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Allethrin
Allethrin ID: API-40942
CAS:584-79-2
Supplier:APIchem

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SMILES:O(C(=O)C1C(C1C=C(C)C)(C)C)C1CC(=O)C(=C1C)CC=C	ChemMol.com
FORMULA: C19H26O3
MASS: 302.4079
EXACT MASS: 302.1881947
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.5202     3.4093     0.0000 
   C   4    2.7320     2.3941     5.7207     0.0000 
   C   5    2.3941     2.7320     5.7593     1.0000     0.0000 
   C   6    1.7320     1.7320     4.8530     1.0000     1.0000     0.0000 
   C   7    3.6326     3.3858     6.7197     1.0000     1.4142     1.9318 
   C   8    2.9093     1.9318     5.3380     1.0000     1.9318     1.4142 
   C   9    2.9093     3.6326     6.4136     1.9318     1.0000     1.9318 
   C  10    1.0000     1.0000     3.8543     1.9318     1.9318     1.0000 
   C  11    3.8982     4.4641     7.3866     2.3942     1.7320     2.7320 
   C  12    1.0000     2.0000     2.5877     3.6326     3.3858     2.6457 
   C  13    4.5747     5.3535     8.0948     3.3859     2.6458     3.6327 
   C  14    4.3813     4.5747     7.7476     2.2361     2.0000     2.9093 
   C  15    1.7820     1.8366     1.7820     3.9928     3.9785     3.0883 
   C  16    1.7820     2.9963     2.5876     4.5126     4.1247     3.5129 
   C  17    2.5876     3.3804     1.7821     5.2478     4.9807     4.2636 
   C  18    2.5876     2.8219     1.0001     4.9807     4.9066     4.0553 
   C  19    2.1756     3.7189     3.5202     4.8018     4.2196     3.8234 
   C  20    3.5202     4.3772     2.1756     6.2185     5.8959     5.2268 
   C  21    4.3155     4.8972     1.9909     6.9364     6.7096     5.9655 
   C  22    5.2268     5.8919     2.9191     7.8894     7.6140     6.9085 
   H  23    3.2405     3.3869     6.5542     1.1325     0.8501     1.7102 
   H  24    2.1176     1.2808     4.6665     1.1324     1.7101     0.8500 
   H  25    2.3368     1.3426     4.7508     1.1766     1.8698     1.0697 
   H  26    3.1762     1.8699     5.1841     1.6200     2.5358     1.9038 
   H  27    3.4980     2.5358     5.9319     1.1766     2.1763     1.9038 
   H  28    3.9082     3.3756     6.7737     1.1766     1.9038     2.1763 
   H  29    4.2136     4.0028     7.3392     1.6200     1.9038     2.5358 
   H  30    3.4477     3.5074     6.7226     1.1766     1.0698     1.8699 
   H  31    2.7584     3.7684     6.2746     2.4105     1.4158     2.1764 
   H  32    0.9750     1.1520     2.7537     3.0416     3.0057     2.1169 
   H  33    3.8883     3.9720     7.1888     1.6176     1.4956     2.3368 
   H  34    4.7624     4.7489     8.0260     2.3560     2.3716     3.1762 
   H  35    4.9033     5.1815     8.3152     2.8553     2.5559     3.4981 
   H  36    5.0155     5.6403     8.5249     3.5076     2.9084     3.9083 
   H  37    5.0484     5.9227     8.5632     4.0028     3.2380     4.2136 
   H  38    4.1799     5.1261     7.6908     3.3757     2.5121     3.4477 
   H  39    2.2972     1.8742     1.5351     4.2060     4.3254     3.3786 
   H  40    1.5351     1.2166     2.2972     3.4258     3.4989     2.5634 
   H  41    1.7132     3.3717     3.7583     4.2361     3.6161     3.2740 
   H  42    2.5891     4.2241     4.1143     5.0726     4.3932     4.1273 
   H  43    2.7019     4.1304     3.3805     5.3793     4.8272     4.3915 
   H  44    3.2752     4.3574     2.6442     6.0059     5.5948     5.0063 
   H  45    4.0269     4.9764     2.7119     6.7482     6.3721     5.7510 
