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(S,S)-(+)-Tetrandrine
(S,S)-(+)-Tetrandrine ID: AC-7987
CAS:518-34-3
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:c12c3[C@@H](N(CCc3cc(c2OC)OC)C)Cc2cc(Oc3ccc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)cc3)c(cc2)OC	
FORMULA: C38H42N2O6
MASS: 622.7499
EXACT MASS: 622.3042871
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   O   3    3.7155     4.4606     0.0000 
   C   4    1.4250     0.8233     5.1397     0.0000 
   C   5    5.7408     6.4375     2.0930     7.1626     0.0000 
   C   6    0.8233     1.4250     3.0523     2.1769     5.0125     0.0000 
   C   7    1.4208     0.8167     4.6350     1.4208     6.4875     1.6424 
   C   8    6.4375     7.1612     2.7298     7.8625     0.8233     5.7390 
   C   9    4.3214     5.0125     0.8250     5.7411     1.4250     3.5875 
   N  10    2.1672     1.4167     5.8679     0.8120     7.8542     2.8417 
   N  11    7.1751     7.8750     3.4976     8.5980     1.4375     6.4500 
   C  12    5.0125     5.7387     1.3106     6.4375     0.8212     4.3182 
   C  13    5.8626     6.4934     2.4587     7.2606     0.8375     5.0841 
   C  14    1.4280     1.6466     3.3053     2.4699     5.0779     0.8250 
   C  15    1.4327     2.1815     3.2070     2.4654     5.2968     1.6625 
   O  16    2.0950     2.9001     2.5725     3.2702     4.6274     2.0337 
   C  17    1.6417     1.4208     4.1222     2.1739     5.8529     1.4208 
   C  18    4.4792     5.0827     1.5221     5.8608     1.6487     3.6849 
   C  19    5.2850     5.8626     2.2407     6.6518     1.4388     4.4815 
   C  20    1.6466     1.4280     5.1817     0.8250     7.2584     2.4699 
   C  21    6.4886     7.2542     2.8044     7.9044     1.4280     5.8546 
   C  22    0.8375     1.4367     3.7798     1.6493     5.8667     1.4409 
   C  23    2.1978     2.8678     3.5795     2.9759     5.6162     2.4958 
   C  24    2.1802     1.4280     5.4437     1.6500     7.2542     2.4699 
   C  25    2.4585     1.6352     6.0023     1.4166     7.8953     2.9567 
   C  26    7.2729     7.9207     3.7280     8.6798     1.6637     6.5058 
   C  27    1.4372     1.6583     4.5627     1.4331     6.6549     2.1892 
   C  28    6.6609     7.2695     3.2889     8.0479     1.4466     5.8716 
   C  29    4.7452     5.5661     1.9691     6.0636     2.8477     4.3316 
   C  30    2.4876     2.9804     4.4083     2.8544     6.4456     2.9923 
   O  31    1.6466     2.1769     2.4866     2.9670     4.3186     0.8233 
   C  32    5.8496     6.6374     2.2759     7.2493     1.6458     5.2679 
   C  33    2.1876     2.4751     4.8359     2.1767     6.9170     2.8643 
   O  34    2.1802     2.4699     2.9108     3.2932     4.4711     1.4280 
   O  35    3.9558     4.4792     1.8210     5.2823     2.4720     3.1367 
   C  36    4.4545     5.2561     1.2044     5.8389     2.1758     3.9253 
   C  37    5.5680     6.3896     2.6358     6.8763     2.9650     5.1552 
   C  38    5.0718     5.8479     1.4497     6.4829     1.4193     4.4636 
   C  39    6.0650     6.8763     2.7500     7.4226     2.4625     5.5680 
   O  40    2.8678     3.6019     3.2852     3.7789     5.2085     2.9914 
   C  41    2.8500     2.1769     6.5642     1.4250     8.5855     3.5863 
   C  42    7.8750     8.5968     4.1657     9.3000     2.1892     7.1737 
   C  43    2.3986     2.7888     2.5254     3.6084     4.0447     1.5940 
