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3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one
3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one ID: AN-23706
CAS:564-20-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C2(C(C3(C(C(CCC3)(C)C)CC2)C)CC1=O)C	61129
FORMULA: C16H26O2
MASS: 250.3764
EXACT MASS: 250.1932801
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7764     0.0000 
   C   3    2.5576     3.5400     0.0000 
   C   4    2.9792     4.2911     1.0001     0.0000 
   C   5    1.6118     2.5787     1.0000     1.7321     0.0000 
   C   6    4.0197     5.2690     1.7761     1.0416     2.6903     0.0000 
   C   7    0.9941     2.5787     1.7320     2.0000     1.0000     3.0416 
   C   8    2.6956     4.2911     1.7321     1.0000     2.0000     1.7603 
   C   9    3.3657     3.9485     1.0416     1.7760     1.7603     2.0694 
   C  10    1.8227     3.5400     2.0000     1.7321     1.7320     2.6799 
   C  11    4.5907     5.5702     2.0693     1.8001     3.0693     1.0416 
   C  12    4.3177     4.9900     1.8001     2.0693     2.7087     1.8001 
   C  13    1.6095     1.7763     1.8227     2.6956     0.9941     3.5940 
   C  14    2.4915     2.9411     1.0000     2.0000     1.0000     2.6877 
   C  15    4.9287     6.2515     2.7760     1.9731     3.6755     1.0000 
   C  16    4.1851     5.6634     2.4255     1.4467     3.1532     0.9999 
   C  17    1.1741     2.9411     2.6457     2.6458     2.0000     3.6421 
   C  18    0.9941     1.0000     2.5961     3.3000     1.6094     4.2917 
   H  19    3.3620     4.8000     1.6201     0.6200     2.2883     0.9028 
   H  20    2.1135     2.7053     0.9389     1.9005     0.6200     2.7099 
   H  21    2.9036     4.6030     2.3451     1.5967     2.5068     2.2029 
   H  22    3.3147     4.8883     2.0296     1.0813     2.5069     1.4309 
   H  23    3.7727     4.1075     1.6387     2.3901     2.2140     2.5786 
   H  24    2.9776     3.3743     1.1173     2.0634     1.4462     2.5712 
   H  25    1.5645     3.3406     2.5069     2.3452     2.0296     3.2997 
   H  26    2.3102     4.0710     2.5069     2.0296     2.3452     2.8385 
   H  27    5.0213     6.1055     2.5711     2.0980     3.5630     1.1173 
   H  28    5.1300     6.0008     2.5786     2.4124     3.5693     1.6388 
   H  29    4.9376     5.5794     2.4124     2.5785     3.3287     2.0981 
   H  30    4.4786     4.9280     2.0980     2.5711     2.8770     2.4124 
   H  31    2.1908     2.2906     1.6048     2.5790     1.1149     3.3572 
   H  32    1.9925     1.5282     2.3524     3.2738     1.6056     4.1271 
   H  33    3.1070     3.4948     1.1766     2.0939     1.5679     2.5495 
   H  34    2.6466     2.6922     1.6199     2.6200     1.4158     3.2789 
   H  35    1.8788     2.4197     1.1766     2.0939     0.5572     2.9524 
   H  36    4.7306     6.1760     2.8384     1.9068     3.6369     1.1765 
   H  37    5.5082     6.8633     3.3960     2.5766     4.2899     1.6200 
   H  38    5.1937     6.3866     2.8504     2.2179     3.8158     1.1766 
   H  39    3.5945     5.1242     2.0841     1.0890     2.6765     1.1766 
   H  40    4.4002     5.9794     2.9290     1.9293     3.5531     1.6200 
   H  41    4.7832     6.2178     2.8621     1.9414     3.6730     1.1766 
   H  42    0.7679     2.4284     2.9083     3.0875     2.0939     4.1140 
   H  43    1.6202     3.3006     3.2380     3.1408     2.6200     4.0936 
   H  44    1.7136     3.4887     2.5121     2.2884     2.0939     3.2207 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.6799     2.6902     0.0000 
   C  10    1.0000     1.0001     3.0415     0.0000 
   C  11    3.6766     2.7087     1.8001     3.5321     0.0000 
   C  12    3.5321     3.0692     1.0416     3.6766     1.0416     0.0000 