   H  46    4.3267     4.6844     1.5116     6.8434     6.7060     5.9000 
   H  47    5.3489     6.1759     3.4042     8.0568     7.7078     7.0635 
   H  48    5.7278     6.2713     3.1093     8.3500     8.1214     7.3810 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.9318     2.9093     0.0000 
   C  10    2.9093     1.9318     2.7320     0.0000 
   C  11    1.9318     3.3858     1.0000     3.6326     0.0000 
   C  12    4.5747     3.6326     3.8982     1.7320     4.8916     0.0000 
   C  13    2.9094     4.3814     1.7321     4.4641     1.0001     5.5372 
   C  14    1.4142     3.1196     1.7320     3.8982     1.0000     5.3785 
   C  15    4.9850     3.7355     4.6422     2.0886     5.6087     1.0000 
   C  16    5.4102     4.6018     4.4645     2.6767     5.4625     1.0000 
   C  17    6.1926     5.1833     5.4048     3.3317     6.4048     1.6180 
   C  18    5.9680     4.7331     5.4965     3.0608     6.4824     1.6180 
   C  19    5.5988     5.0820     4.3321     3.1718     5.2969     1.7820 
   C  20    7.1483     6.1811     6.2416     4.3155     7.2378     2.5877 
   C  21    7.8973     6.7846     7.1297     5.0064     8.1294     3.3318 
   C  22    8.8383     7.7698     7.9736     5.9655     8.9694     4.2636 
   H  23    0.8003     2.1106     1.1325     2.7016     1.2807     4.2279 
   H  24    2.1106     0.8003     2.7015     1.1324     3.3868     2.8363 
   H  25    2.1114     0.6200     2.8685     1.3426     3.5074     3.0197 
   H  26    2.2901     0.6201     3.5217     2.1764     4.0028     3.7684 
   H  27    1.5200     0.6201     3.0770     2.5358     3.3755     4.2476 
   H  28    0.6200     1.5200     2.5358     3.0771     2.5358     4.7965 
   H  29    0.6200     2.2901     2.1763     3.5217     1.8699     5.1697 
   H  30    0.6200     2.1114     1.3426     2.8685     1.3426     4.4293 
   H  31    2.5358     3.3410     0.6201     2.8015     1.4158     3.7041 
   H  32    4.0264     2.8854     3.7003     1.1194     4.6532     0.8500 
   H  33    0.8310     2.5050     1.5200     3.3345     1.1766     4.8762 
   H  34    1.3894     3.1085     2.2900     4.1762     1.6199     5.7474 
   H  35    2.0195     3.7361     2.1115     4.4769     1.1766     5.9033 
   H  36    2.8686     4.4760     2.1115     4.8043     1.1767     5.9967 
   H  37    3.5217     4.9994     2.2901     5.0106     1.6200     5.9865 
   H  38    3.0771     4.3734     1.5201     4.1887     1.1767     5.1117 
   H  39    5.2060     3.8037     5.0659     2.3948     6.0063     1.6116 
   H  40    4.4238     3.1220     4.2383     1.5714     5.1766     1.1202 
   H  41    5.0055     4.5796     3.7122     2.7094     4.6787     1.5990 
   H  42    5.7998     5.4511     4.3646     3.5862     5.2873     2.3514 
   H  43    6.1973     5.6079     4.9520     3.6809     5.9153     2.1362 
   H  44    6.8998     6.0662     5.8571     4.1544     6.8441     2.4337 
   H  45    7.6590     6.7541     6.6525     4.8667     7.6405     3.1347 
   H  46    7.8241     6.6043     7.2054     4.9151     8.2038     3.3268 
   H  47    8.9809     8.0108     7.9926     6.1549     8.9791     4.4272 
   H  48    9.3128     8.1759     8.5185     6.4191     9.5168     4.7470 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    6.3387     5.9703     0.0000 
   C  16    5.9798     6.0686     1.6180     0.0000 
   C  17    6.9589     6.9589     1.6180     0.9999     0.0000 
