.4574     3.9301     4.1454     3.5518     0.7847 
   H  35    2.2305     3.2615     2.9256     4.8171     4.0260     4.1699 
   H  36    4.8880     3.0521     3.7590     1.5714     2.2090     4.1327 
   H  37    4.5922     2.3952     3.0459     0.8294     1.5714     4.1678 
   H  38    1.3044     3.1219     3.0274     4.5594     3.7640     3.2603 
   H  39    0.5194     3.0089     3.1220     4.2760     3.5074     2.4698 
   H  40    3.6692     4.1010     4.8623     3.7109     3.6143     1.8631 
   H  41    4.4951     4.7863     5.5668     4.1864     4.2175     2.6489 
   H  42    5.8905     5.0638     5.8474     3.8493     4.2745     4.3752 
   H  43    2.9153     1.1094     1.9076     1.1220     0.5703     2.9022 
   H  44    3.4701     0.7864     1.4232     0.8070     0.3093     3.7465 
   H  45    2.9181     0.1307     0.6677     1.6811     0.9605     3.6393 
   H  46    5.2906     5.2026     5.9993     4.3418     4.5328     3.5115 
   H  47    5.7270     5.2101     6.0054     4.1306     4.4627     4.0828 
   H  48    5.4777     4.0694     4.8148     2.6791     3.2360     4.3364 
   H  49    5.6779     3.8233     4.4996     2.2844     2.9834     4.8050 
   H  50    4.8491     2.9639     3.6644     1.4705     2.1212     4.1368 
   H  51    6.6039     5.4074     6.1570     4.0139     4.5769     5.2174 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.8542     0.0000 
   H  33    2.1652     3.8349     0.0000 
   H  34    1.5278     4.4306     0.7971     0.0000 
   H  35    4.6462     2.5173     2.6983     3.4934     0.0000 
   H  36    3.4433     4.7188     4.8215     4.6052     6.1317     0.0000 
   H  37    3.5759     3.9900     4.6020     4.5179     5.5889     0.7983 
   H  38    3.7995     2.9256     1.7555     2.5525     0.9687     5.7069 
   H  39    3.0425     3.2615     0.9573     1.7542     1.7501     5.2575 
   H  40    1.1465     5.7073     3.3101     2.6393     5.7586     3.1741 
   H  41    1.9704     6.4441     4.1272     3.4326     6.5864     3.3503 
   H  42    3.5826     6.8120     5.6357     5.0992     7.6751     2.4002 
   H  43    2.5590     2.8524     2.9788     3.0440     3.9608     2.1713 
   H  44    3.4351     2.3833     3.6253     3.8110     4.0439     2.3363 
   H  45    3.5154     1.6202     3.1675     3.5217     3.1901     3.1678 
   H  46    2.7861     6.9212     4.9503     4.2893     7.3093     3.2105 
   H  47    3.3093     6.9579     5.4327     4.8370     7.6230     2.7922 
   H  48    3.5610     5.7823     5.3212     4.9468     6.9827     1.1324 
   H  49    4.0734     5.4468     5.5922     5.3300     6.9380     0.8099 
   H  50    3.4590     4.6225     4.7927     4.5937     6.0612     0.1078 
   H  51    4.4204     7.1247     6.3901     5.9109     8.2478     2.4488 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.2628     0.0000 
   H  39    4.9035     0.7983     0.0000 
   H  40    3.5565     4.9345     4.1859     0.0000 
   H  41    3.8810     5.7637     5.0126     0.8295     0.0000 
   H  42    3.1812     7.0164     6.3709     2.6137     2.1390     0.0000 
   H  43    1.7050     3.5667     3.2027     3.0780     3.7166     3.9822 
   H  44    1.6324     3.8551     3.6574     3.9202     4.5139     4.4936 
   H  45    2.4995     3.0867     3.0073     4.2227     4.9123     5.1929 
   H  46    3.8739     6.5295     5.8025     1.6501     0.9051     1.4036 
   H  47    3.5371     6.9086     6.2240     2.2481     1.6501     0.6007 
   H  48    1.9307     6.4507     5.9056     2.9282     2.8169     1.3253 
   H  49    1.4570     6.5160     6.0575     3.6212     3.6238     2.1685 
   H  50    0.6908     5.6493     5.2114     3.2243     3.4223     2.5066 
   H  51    3.2400     7.6598     7.0624     3.5212     3.0875     0.9497 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8769     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    4.0971     4.8073     5.3325     0.0000 
   H  47    4.1058     4.7076     5.3407     0.8295     0.0000 
   H  48    3.0735     3.4054     4.1923     2.4092     1.8114     0.0000 
   H  49    2.9790     3.0801     3.9341     3.2789     2.6832     0.8768 
   H  50    2.1030     2.2413     3.0783     3.3014     2.8941     1.2400 
   H  51    4.3905     4.7479     5.5312     2.3362     1.5095     1.3427 