   C  13    1.6117     2.9792     2.1808     2.5575     3.8053     3.2206 
   C  14    2.0000     2.6458     1.0078     2.6457     2.7062     2.0491 
   C  15    3.9370     2.4256     2.9816     3.4187     1.4467     2.4626 
   C  16    3.1957     1.5372     2.9735     2.5344     1.9731     2.8001 
   C  17    1.0000     2.0000     3.6421     1.0000     4.4288     4.4288 
   C  18    1.6094     3.3000     3.1355     2.5961     4.6548     4.1647 
   H  19    2.3681     0.8695     2.3346     1.8352     1.9017     2.4392 
   H  20    1.6178     2.4176     1.3015     2.3125     2.8711     2.3237 
   H  21    2.0295     0.6200     3.3101     1.0813     3.2096     3.6571 
   H  22    2.3452     0.6200     2.8552     1.5968     2.4601     3.0207 
   H  23    3.1852     3.3101     0.6200     3.6295     2.0980     1.1172 
   H  24    2.4379     2.8477     0.6201     2.9920     2.4124     1.6387 
   H  25    1.0813     1.5968     3.5372     0.6200     4.1446     4.2421 
   H  26    1.5968     1.0813     3.5409     0.6201     3.7860     4.0730 
   H  27    4.0706     2.8769     2.4123     3.7896     0.6200     1.6387 
   H  28    4.2427     3.3287     2.0981     4.1438     0.6201     1.1174 
   H  29    4.1438     3.5692     1.6387     4.2427     1.1173     0.6200 
   H  30    3.7896     3.5630     1.1173     4.0706     1.6387     0.6200 
   H  31    1.9965     3.0651     1.6842     2.8393     3.4131     2.7209 
   H  32    2.1922     3.5980     2.5112     3.1606     4.2380     3.5442 
   H  33    2.5558     2.9083     0.5400     3.0874     2.3401     1.5334 
   H  34    2.3716     3.2380     1.4061     3.1407     3.1959     2.4077 
   H  35    1.4955     2.5121     1.5839     2.2883     3.1528     2.6106 
   H  36    3.7387     2.0944     3.2452     3.0916     1.9414     2.8937 
   H  37    4.5143     2.9351     3.5709     3.9351     1.9294     2.9699 
   H  38    4.2179     2.8547     2.8315     3.8191     1.0890     2.1271 
   H  39    2.6127     0.9211     2.8139     1.9154     2.2179     2.8649 
   H  40    3.4371     1.7063     3.5600     2.6377     2.5765     3.4201 
   H  41    3.7906     2.1556     3.2458     3.1538     1.9069     2.8709 
   H  42    1.1766     2.5559     3.8345     1.5679     4.8254     4.7081 
   H  43    1.6200     2.3716     4.2474     1.4158     4.9395     5.0044 
   H  44    1.1766     1.4956     3.5490     0.5572     4.0881     4.2226 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1742     0.0000 
   C  15    4.5922     3.6768     0.0000 
   C  16    4.1328     3.4165     1.0000     0.0000 
   C  17    2.4914     3.0000     4.4148     3.5331     0.0000 
   C  18    0.9940     2.1425     5.2667     4.6638     2.1425     0.0000 
   H  19    3.2719     2.6200     1.5959     0.8669     2.8248     3.8009 
   H  20    0.9342     0.3891     3.7096     3.3448     2.6173     1.8413 
   H  21    3.4519     3.2325     2.6834     1.7011     1.9884     3.6387 
   H  22    3.5000     3.0115     1.9010     0.9493     2.5913     3.8923 
   H  23    2.4069     1.2877     3.4214     3.5262     4.1701     3.3982 
   H  24    1.6329     0.4893     3.5262     3.4009     3.4345     2.6162 
   H  25    2.6825     3.0115     4.0224     3.1132     0.4682     2.4829 
   H  26    3.1756     3.2326     3.4285     2.4657     1.2648     3.1598 
   H  27    4.3562     3.2893     1.0167     1.8070     4.7377     5.1670 
   H  28    4.2248     3.0788     1.8110     2.5098     5.0261     5.1208 
   H  29    3.8180     2.6439     2.5381     3.0728     5.0260     4.7728 
   H  30    3.2039     2.0476     3.0751     3.4112     4.7377     4.1870 
   H  31    0.6200     0.7070     4.3535     4.0220     2.9546     1.6056 
   H  32    0.6200     1.5330     5.1270     4.7182     3.0056     1.1149 
   H  33    1.7596     0.6200     3.4910     3.4030     3.5505     2.7448 