   C  18    7.1525     6.9061     0.9999     1.6180     1.0000     0.0000 
   C  19    5.6585     6.0319     2.5876     1.0000     1.7820     2.5876 
   C  20    7.7189     7.8497     2.5876     1.7820     1.0001     1.7821 
   C  21    8.6546     8.6907     3.0608     2.6767     1.7321     2.0886 
   C  22    9.4369     9.5770     4.0554     3.5128     2.6458     3.0884 
   H  23    2.2805     1.1993     4.7801     4.9745     5.8280     5.7265 
   H  24    4.3411     3.3568     2.9992     3.8019     4.4007     3.9990 
   H  25    4.4760     3.4123     3.1220     3.9958     4.5636     4.1210 
   H  26    4.9995     3.6974     3.7047     4.7629     5.2396     4.6814 
   H  27    4.3734     2.9306     4.3508     5.2111     5.8030     5.3471 
   H  28    3.4981     1.9038     5.0917     5.6879     6.4068     6.0889 
   H  29    2.7584     1.0698     5.6016     5.9831     6.7864     6.5820 
   H  30    2.3369     1.0698     4.9542     5.1921     6.0348     5.9099 
   H  31    1.8397     2.2901     4.5364     4.1501     5.1230     5.3216 
   H  32    5.4139     4.9954     0.9751     1.8443     2.2990     1.9418 
   H  33    2.1115     0.6200     5.4185     5.6168     6.4756     6.3703 
   H  34    2.2901     0.6200     6.2645     6.4935     7.3499     7.2260 
   H  35    1.5201     0.6201     6.5343     6.5482     7.4625     7.4550 
   H  36    0.6201     1.5201     6.7534     6.4955     7.4625     7.6028 
   H  37    0.6200     2.2901     6.8257     6.3586     7.3499     7.6045 
   H  38    0.6200     2.1115     5.9597     5.4859     6.4756     6.7295 
   H  39    6.7846     6.2876     0.6200     2.1989     2.0014     1.1201 
   H  40    5.9597     5.4690     0.6200     2.0014     2.1989     1.6115 
   H  41    5.0592     5.4126     2.5417     1.1766     2.1361     2.7749 
   H  42    5.5412     6.0920     3.1982     1.6201     2.3514     3.1982 
   H  43    6.2618     6.6513     2.7749     1.1766     1.5990     2.5417 
   H  44    7.2695     7.5082     2.6728     1.4934     1.0813     2.0509 
   H  45    8.0640     8.2973     3.2017     2.2510     1.5968     2.3986 
   H  46    8.7891     8.7029     2.8743     2.8378     1.8397     1.8744 
   H  47    9.3860     9.6383     4.3522     3.5833     2.8293     3.4316 
   H  48   10.0089    10.0979     4.4416     4.0543     3.1408     3.4493 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1756     0.0000 
   C  21    3.1718     0.9999     0.0000 
   C  22    3.8233     1.7320     1.0000     0.0000 
   H  23    5.0446     6.7459     7.5555     8.4633     0.0000 
   H  24    4.2930     5.3960     6.0262     7.0046     2.2021     0.0000 
   H  25    4.5121     5.5618     6.1668     7.1509     2.2885     0.2401 
   H  26    5.3431     6.2388     6.7635     7.7598     2.7251     1.1166 
   H  27    5.6625     6.8006     7.4029     8.3890     2.1073     1.4114 
   H  28    5.9672     7.3841     8.0803     9.0425     1.4114     2.1073 
   H  29    6.1230     7.7335     8.4977     9.4319     1.1165     2.7250 
   H  30    5.2778     6.9598     7.7598     8.6737     0.2400     2.2884 
   H  31    3.9024     5.9041     6.8267     7.6299     1.7414     3.0080 
   H  32    2.6037     3.2982     3.9207     4.8953     3.8051     2.1100 
   H  33    5.6591     7.3906     8.2035     9.1095     0.6483     2.7423 
   H  34    6.5231     8.2672     9.0767     9.9854     1.5223     3.4853 
   H  35    6.4430     8.3298     9.1940    10.0610     1.7959     3.9732 
   H  36    6.2218     8.2510     9.1721     9.9757     2.3750     4.5443 