   C  44    2.9468     3.1103     3.3265     3.9219     4.5616     2.2376 
   C  45    4.3679     4.7763     2.6447     5.5977     2.9732     3.5481 
   C  46    3.6672     4.3765     3.7685     4.4844     5.5311     3.8109 
   H  47    0.8233     0.8250     4.4328     0.8233     6.4917     1.6466 
   H  48    7.0482     7.7997     3.3391     8.4693     1.6376     6.3886 

              C   7      C   8      C   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    7.2528     0.0000 
   C   9    5.0759     2.1777     0.0000 
   N  10    1.6394     8.5757     6.4292     0.0000 
   N  11    7.9160     0.8341     2.8625     9.2917     0.0000 
   C  12    5.8520     1.4250     0.8233     7.1522     2.1884     0.0000 
   C  13    6.4376     1.4388     1.6508     7.9010     1.6637     1.4352 
   C  14    1.4250     5.8546     3.6774     2.9614     6.5010     4.4699 
   C  15    2.8533     5.8748     3.9724     3.2773     6.6760     4.4947 
   O  16    3.4843     5.1531     3.3791     4.0811     5.9688     3.8113 
   C  17    0.8233     6.6405     4.4677     2.4627     7.2651     5.2693 
   C  18    5.0126     2.4720     0.8250     6.4851     2.9802     1.4280 
   C  19    5.7423     2.1896     1.4352     7.2539     2.4870     1.6583 
   C  20    2.1743     7.9070     5.8608     1.4166     8.6780     6.4923 
   C  21    7.4358     0.8250     2.4720     8.6527     1.4342     1.6487 
   C  22    2.1847     6.4975     4.4867     2.4612     7.2771     5.0889 
   C  23    3.6011     6.1083     4.3901     3.7672     6.9322     4.7966 
   C  24    0.8275     8.0312     5.8537     1.4311     8.6744     6.6415 
   C  25    1.4167     8.6527     6.4788     0.8250     9.3264     7.2439 
   C  26    7.8751     1.4450     2.9813     9.3313     0.8375     2.4849 
   C  27    2.4750     7.2640     5.2889     2.1720     8.0544     5.8667 
   C  28    7.1724     1.6667     2.4833     8.6693     1.4445     2.1951 
   C  29    5.9703     2.9678     2.4625     6.8641     3.7827     2.1744 
   C  30    3.7798     6.9292     5.2166     3.5763     7.7552     5.6256 
   O  31    2.1754     5.0779     2.9021     3.5790     5.7514     3.6774 
   C  32    6.8840     1.4264     2.1774     8.0164     2.1880     1.4259 
   C  33    3.2917     7.4610     5.6126     2.8363     8.2745     6.1066 
   O  34    2.1785     5.2732     3.1235     3.7662     5.8668     3.9418 
   O  35    4.3222     3.2953     1.4280     5.8544     3.7845     2.1802 
   C  36    5.5625     2.4724     1.6375     6.6162     3.3066     1.4235 
   C  37    6.7948     2.8514     2.9631     7.6793     3.5975     2.4667 
   C  38    6.0700     1.6440     1.4187     7.2384     2.4781     0.8167 
   C  39    7.2078     2.1744     2.8425     8.2130     2.8577     2.1702 
   O  40    4.2885     5.6162     4.1101     4.5775     6.4493     4.3901 
   C  41    2.4657     9.2875     7.1629     0.8264    10.0215     7.8625 
   C  42    8.6733     1.4375     3.5992    10.0119     0.8233     2.8625 
   C  43    2.5691     4.8475     2.7021     4.1266     5.4408     3.5223 
   C  44    2.6482     5.3834     3.3425     4.2864     5.8844     4.1607 
   C  45    4.4815     3.7774     2.1821     6.0859     4.1294     2.8559 
   C  46    5.0857     5.8353     4.5792     5.2652     6.6668     4.7321 
   H  47    1.6417     7.1626     5.0827     1.6352     7.9194     5.7411 