   H  34    1.0854     0.6200     4.2576     4.0331     3.3533     2.0644 
   H  35    0.6556     0.6201     3.9521     3.5402     2.4824     1.5541 
   H  36    4.6011     3.8048     0.6200     0.5572     4.0901     5.1782 
   H  37    5.2114     4.2926     0.6200     1.4158     4.9351     5.8755 
   H  38    4.6663     3.6510     0.6199     1.5679     4.7980     5.4250 
   H  39    3.6693     3.0824     1.5679     0.6199     2.9135     4.1249 
   H  40    4.5460     3.9288     1.4158     0.6200     3.6059     4.9821 
   H  41    4.6332     3.8227     0.5573     0.6200     4.1529     5.2208 
   H  42    2.3277     3.0634     4.9387     4.0928     0.6200     1.7543 
   H  43    3.0739     3.6200     4.7926     3.8594     0.6200     2.6143 
   H  44    2.7865     3.0634     3.9191     2.9973     0.6200     2.6214 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.5110     0.0000 
   H  21    1.3088     2.9791     0.0000 
   H  22    0.5832     2.8420     0.7970     0.0000 
   H  23    2.9337     1.6592     3.9300     3.4659     0.0000 
   H  24    2.6706     0.8655     3.4573     3.1294     0.7983     0.0000 
   H  25    2.4485     2.6458     1.5278     2.1653     4.1002     3.4085 
   H  26    1.9397     2.9130     0.7847     1.5278     4.1455     3.5518 
   H  27    2.0139     3.4256     3.2945     2.5041     2.7157     3.0193 
   H  28    2.5166     3.2974     3.8253     3.0675     2.2317     2.7159 
   H  29    2.8620     2.9339     4.1327     3.4433     1.5714     2.2090 
   H  30    3.0007     2.3882     4.1677     3.5759     0.8294     1.5715 
   H  31    3.1904     0.6793     3.6040     3.5129     1.8234     1.0879 
   H  32    3.8633     1.4180     4.0711     4.1121     2.5980     1.9061 
   H  33    2.6935     0.9941     3.5216     3.1675     0.6678     0.1307 
   H  34    3.2400     0.8385     3.8108     3.6253     1.4232     0.7863 
   H  35    2.6913     0.2886     3.0439     2.9789     1.9077     1.1094 
   H  36    1.3813     3.7739     2.2325     1.5030     3.7502     3.7315 
   H  37    2.1507     4.3295     3.1081     2.3642     3.9807     4.1291 
   H  38    1.9887     3.7481     3.1915     2.3953     3.1807     3.4225 
   H  39    0.4809     2.9517     1.1200     0.3347     3.4099     3.1487 
   H  40    1.3102     3.8179     1.6382     1.0932     4.1262     3.9552 
   H  41    1.4285     3.7990     2.3026     1.5682     3.7431     3.7401 
   H  42    3.3428     2.6746     2.5979     3.1630     4.3078     3.5325 
   H  43    3.2333     3.2372     2.2036     2.9108     4.7838     4.0532 
   H  44    2.3565     2.7048     1.3883     2.0480     4.1219     3.4469 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    4.4096     3.9532     0.0000 
   H  28    4.7536     4.4059     0.7983     0.0000 
   H  29    4.8215     4.6052     1.5715     0.8295     0.0000 
   H  30    4.6019     4.5179     2.2090     1.5715     0.7982     0.0000 
   H  31    3.0749     3.4560     3.9956     3.7750     3.2969     2.6385 
   H  32    3.2418     3.7756     4.8147     4.6042     4.1108     3.4250 
   H  33    3.5154     3.6393     2.9518     2.6218     2.0940     1.4443 
   H  34    3.4351     3.7465     3.7991     3.4982     2.9530     2.2511 
   H  35    2.5590     2.9023     3.7007     3.5851     3.2193     2.6587 
   H  36    3.6682     3.0069     1.6066     2.3834     3.0573     3.5136 
   H  37    4.5238     3.8796     1.3803     2.1570     2.9516     3.5659 
   H  38    4.4354     3.9033     0.5053     1.2837     2.0752     2.7085 
   H  39    2.4936     1.8621     2.2098     2.8124     3.2447     3.4435 
   H  40    3.1551     2.4204     2.3496     3.0893     3.6840     4.0309 
   H  41    3.7329     3.0758     1.5545     2.3362     3.0209     3.4907 
   H  42    1.0878     1.8848     5.1838     5.4034     5.3203     4.9498 