   H  37    5.9565     8.0652     9.0205     9.7670     2.9003     4.9418 
   H  38    5.1086     7.2011     8.1515     8.9088     2.3514     4.2200 
   H  39    3.1853     2.8881     3.1768     4.1747     5.0887     3.1355 
   H  40    2.8881     3.1853     3.6807     4.6753     4.2714     2.3991 
   H  41    0.6200     2.7019     3.6809     4.3915     4.4347     3.8047 
   H  42    0.6200     2.5891     3.5861     4.1273     5.1854     4.6797 
   H  43    0.6200     1.7133     2.7094     3.2740     5.6567     4.8117 
   H  44    1.6410     0.6200     1.5967     2.1828     6.4424     5.2691 
   H  45    2.4210     0.6200     1.0812     1.4155     7.2211     5.9635 
   H  46    3.4874     1.4157     0.6200     1.4158     7.5414     5.8734 
   H  47    3.7289     1.8396     1.4158     0.6200     8.5574     7.2299 
   H  48    4.4210     2.2900     1.4158     0.6200     8.9683     7.4264 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    2.0379     1.9721     1.1120     0.0000 
   H  29    2.7145     2.8059     1.9720     0.8768     0.0000 
   H  30    2.3520     2.7145     2.0379     1.2400     0.8768     0.0000 
   H  31    3.2033     3.9352     3.5823     3.1296     2.7963     1.9584 
   H  32    2.2655     2.9591     3.5054     4.1654     4.6402     3.9801 
   H  33    2.7933     3.0899     2.3486     1.3894     0.7076     0.4684 
   H  34    3.4986     3.6355     2.8024     1.6998     0.8310     1.3194 
   H  35    4.0317     4.3085     3.5256     2.4672     1.5991     1.6848 
   H  36    4.6521     5.0827     4.3814     3.4083     2.5899     2.3685 
   H  37    5.0826     5.6180     4.9924     4.1037     3.3410     2.9552 
   H  38    4.3814     4.9926     4.4527     3.6913     3.0461     2.4660 
   H  39    3.2159     3.6708     4.4005     5.2417     5.8260     5.2439 
   H  40    2.5118     3.0852     3.7356     4.5012     5.0430     4.4326 
   H  41    4.0320     4.8841     5.1437     5.3924     5.5198     4.6691 
   H  42    4.9078     5.7610     6.0093     6.2153     6.2884     5.4236 
   H  43    5.0229     5.8319     6.1999     6.5501     6.7291     5.8887 
   H  44    5.4533     6.1851     6.6805     7.1811     7.4675     6.6644 
   H  45    6.1363     6.8317     7.3724     7.9199     8.2340     7.4407 
   H  46    5.9940     6.5291     7.2164     7.9608     8.4344     7.7348 
   H  47    7.3909     8.0448     8.6308     9.2235     9.5614     8.7754 
   H  48    7.5604     8.1282     8.7922     9.4903     9.9134     9.1737 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.6427     0.0000 
   H  33    2.1343     4.4439     0.0000 
   H  34    2.8736     5.2921     0.8768     0.0000 
   H  35    2.5890     5.5615     1.2400     0.8768     0.0000 
   H  36    2.3471     5.8075     2.0380     1.9721     1.1121     0.0000 
   H  37    2.2901     5.9213     2.7145     2.8059     1.9721     0.8768 
   H  38    1.4245     5.0659     2.3521     2.7145     2.0380     1.2400 
   H  39    5.0144     1.3729     5.7121     6.5331     6.8709     7.1680 
   H  40    4.2021     0.5671     4.9001     5.7310     6.0480     6.3388 
   H  41    3.2883     2.3270     5.0450     5.9070     5.8233     5.6155 
   H  42    3.8725     3.1429     5.7728     6.6177     6.4553     6.1283 
   H  43    4.5180     2.9853     6.2743     7.1399     7.0628     6.8304 
   H  44    5.4791     3.2270     7.0797     7.9554     7.9621     7.8186 