   H  48    7.9441     0.8279     2.9027     9.2060     1.0052     2.0965 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0126     0.0000 
   C  15    5.6181     2.4875     0.0000 
   O  16    5.0275     2.8125     0.8277     0.0000 
   C  17    5.7375     0.8192     2.9752     3.4476     0.0000 
   C  18    1.4250     3.5875     4.3853     3.9013     4.3174     0.0000 
   C  19    0.8233     4.3222     5.2109     4.7097     5.0126     0.8275 
   C  20    7.4485     2.9703     2.1671     2.9937     2.8487     6.0909 
   C  21    2.1939     6.0810     5.7542     4.9801     6.8894     2.9732 
   C  22    6.1019     2.1953     0.8161     1.6289     2.4792     4.7855 
   C  23    6.0370     3.3208     0.8333     1.0126     3.7902     4.9091 
   C  24    7.1605     2.1769     3.5952     4.2712     1.4250     5.7387 
   C  25    7.8543     2.8417     3.7618     4.5184     2.1688     6.4292 
   C  26    1.4375     6.4500     6.9337     6.2841     7.1725     2.8625 
   C  27    6.9128     2.8652     1.4167     2.2273     2.9751     5.6051 
   C  28    0.8326     5.7503     6.4494     5.8593     6.4459     2.1875 
   C  29    3.5957     4.8455     3.6720     2.8453     5.6470     3.2875 
   C  30    6.8648     3.7973     1.4342     1.8375     4.1293     5.7189 
   O  31    4.3222     0.8233     2.1980     2.2887     1.6424     2.9069 
   C  32    2.4833     5.5791     5.0209     4.2277     6.3970     2.8538 
   C  33    7.2603     3.6012     1.6440     2.3085     3.7753     6.0244 
   O  34    4.3174     0.8233     2.9893     3.1134     1.4250     2.9021 
   O  35    2.1754     2.9069     4.1042     3.7616     3.5876     0.8233 
   C  36    2.8585     4.3316     3.5877     2.7991     5.1483     2.4625 
   C  37    3.7826     5.6551     4.4643     3.6366     6.4608     3.7698 
   C  38    2.1835     4.7545     4.3317     3.5703     5.5718     2.1729 
   C  39    3.3000     5.9771     5.0740     4.2516     6.7948     3.5820 
   O  40    5.7204     3.7984     1.4352     1.0370     4.3720     4.7329 
   C  41    8.6674     3.7713     3.7636     4.5893     3.2890     7.2592 
   C  42    2.4870     7.2665     7.2852     6.5434     8.0418     3.7845 
   C  43    3.8975     1.1654     3.0145     3.0231     1.8402     2.4792 
   C  44    4.2565     1.5251     3.8169     3.9149     1.8261     2.9187 
   C  45    2.4657     3.1367     4.7263     4.4714     3.6868     1.4280 
   C  46    6.1247     4.6161     2.2376     1.8293     5.1901     5.2709 
   H  47    6.6518     2.1802     1.6421     2.4490     2.1743     5.2823 
   H  48    2.2474     6.5664     6.3614     5.5965     7.3652     3.2797 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.9059     0.0000 
   C  21    2.8668     7.8625     0.0000 
   C  22    5.6107     1.4209     6.4417     0.0000 
   C  23    5.7204     2.4696     5.8765     1.4311     0.0000 
   C  24    6.4375     2.4750     8.2391     2.8647     4.2957     0.0000 
   C  25    7.1556     2.1716     8.8066     2.9643     4.3563     0.8203 
   C  26    2.1892     8.8376     2.1980     7.4680     7.2772     8.5962 
   C  27    6.4308     0.8239     7.1673     0.8212     1.6457     2.9812 
   C  28    1.4333     8.2596     2.4917     6.9236     6.8681     7.8709 
   C  29    3.7785     5.8389     2.4724     4.4552     3.5878     6.7970 
   C  30    6.5347     2.1735     6.6760     1.6501     0.8301     4.3679 
   O  31    3.6868     3.2932     5.2732     2.1924     2.9973     2.9670 