   H  43    0.7966     1.4196     5.2050     5.5469     5.5930     5.3350 
   H  44    0.1545     0.6451     4.3344     4.7006     4.7943     4.5999 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8294     0.0000 
   H  33    1.2054     2.0172     0.0000 
   H  34    0.4661     1.1751     0.8768     0.0000 
   H  35    0.5615     1.1833     1.2400     0.8769     0.0000 
   H  36    4.4431     5.1714     3.7169     4.4115     3.9883     0.0000 
   H  37    4.9720     5.7470     4.0888     4.8688     4.5721     0.8769 
   H  38    4.3512     5.1572     3.3657     4.1906     4.0126     1.2400 
   H  39    3.6298     4.2723     3.1734     3.7017     3.1145     1.1765 
   H  40    4.4970     5.1487     3.9668     4.5487     3.9879     0.8057 
   H  41    4.4662     5.2001     3.7229     4.4271     4.0169     0.0738 
   H  42    2.8726     2.7529     3.6571     3.3110     2.4824     4.6497 
   H  43    3.5601     3.5580     4.1684     3.9665     3.0985     4.4089 
   H  44    3.1585     3.3552     3.5505     3.5064     2.6327     3.5505 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    2.0319     2.0738     0.0000 
   H  40    1.6200     2.0318     0.8768     0.0000 
   H  41    0.8058     1.1766     1.2399     0.8768     0.0000 
   H  42    5.4795     5.2849     3.4766     4.2009     4.7100     0.0000 
   H  43    5.2749     5.2219     3.2441     3.8399     4.4760     0.8768 
   H  44    4.4108     4.3452     2.3790     3.0211     3.6162     1.2400 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4580269476
   O   2   -0.2508212078
   C   3   -0.0218051175
   C   4   -0.0299586688
   C   5    0.0144186386
   C   6   -0.0315454241
   C   7    0.1145472202
   C   8   -0.0456045514
   C   9   -0.0469430165
   C  10   -0.0124996621
   C  11   -0.0475838234
   C  12   -0.0520514377
   C  13    0.0518879956
   C  14   -0.0588995821
   C  15   -0.0595418544
   C  16   -0.0595418544
   C  17   -0.0245413294
   C  18    0.3080127702
   H  19    0.0311322215
   H  20    0.0349790437
   H  21    0.0269511865
   H  22    0.0269511865
   H  23    0.0270709003
   H  24    0.0270709003
   H  25    0.0303707697
   H  26    0.0303707697
   H  27    0.0270520834
   H  28    0.0270520834
   H  29    0.0265624693
   H  30    0.0265624693
   H  31    0.0381664798
   H  32    0.0381664798
   H  33    0.0235261156
   H  34    0.0235261156
   H  35    0.0235261156
   H  36    0.0235073824
   H  37    0.0235073824
   H  38    0.0235073824
   H  39    0.0235073824
   H  40    0.0235073824
   H  41    0.0235073824
   H  42    0.0268053893
   H  43    0.0268053893
   H  44    0.0268053893


BOND ANGLES
   7    1   18   C3   O3   C2    108.092
   4    3    5   C3   C3   C3    120.001
   4    3    9   C3   C3   C3    120.878
   4    3   14   C3   C3   C3    179.974
   5    3    9   C3   C3   C3    119.121
   5    3   14   C3   C3   C3     60.001
   9    3   14   C3   C3   C3     59.119
   3    4    6   C3   C3   C3    120.888
   3    4    8   C3   C3   C3    119.998
   3    4   19   C3   C3   HC    179.549
   6    4    8   C3   C3   C3    119.114
   6    4   19   C3   C3   HC     59.563
   8    4   19   C3   C3   HC     59.551
   3    5    7   C3   C3   C3    120.001
   3    5   13   C3   C3   C3    132.149
   3    5   20   C3   C3   HC     66.073
   7    5   13   C3   C3   C3    107.850
   7    5   20   C3   C3   HC    173.926
  13    5   20   C3   C3   HC     66.076
   4    6   11   C3   C3   C3    119.554
   4    6   15   C3   C3   C3    150.227
   4    6   16   C3   C3   C3     90.222
  11    6   15   C3   C3   C3     90.219
  11    6   16   C3   C3   C3    150.224
  15    6   16   C3   C3   C3     60.005
   1    7    5   O3   C3   C3    107.855
   1    7   10   O3   C3   C3    132.144
   1    7   17   O3   C3   C3     72.145
   5    7   10   C3   C3   C3    120.001