              H  49      H  50      H  51
              ---------------------------------
   H  49    0.0000 
   H  50    0.8769     0.0000 
   H  51    1.9161     2.5539     0.0000 



ATOMIC CHARGES
   S   1   -0.1517837018
   O   2   -0.3912386790
   C   3   -0.0250840748
   C   4   -0.0322242408
   C   5   -0.0342844383
   C   6   -0.0301061282
   C   7   -0.0342980912
   C   8   -0.0030046248
   C   9   -0.0341755426
   C  10   -0.0488626815
   C  11   -0.0494035740
   C  12    0.0178947311
   C  13   -0.0494037399
   C  14    0.0176610877
   C  15   -0.0447346390
   C  16   -0.0367703267
   C  17   -0.0470223161
   C  18    0.0608711742
   C  19   -0.0590122433
   C  20   -0.0260556008
   C  21   -0.0569455891
   H  22    0.0308874978
   H  23    0.0306457353
   H  24    0.0309600042
   H  25    0.0306457358
   H  26    0.0281576974
   H  27    0.0281576974
   H  28    0.0268374229
   H  29    0.0268374229
   H  30    0.0268198050
   H  31    0.0268198050
   H  32    0.0423036979
   H  33    0.0268198425
   H  34    0.0268198425
   H  35    0.0422951208
   H  36    0.0271494019
   H  37    0.0271494019
   H  38    0.0278985701
   H  39    0.0278985701
   H  40    0.0268999702
   H  41    0.0268999702
   H  42    0.0598603747
   H  43    0.0235247020
   H  44    0.0235247020
   H  45    0.0235247020
   H  46    0.0290291949
   H  47    0.0290291949
   H  48    0.0235957029
   H  49    0.0235957029
   H  50    0.0235957029
   H  51    0.2098000479