   C  32    2.9812     7.1568     0.8248     5.7378     5.0943     7.7009 
   C  33    6.8510     1.4197     7.2749     1.4235     1.4294     3.7771 
   O  34    3.5876     3.7747     5.5847     2.8688     3.8030     2.8500 
   O  35    1.4250     5.5977     3.7774     4.3785     4.7329     5.0125 
   C  36    2.9731     5.7253     2.1861     4.3077     3.6927     6.3877 
   C  37    4.1250     6.6273     2.1789     5.2576     4.3156     7.6217 
   C  38    2.4750     6.4333     1.4293     5.0126     4.4954     6.8840 
   C  39    3.7779     7.2398     1.4235     5.8413     5.0127     8.0338 
   O  40    5.5096     3.2929     5.2994     2.1811     0.8233     5.0238 
   C  41    8.0389     1.6466     9.3230     2.9665     4.1161     2.1802 
   C  42    3.3103     9.3376     1.6574     7.9249     7.4748     9.4431 
   C  43    3.1778     4.0305     5.1674     3.0087     3.7993     3.2643 
   C  44    3.4628     4.4838     5.8038     3.6746     4.6292     3.1653 
   C  45    1.6424     6.0105     4.3635     4.8973     5.4100     5.0827 
   C  46    6.0085     3.9200     5.4116     2.9422     1.5185     5.8036 
   H  47    6.0937     0.8233     7.1612     0.8260     2.1879     2.1821 
   H  48    3.0156     8.4538     0.6353     7.0343     6.5033     8.7370 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    9.2918     0.0000 
   C  27    2.8497     8.2688     0.0000 
   C  28    8.5868     0.8290     7.7367     0.0000 
   C  29    7.1985     4.3735     5.0658     4.2943     0.0000 
   C  30    4.2710     8.1070     1.4214     7.6963     4.3364     0.0000 
   O  31    3.5771     5.7542     2.9791     5.0929     4.0452     3.6160 
   C  32    8.2234     2.8715     6.4375     2.9893     1.6476     5.8838 
   C  33    3.5771     8.5636     0.8168     8.0920     5.0168     0.8225 
   O  34    3.5790     5.7506     3.6017     5.0209     4.6648     4.3842 
   O  35    5.7334     3.5978     5.1970     2.8583     3.7656     5.5052 
   C  36    6.8641     3.7908     5.0043     3.6050     0.8250     4.4982 
   C  37    8.0226     4.2964     5.8422     4.3750     0.8254     5.0251 
   C  38    7.4203     2.9824     5.7423     2.8658     1.4285     5.3087 
   C  39    8.4949     3.6045     6.4778     3.7883     1.4250     5.7551 
   O  40    5.1400     6.8693     2.4690     6.5395     2.9120     1.4375 
   C  41    1.4250    10.0918     2.4704     9.4462     7.4215     3.7641 
   C  42   10.0779     1.4388     8.6834     2.1956     4.1298     8.2861 
   C  43    3.9790     5.3323     3.7808     4.6104     4.3340     4.4388 
   C  44    3.9596     5.6512     4.3819     4.8697     5.2079     5.2099 
   C  45    5.8544     3.7804     5.7004     2.9715     4.5788     6.1516 
   C  46    5.8732     7.1670     3.1068     6.9216     2.9431     1.8337 
   H  47    2.1685     8.0512     0.8333     7.4576     5.2561     2.1859 
   H  48    9.3295     1.8384     7.7711     2.3234     3.1037     7.3059 

              O  31      C  32      C  33      O  34      O  35      C  36
              ------------------------------------------------------------------
   O  31    0.0000 
   C  32    4.7581     0.0000 
   C  33    3.6025     6.5047     0.0000 
   O  34    0.8250     5.1668     4.2922     0.0000 
   O  35    2.3205     3.5901     5.7045     2.1626     0.0000 
   C  36    3.5112     1.4334     5.0889     4.0452     2.9590     0.0000 