   H  45    6.2761     3.8801     7.8609     8.7373     8.7560     8.6149 
   H  46    6.9506     3.8020     8.1888     9.0540     9.2300     9.2823 
   H  47    7.6091     5.1254     9.1985    10.0751    10.0970     9.9433 
   H  48    8.1928     5.3268     9.6161    10.4899    10.5942    10.5399 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    7.2943     6.4382     0.0000 
   H  40    6.4753     5.6238     0.8297     0.0000 
   H  41    5.3755     4.5195     3.1609     2.7117     0.0000 
   H  42    5.7805     4.9622     3.8005     3.4690     0.8769     0.0000 
   H  43    6.5446     5.7042     3.3272     3.1777     1.2400     0.8768 
   H  44    7.5876     6.7328     3.0826     3.2222     2.2134     1.9960 
   H  45    8.3760     7.5241     3.5076     3.7937     3.0057     2.7126 
   H  46    9.1880     8.3130     2.8731     3.4826     3.9358     3.9641 
   H  47    9.6816     8.8372     4.5447     4.9666     4.3281     3.9458 
   H  48   10.3508     9.4888     4.4875     5.0588     4.9784     4.7409 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.1206     0.0000 
   H  45    1.8594     0.7971     0.0000 
   H  46    3.0988     2.0354     1.6620     0.0000 
   H  47    3.1379     2.1355     1.3413     1.9436     0.0000 
   H  48    3.8827     2.7806     2.0284     1.6200     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.4562270646
   O   2   -0.2504757684
   O   3   -0.2922428444
   C   4   -0.0144083562
   C   5   -0.0033306105
   C   6    0.0688341963
   C   7   -0.0584785704
   C   8   -0.0584785704
   C   9   -0.0808647920
   C  10    0.3118965210
   C  11   -0.0793159852
   C  12    0.1314931390
   C  13   -0.0440403182
   C  14   -0.0440403182
   C  15    0.0512201088
   C  16   -0.0254908188
   C  17    0.0013015357
   C  18    0.1634169693
   C  19   -0.0396569544
   C  20   -0.0063621207
   C  21   -0.0866914324
   C  22   -0.1023191262
   H  23    0.0356495764
   H  24    0.0424814585
   H  25    0.0235374146
   H  26    0.0235374146
   H  27    0.0235374146
   H  28    0.0235374146
   H  29    0.0235374146
   H  30    0.0235374146
   H  31    0.0574618589
   H  32    0.0786309409
   H  33    0.0274270395
   H  34    0.0274270395
   H  35    0.0274270395
   H  36    0.0274270395
   H  37    0.0274270395
   H  38    0.0274270395
   H  39    0.0384573967
   H  40    0.0384573967
   H  41    0.0275706500
   H  42    0.0275706500
   H  43    0.0275706500
   H  44    0.0356498654
   H  45    0.0356498654
   H  46    0.0569564223
   H  47    0.0531838628
   H  48    0.0531838628


BOND ANGLES
  10    1   12   C2   O3   C3    120.001
   5    4    6   C3   C3   C3     59.999
   5    4    7   C3   C3   C3     90.000
   5    4    8   C3   C3   C3    149.999
   6    4    7   C3   C3   C3    149.999
   6    4    8   C3   C3   C3     90.000
   7    4    8   C3   C3   C3    120.001
   4    5    6   C3   C3   C3     59.999
   4    5    9   C3   C3   C2    149.999
   4    5   23   C3   C3   HC     75.001
   6    5    9   C3   C3   C2    150.001
   6    5   23   C3   C3   HC    135.000
   9    5   23   C2   C3   HC     74.998
   4    6    5   C3   C3   C3     60.001
   4    6   10   C3   C3   C2    149.999
   4    6   24   C3   C3   HC     75.000
   5    6   10   C3   C3   C2    149.999
   5    6   24   C3   C3   HC    135.002
  10    6   24   C2   C3   HC     74.999
   4    7   28   C3   C3   HC     90.000
   4    7   29   C3   C3   HC    179.974
   4    7   30   C3   C3   HC     90.000
  28    7   29   HC   C3   HC     90.000