   5    7   17   C3   C3   C3    179.974
  10    7   17   C3   C3   C3     59.999
   4    8   10   C3   C3   C3    119.998
   4    8   21   C3   C3   HC    160.004
   4    8   22   C3   C3   HC     80.006
  10    8   21   C3   C3   HC     79.998
  10    8   22   C3   C3   HC    159.996
  21    8   22   HC   C3   HC     79.998
   3    9   12   C3   C3   C3    119.560
   3    9   23   C3   C3   HC    160.294
   3    9   24   C3   C3   HC     80.145
  12    9   23   C3   C3   HC     80.146
  12    9   24   C3   C3   HC    160.295
  23    9   24   HC   C3   HC     80.149
   7   10    8   C3   C3   C3    120.001
   7   10   25   C3   C3   HC     80.006
   7   10   26   C3   C3   HC    160.003
   8   10   25   C3   C3   HC    159.993
   8   10   26   C3   C3   HC     79.996
  25   10   26   HC   C3   HC     79.997
   6   11   12   C3   C3   C3    119.559
   6   11   27   C3   C3   HC     80.145
   6   11   28   C3   C3   HC    160.290
  12   11   27   C3   C3   HC    160.296
  12   11   28   C3   C3   HC     80.152
  27   11   28   HC   C3   HC     80.144
   9   12   11   C3   C3   C3    119.561
   9   12   29   C3   C3   HC    160.291
   9   12   30   C3   C3   HC     80.151
  11   12   29   C3   C3   HC     80.148
  11   12   30   C3   C3   HC    160.288
  29   12   30   HC   C3   HC     80.140
   5   13   18   C3   C3   C2    108.101
   5   13   31   C3   C3   HC     83.968
   5   13   32   C3   C3   HC    167.935
  18   13   31   C2   C3   HC    167.931
  18   13   32   C2   C3   HC     83.963
  31   13   32   HC   C3   HC     83.967
   3   14   33   C3   C3   HC     89.999
   3   14   34   C3   C3   HC    179.974
   3   14   35   C3   C3   HC     89.996
  33   14   34   HC   C3   HC     90.000
  33   14   35   HC   C3   HC    179.974
  34   14   35   HC   C3   HC     90.005
   6   15   36   C3   C3   HC     89.994
   6   15   37   C3   C3   HC    179.974
   6   15   38   C3   C3   HC     90.007
  36   15   37   HC   C3   HC     90.000
  36   15   38   HC   C3   HC    179.974
  37   15   38   HC   C3   HC     90.000
   6   16   39   C3   C3   HC     90.007
   6   16   40   C3   C3   HC    179.974
   6   16   41   C3   C3   HC     90.005
  39   16   40   HC   C3   HC     89.995
  39   16   41   HC   C3   HC    179.974
  40   16   41   HC   C3   HC     89.992
   7   17   42   C3   C3   HC     90.000
   7   17   43   C3   C3   HC    179.974
   7   17   44   C3   C3   HC     90.000
  42   17   43   HC   C3   HC     90.000
  42   17   44   HC   C3   HC    179.974
  43   17   44   HC   C3   HC     90.000
   1   18    2   O3   C2   O2    125.948
   1   18   13   O3   C2   C3    108.101
   2   18   13   O2   C2   C3    125.951


TORSION ANGLES
  18    1    7    5      0.026
  18    1    7   10    179.974
  18    1    7   17    179.974
   7    1   18    2    179.974
   7    1   18   13      0.026
   5    3    4    6    179.974
   5    3    4    8      0.026
   5    3    4   19      0.026
   9    3    4    6      0.026
   9    3    4    8    179.974
   9    3    4   19    179.974
  14    3    4    6      0.026
  14    3    4    8    179.974
  14    3    4   19    179.974
   4    3    5    7      0.026
   4    3    5   13    179.974
   4    3    5   20    179.974
   9    3    5    7    179.974
   9    3    5   13      0.026
   9    3    5   20      0.026
  14    3    5    7    179.974
  14    3    5   13      0.026
  14    3    5   20      0.026
   4    3    9   12      0.026
   4    3    9   23    179.974
   4    3    9   24    179.974
   5    3    9   12    179.974
   5    3    9   23      0.026
   5    3    9   24      0.026
  14    3    9   12    179.974
  14    3    9   23      0.026
  14    3    9   24      0.026
   4    3   14   33      0.026
   4    3   14   34      0.026
   4    3   14   35    179.974
   5    3   14   33    179.974
   5    3   14   34    179.974