   C  37    4.8483     1.4250     5.7423     5.4397     4.3523     1.4316 
   C  38    3.9345     0.8275     5.8748     4.3408     2.8466     0.8284 
   C  39    5.1552     0.8167     6.4417     5.6551     4.2704     1.6487 
   O  40    3.3208     4.4930     2.1851     4.1458     4.6965     3.1501 
   C  41    4.3539     8.6573     2.9583     4.5824     6.6498     7.2391 
   C  42    6.5010     2.4823     8.8509     6.6546     4.5955     3.7895 
   C  43    0.8269     4.7657     4.4247     0.4265     1.7545     3.6831 
   C  44    1.6388     5.4907     5.0955     0.8277     2.1014     4.5173 
   C  45    2.7303     4.2818     6.2749     2.3205     0.8250     3.7656 
   C  46    4.1174     4.5877     2.6538     4.9415     5.3287     3.3782 
   H  47    2.4699     6.4839     1.6501     2.9703     4.7763     5.0629 
   H  48    5.7713     1.4572     7.8964     6.0243     4.1016     2.8107 

              C  37      C  38      C  39      O  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.6500     0.0000 
   C  39    0.8233     1.4238     0.0000 
   O  40    3.5878     3.9756     4.3244     0.0000 
   C  41    8.2234     7.8989     8.8016     4.9394     0.0000 
   C  42    3.7854     2.9796     2.9797     6.9322    10.7250     0.0000 
   C  43    5.0926     3.9418     5.2751     4.0598     4.9345     6.2282 
   C  44    5.9428     4.6824     6.0616     4.9509     5.1127     6.6969 
   C  45    5.1396     3.5852     5.0029     5.4411     6.9029     4.9527 
   C  46    3.4774     4.1993     4.2744     0.8197     5.5528     7.0677 
   H  47    6.0650     5.7339     6.6273     2.9759     2.1769     8.5980 
   H  48    2.7626     2.0297     1.9682     5.9334     9.8915     1.0309 

              C  43      C  44      C  45      C  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    0.9301     0.0000 
   C  45    1.9912     1.9504     0.0000 
   C  46    4.8339     5.7375     6.1033     0.0000 
   H  47    3.2127     3.7036     5.1889     3.7053     0.0000 
   H  48    5.6011     6.1766     4.6038     6.0449     7.7391     0.0000 




ATOMIC CHARGES
   C   1    0.1787234005
   C   2    0.0211903260
   O   3   -0.4475689983
   C   4    0.0523441830
   C   5   -0.0133467188
   C   6    0.2063271979
   C   7   -0.0176848689
   C   8    0.0494388809
   C   9    0.1787667787
   N  10   -0.2731826177
   N  11   -0.2732847129
   C  12    0.0370257048
   C  13   -0.0206068489
   C  14    0.1751305788
   C  15    0.1786207593
   O  16   -0.4504432446
   C  17    0.0357594707
   C  18    0.1726289888
   C  19    0.0355724676
   C  20    0.0413565356
   C  21    0.0411513357
   C  22    0.0364267214
   C  23    0.1729397699
   C  24    0.0435821826
   C  25    0.0767743354
   C  26    0.0767718212
   C  27   -0.0176322230
   C  28    0.0434819382
   C  29    0.1454237759
   C  30    0.0397458735
   O  31   -0.4653769416
   C  32   -0.0206673993
   C  33   -0.0009047978
   O  34   -0.4682733967
   O  35   -0.4683620643
   C  36    0.0371726387
   C  37    0.0371726387
   C  38   -0.0010902042
   C  39   -0.0010902042
   O  40   -0.4683516719
   C  41    0.0895872635
   C  42    0.0895860693
   C  43    0.2527711181
   C  44    0.2526225010
   C  45    0.2526207983
   C  46    0.2526209923
   H  47    0.0523149077
   H  48    0.0522149591


BOND ANGLES
   2    1    3  Car  Car   O3    152.245
   2    1    6  Car  Car  Car    119.863