  28    7   30   HC   C3   HC    179.974
  29    7   30   HC   C3   HC     90.000
   4    8   25   C3   C3   HC     89.999
   4    8   26   C3   C3   HC    179.974
   4    8   27   C3   C3   HC     89.996
  25    8   26   HC   C3   HC     90.005
  25    8   27   HC   C3   HC    179.974
  26    8   27   HC   C3   HC     90.000
   5    9   11   C3   C2   C2    120.001
   5    9   31   C3   C2   HC    120.002
  11    9   31   C2   C2   HC    119.997
   1   10    2   O3   C2   O2    119.999
   1   10    6   O3   C2   C3    120.001
   2   10    6   O2   C2   C3    120.001
   9   11   13   C2   C2   C3    119.998
   9   11   14   C2   C2   C3    120.001
  13   11   14   C3   C2   C3    120.001
   1   12   15   O3   C3   C3    126.001
   1   12   16   O3   C3   C2    126.001
   1   12   32   O3   C3   HC     62.998
  15   12   16   C3   C3   C2    107.997
  15   12   32   C3   C3   HC     63.003
  16   12   32   C2   C3   HC    171.001
  11   13   36   C2   C3   HC     90.001
  11   13   37   C2   C3   HC    179.974
  11   13   38   C2   C3   HC     90.004
  36   13   37   HC   C3   HC     89.995
  36   13   38   HC   C3   HC    179.974
  37   13   38   HC   C3   HC     90.000
  11   14   33   C2   C3   HC     90.001
  11   14   34   C2   C3   HC    179.974
  11   14   35   C2   C3   HC     90.004
  33   14   34   HC   C3   HC     90.000
  33   14   35   HC   C3   HC    179.974
  34   14   35   HC   C3   HC     89.995
  12   15   18   C3   C3   C2    108.001
  12   15   39   C3   C3   HC    168.001
  12   15   40   C3   C3   HC     84.000
  18   15   39   C2   C3   HC     83.998
  18   15   40   C2   C3   HC    167.998
  39   15   40   HC   C3   HC     84.000
  12   16   17   C3   C2   C2    108.001
  12   16   19   C3   C2   C3    126.000
  17   16   19   C2   C2   C3    125.998
  16   17   18   C2   C2   C2    108.000
  16   17   20   C2   C2   C3    126.002
  18   17   20   C2   C2   C3    125.998
   3   18   15   O2   C2   C3    126.002
   3   18   17   O2   C2   C2    125.998
  15   18   17   C3   C2   C2    108.000
  16   19   41   C2   C3   HC     89.999
  16   19   42   C2   C3   HC    179.974
  16   19   43   C2   C3   HC     90.004
  41   19   42   HC   C3   HC     90.000
  41   19   43   HC   C3   HC    179.974
  42   19   43   HC   C3   HC     89.997
  17   20   21   C2   C3   C2    120.003
  17   20   44   C2   C3   HC     79.998
  17   20   45   C2   C3   HC    159.998
  21   20   44   C2   C3   HC    159.999
  21   20   45   C2   C3   HC     79.999
  44   20   45   HC   C3   HC     80.000
  20   21   22   C3   C2   C2    120.000
  20   21   46   C3   C2   HC    119.998
  22   21   46   C2   C2   HC    120.002
  21   22   47   C2   C2   HC    120.002
  21   22   48   C2   C2   HC    119.997
  47   22   48   HC   C2   HC    120.001


TORSION ANGLES
  12    1   10    2      0.026
  12    1   10    6    179.974
  10    1   12   15      0.026
  10    1   12   16    179.974
  10    1   12   32      0.026
   6    4    5    6      0.026
   6    4    5    9    179.974
   6    4    5   23    179.974
   7    4    5    6    179.974
   7    4    5    9      0.026
   7    4    5   23      0.026
   8    4    5    6      0.026
   8    4    5    9    179.974
   8    4    5   23    179.974
   5    4    6    5      0.026
   5    4    6   10    179.974
   5    4    6   24    179.974
   7    4    6    5      0.026
   7    4    6   10    179.974
   7    4    6   24    179.974
   8    4    6    5    179.974