   5    3   14   35      0.026
   9    3   14   33      0.026
   9    3   14   34      0.026
   9    3   14   35    179.974
   3    4    6   11      0.026
   3    4    6   15    179.974
   3    4    6   16    179.974
   8    4    6   11    179.974
   8    4    6   15      0.026
   8    4    6   16      0.026
  19    4    6   11    179.974
  19    4    6   15      0.026
  19    4    6   16      0.026
   3    4    8   10      0.026
   3    4    8   21    179.974
   3    4    8   22    179.974
   6    4    8   10    179.974
   6    4    8   21      0.026
   6    4    8   22      0.026
  19    4    8   10    179.974
  19    4    8   21      0.026
  19    4    8   22      0.026
   3    5    7    1    179.974
   3    5    7   10      0.026
   3    5    7   17    180.000
  13    5    7    1      0.026
  13    5    7   10    179.974
  13    5    7   17    180.000
  20    5    7    1      0.026
  20    5    7   10    179.974
  20    5    7   17    180.000
   3    5   13   18    179.974
   3    5   13   31      0.026
   3    5   13   32      0.026
   7    5   13   18      0.026
   7    5   13   31    179.974
   7    5   13   32    179.974
  20    5   13   18    179.974
  20    5   13   31      0.026
  20    5   13   32      0.026
   4    6   11   12      0.026
   4    6   11   27    179.974
   4    6   11   28    179.974
  15    6   11   12    179.974
  15    6   11   27      0.026
  15    6   11   28      0.026
  16    6   11   12    179.974
  16    6   11   27      0.026
  16    6   11   28      0.026
   4    6   15   36      0.026
   4    6   15   37      0.026
   4    6   15   38    179.974
  11    6   15   36    179.974
  11    6   15   37    179.974
  11    6   15   38      0.026
  16    6   15   36      0.026
  16    6   15   37      0.026
  16    6   15   38    179.974
   4    6   16   39      0.026
   4    6   16   40    179.974
   4    6   16   41    179.974
  11    6   16   39    179.974
  11    6   16   40      0.026
  11    6   16   41      0.026
  15    6   16   39    179.974
  15    6   16   40      0.026
  15    6   16   41      0.026
   1    7   10    8    179.974
   1    7   10   25      0.026
   1    7   10   26      0.026
   5    7   10    8      0.026
   5    7   10   25    179.974
   5    7   10   26    179.974
  17    7   10    8    179.974
  17    7   10   25      0.026
  17    7   10   26      0.026
   1    7   17   42      0.026
   1    7   17   43    180.000
   1    7   17   44    179.974
   5    7   17   42    180.000
   5    7   17   43    180.000
   5    7   17   44    180.000
  10    7   17   42    179.974
  10    7   17   43    180.000
  10    7   17   44      0.026
   4    8   10    7      0.026
   4    8   10   25    179.974
   4    8   10   26    179.974
  21    8   10    7    179.974
  21    8   10   25      0.026
  21    8   10   26      0.026
  22    8   10    7    179.974
  22    8   10   25      0.026
  22    8   10   26      0.026
   3    9   12   11      0.026
   3    9   12   29    179.974
   3    9   12   30    179.974
  23    9   12   11    179.974
  23    9   12   29      0.026
  23    9   12   30      0.026
  24    9   12   11    179.974
  24    9   12   29      0.026
  24    9   12   30      0.026
   6   11   12    9      0.026
   6   11   12   29    179.974
   6   11   12   30    179.974
  27   11   12    9    179.974
  27   11   12   29      0.026
  27   11   12   30      0.026
  28   11   12    9    179.974
  28   11   12   29      0.026
  28   11   12   30      0.026
   5   13   18    1      0.026
   5   13   18    2    179.974
  31   13   18    1    179.974
  31   13   18    2      0.026
  32   13   18    1    179.974
  32   13   18    2      0.026


CHIRAL ATOMS
  32   13   18    2      0.026
  32   13   18    2      0.026
  32   13   18    2      0.026
  32   13   18    2      0.026