BOND ANGLES
  12    1   14   C3   S3   C3     59.972
  18    2   51   C3   O3   HO    119.996
   4    3    7   C3   C3   C3    119.999
   4    3    9   C3   C3   C3    119.115
   4    3   19   C3   C3   C3     60.001
   7    3    9   C3   C3   C3    120.886
   7    3   19   C3   C3   C3    179.974
   9    3   19   C3   C3   C3     59.114
   3    4    5   C3   C3   C3    120.001
   3    4   10   C3   C3   C3    119.118
   3    4   22   C3   C3   HC     59.561
   5    4   10   C3   C3   C3    120.882
   5    4   22   C3   C3   HC    179.562
  10    4   22   C3   C3   HC     59.557
   4    5    6   C3   C3   C3    120.886
   4    5   11   C3   C3   C3    120.001
   4    5   23   C3   C3   HC     59.999
   6    5   11   C3   C3   C3    119.113
   6    5   23   C3   C3   HC    179.114
  11    5   23   C3   C3   HC     60.001
   5    6    8   C3   C3   C3    119.558
   5    6   17   C3   C3   C3    132.599
   5    6   24   C3   C3   HC     66.299
   8    6   17   C3   C3   C3    107.843
   8    6   24   C3   C3   HC    174.143
  17    6   24   C3   C3   HC     66.300
   3    7   13   C3   C3   C3    120.001
   3    7   16   C3   C3   C3    120.885
   3    7   25   C3   C3   HC    179.559
  13    7   16   C3   C3   C3    119.114
  13    7   25   C3   C3   HC     59.559
  16    7   25   C3   C3   HC     59.556
   6    8   15   C3   C3   C3    119.555
   6    8   18   C3   C3   C3    107.856
   6    8   21   C3   C3   C3    179.974
  15    8   18   C3   C3   C3    132.589
  15    8   21   C3   C3   C3     60.438
  18    8   21   C3   C3   C3     72.151
   3    9   12   C3   C3   C3    119.552
   3    9   26   C3   C3   HC     80.148
   3    9   27   C3   C3   HC    160.299
  12    9   26   C3   C3   HC    160.300
  12    9   27   C3   C3   HC     80.149
  26    9   27   HC   C3   HC     80.151
   4   10   15   C3   C3   C3    119.563
   4   10   28   C3   C3   HC    160.299
   4   10   29   C3   C3   HC     80.153
  15   10   28   C3   C3   HC     80.138
  15   10   29   C3   C3   HC    160.284
  28   10   29   HC   C3   HC     80.146
   5   11   13   C3   C3   C3    119.999
   5   11   30   C3   C3   HC    159.996
   5   11   31   C3   C3   HC     80.006
  13   11   30   C3   C3   HC     80.006
  13   11   31   C3   C3   HC    159.996
  30   11   31   HC   C3   HC     79.990
   1   12    9   S3   C3   C3    179.580
   1   12   14   S3   C3   C3     60.016
   1   12   32   S3   C3   HC     90.207
   9   12   14   C3   C3   C3    119.564
   9   12   32   C3   C3   HC     90.213
  14   12   32   C3   C3   HC    150.223
   7   13   11   C3   C3   C3    120.001
   7   13   33   C3   C3   HC     80.006
   7   13   34   C3   C3   HC    159.999
  11   13   33   C3   C3   HC    159.993
  11   13   34   C3   C3   HC     80.001
  33   13   34   HC   C3   HC     79.993
   1   14   12   S3   C3   C3     60.012
   1   14   16   S3   C3   C3    179.565
   1   14   35   S3   C3   HC     90.218
  12   14   16   C3   C3   C3    119.553
  12   14   35   C3   C3   HC    150.231
  16   14   35   C3   C3   HC     90.216
   8   15   10   C3   C3   C3    119.555
   8   15   36   C3   C3   HC     80.147
   8   15   37   C3   C3   HC    160.291
  10   15   36   C3   C3   HC    160.298
  10   15   37   C3   C3   HC     80.154
  36   15   37   HC   C3   HC     80.144
   7   16   14   C3   C3   C3    119.560
   7   16   38   C3   C3   HC    160.298
   7   16   39   C3   C3   HC     80.153
  14   16   38   C3   C3   HC     80.142
  14   16   39   C3   C3   HC    160.287
  38   16   39   HC   C3   HC     80.144
   6   17   20   C3   C3   C3    108.106
   6   17   40   C3   C3   HC     83.961
   6   17   41   C3   C3   HC    167.927
  20   17   40   C3   C3   HC    167.933
  20   17   41   C3   C3   HC     83.967
  40   17   41   HC   C3   HC     83.966
   2   18    8   O3   C3   C3    125.951
   2   18   20   O3   C3   C3    125.949
   2   18   42   O3   C3   HC     62.975
   8   18   20   C3   C3   C3    108.101
   8   18   42   C3   C3   HC    171.074
  20   18   42   C3   C3   HC     62.973
   3   19   43   C3   C3   HC     89.996
   3   19   44   C3   C3   HC    179.974
   3   19   45   C3   C3   HC     89.999
  43   19   44   HC   C3   HC     90.000
  43   19   45   HC   C3   HC    179.974
  44   19   45   HC   C3   HC     90.005
  17   20   18   C3   C3   C3    108.095
  17   20   46   C3   C3   HC     83.969
  17   20   47   C3   C3   HC    167.935
  18   20   46   C3   C3   HC    167.936
  18   20   47   C3   C3   HC     83.970
  46   20   47   HC   C3   HC     83.966
   8   21   48   C3   C3   HC     89.993
   8   21   49   C3   C3   HC    179.974
   8   21   50   C3   C3   HC     89.999
  48   21   49   HC   C3   HC     90.000
  48   21   50   HC   C3   HC    179.974
  49   21   50   HC   C3   HC     90.008


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


CHIRAL ATOMS
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026
  42   18   20   47      0.026