   8    4    6   10      0.026
   8    4    6   24      0.026
   5    4    7   28    179.974
   5    4    7   29    180.000
   5    4    7   30      0.026
   6    4    7   28    179.974
   6    4    7   29    180.000
   6    4    7   30      0.026
   8    4    7   28      0.026
   8    4    7   29    180.000
   8    4    7   30    179.974
   5    4    8   25      0.026
   5    4    8   26    179.974
   5    4    8   27    179.974
   6    4    8   25      0.026
   6    4    8   26    179.974
   6    4    8   27    179.974
   7    4    8   25    179.974
   7    4    8   26      0.026
   7    4    8   27      0.026
   4    5    6    4      0.026
   4    5    6   10    179.974
   4    5    6   24      0.026
   9    5    6    4    179.974
   9    5    6   10      0.026
   9    5    6   24    179.974
  23    5    6    4      0.026
  23    5    6   10    179.974
  23    5    6   24      0.026
   4    5    9   11      0.026
   4    5    9   31    179.974
   6    5    9   11    179.974
   6    5    9   31      0.026
  23    5    9   11      0.026
  23    5    9   31    179.974
   4    6   10    1    179.974
   4    6   10    2      0.026
   5    6   10    1      0.026
   5    6   10    2    179.974
  24    6   10    1    179.974
  24    6   10    2      0.026
   5    9   11   13    179.974
   5    9   11   14      0.026
  31    9   11   13      0.026
  31    9   11   14    179.974
   9   11   13   36    179.974
   9   11   13   37    179.974
   9   11   13   38      0.026
  14   11   13   36      0.026
  14   11   13   37      0.026
  14   11   13   38    179.974
   9   11   14   33      0.026
   9   11   14   34    179.974
   9   11   14   35    179.974
  13   11   14   33    179.974
  13   11   14   34      0.026
  13   11   14   35      0.026
   1   12   15   18    179.974
   1   12   15   39      0.026
   1   12   15   40      0.026
  16   12   15   18      0.026
  16   12   15   39    179.974
  16   12   15   40    179.974
  32   12   15   18    179.974
  32   12   15   39      0.026
  32   12   15   40      0.026
   1   12   16   17    179.974
   1   12   16   19      0.026
  15   12   16   17      0.026
  15   12   16   19    179.974
  32   12   16   17      0.026
  32   12   16   19    179.974
  12   15   18    3    179.974
  12   15   18   17      0.026
  39   15   18    3      0.026
  39   15   18   17    179.974
  40   15   18    3      0.026
  40   15   18   17    179.974
  12   16   17   18      0.026
  12   16   17   20    179.974
  19   16   17   18    179.974
  19   16   17   20      0.026
  12   16   19   41      0.026
  12   16   19   42      0.026
  12   16   19   43    179.974
  17   16   19   41    179.974
  17   16   19   42    179.974
  17   16   19   43      0.026
  16   17   18    3    179.974
  16   17   18   15      0.026
  20   17   18    3      0.026
  20   17   18   15    179.974
  16   17   20   21    179.974
  16   17   20   44      0.026
  16   17   20   45      0.026
  18   17   20   21      0.026
  18   17   20   44    179.974
  18   17   20   45    179.974
  17   20   21   22    179.974
  17   20   21   46      0.026
  44   20   21   22      0.026
  44   20   21   46    179.974
  45   20   21   22      0.026
  45   20   21   46    179.974
  20   21   22   47      0.026
  20   21   22   48    179.974
  46   21   22   47    179.974
  46   21   22   48      0.026


CHIRAL ATOMS
  46   21   22   48      0.026
  46   21   22   48      0.026
  46   21   22   48      0.026