   3    1    6   O3  Car  Car     32.382
   1    2    4  Car  Car   C3    119.863
   1    2    7  Car  Car  Car    120.069
   4    2    7   C3  Car  Car    120.069
   1    3    9  Car   O3  Car    133.094
   2    4   10  Car   C3   N3    120.076
   2    4   20  Car   C3   C3    120.069
   2    4   47  Car   C3   HC     60.137
  10    4   20   N3   C3   C3    119.855
  10    4   47   N3   C3   HC    179.787
  20    4   47   C3   C3   HC     59.931
   8    5   12   C3  Car  Car    120.116
  12    5   13  Car  Car  Car    119.815
   8    5   13   C3  Car  Car    120.069
   1    6   14  Car  Car  Car    120.069
   1    6   31  Car  Car   O3    179.974
  14    6   31  Car  Car   O3     59.931
   2    7   24  Car  Car   C3    120.566
   2    7   17  Car  Car  Car    120.069
  17    7   24  Car  Car   C3    119.365
   5    8   11  Car   C3   N3    120.293
   5    8   21  Car   C3   C3    120.069
   5    8   48  Car   C3   HC    165.274
  11    8   21   N3   C3   C3    119.638
  11    8   48   N3   C3   HC     74.433
  21    8   48   C3   C3   HC     45.206
   3    9   12   O3  Car  Car    105.339
   3    9   18   O3  Car  Car    134.592
  12    9   18  Car  Car  Car    120.069
   4   10   41   C3   N3   C3    120.863
   4   10   25   C3   N3   C3    119.855
  25   10   41   C3   N3   C3    119.282
   8   11   42   C3   N3   C3    120.293
   8   11   26   C3   N3   C3    119.638
  26   11   42   C3   N3   C3    120.069
   5   12    9  Car  Car  Car    120.116
  19   13   28  Car  Car   C3    119.899
   5   13   19  Car  Car  Car    120.069
   5   13   28  Car  Car   C3    120.033
   6   14   17  Car  Car  Car    119.566
   6   14   34  Car  Car   O3    120.069
  17   14   34  Car  Car   O3    120.365
  16   15   22   O3  Car  Car    164.515
  22   15   23  Car  Car  Car    120.361
  16   15   23   O3  Car  Car     75.124
  15   16   29  Car   O3  Car    176.697
   7   17   14  Car  Car  Car    120.365
   9   18   19  Car  Car  Car    120.566
   9   18   35  Car  Car   O3    120.069
  19   18   35  Car  Car   O3    119.365
  13   19   18  Car  Car  Car    119.365
   4   20   27   C3   C3  Car    120.714
   8   21   32   C3   C3  Car    119.670
  15   22   27  Car  Car  Car    119.824
  30   23   40  Car  Car   O3    120.791
  15   23   30  Car  Car  Car    119.140
  15   23   40  Car  Car   O3    120.069
   7   24   25  Car   C3   C3    118.573
  10   25   24   N3   C3   C3    120.861
  11   26   28   N3   C3   C3    120.174
  20   27   22   C3  Car  Car    119.471
  22   27   33  Car  Car  Car    120.692
  20   27   33   C3  Car  Car    119.838
  13   28   26  Car   C3   C3    119.793
  16   29   37   O3  Car  Car    161.252
  16   29   36   O3  Car  Car     78.427
  36   29   37  Car  Car  Car    120.321
  23   30   33  Car  Car  Car    119.748
   6   31   43  Car   O3   C3    149.991
  21   32   38   C3  Car  Car    119.764
  21   32   39   C3  Car  Car    120.252
  38   32   39  Car  Car  Car    119.984
  27   33   30  Car  Car  Car    120.235
  14   34   44  Car   O3   C3    134.944
  18   35   45  Car   O3   C3    120.069
  29   36   38  Car  Car  Car    119.530
  29   37   39  Car  Car  Car    119.611
  32   38   36  Car  Car  Car    119.904
  32   39   37  Car  Car  Car    120.651
  23   40   46  Car   O3   C3    135.093


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


CHIRAL ATOMS
  37   29   36   38      0.026
  37   29   36   38      0.026