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(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine hydrochloride
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine hydrochloride ID: AN-15600
CAS:78246-49-8
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.Fc1ccc([C@H]2[C@@H](CNCC2)COc2cc3OCOc3cc2)cc1	62878
FORMULA: C19H21ClFNO3
MASS: 365.8263
EXACT MASS: 365.1193994
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    3.4330     0.0000 
   O   3    7.0020     5.1962     0.0000 
   O   4    7.7857     7.5006     3.5497     0.0000 
   O   5    6.4274     6.7077     3.9773     1.6094     0.0000 
   N   6    8.8181     6.0000     3.0000     6.3721     6.9750     0.0000 
   C   7    6.9114     4.0000     2.6458     6.1500     6.2794     2.0000 
   C   8    7.1545     4.5826     1.7321     5.2800     5.5765     1.7320 
   C   9    7.7036     4.5826     3.4641     7.0111     7.2370     1.7320 
   C  10    8.1352     5.5678     2.0000     5.4101     5.9755     1.0000 
   C  11    8.6221     5.5678     3.6055     7.1096     7.5488     1.0000 
   C  12    6.5276     4.3589     1.0000     4.4208     4.5992     2.6458 
   C  13    5.9810     3.0000     3.0000     6.2794     6.1500     3.0000 
   C  14    5.9459     2.6457     4.0000     7.2370     7.0111     3.6055 
   C  15    5.2149     2.6457     2.6458     5.5765     5.2800     3.6055 
   C  16    5.1340     1.7320     4.5826     7.5488     7.1096     4.5826 
   C  17    4.2661     1.7320     3.4641     5.9755     5.4101     4.5826 
   C  18    6.5918     5.2915     1.0000     2.6956     2.9792     4.0000 
   C  19    4.2168     1.0000     4.3589     6.9750     6.3721     5.0000 
   C  20    7.2712     6.2450     1.7320     1.8228     2.5576     4.5826 
   C  21    5.6085     4.5826     1.7320     2.9792     2.6956     4.5826 
   C  22    7.0918     6.5575     2.6458     0.9941     1.6117     5.5678 
   C  23    6.1885     6.0000     3.0000     1.6117     0.9941     6.0000 
   C  24    5.3739     5.0000     2.6457     2.5576     1.8228     5.5677 
   C  25    7.4215     7.5822     4.2473     0.9940     0.9940     7.1756 
   H  26    6.4494     3.7289     2.2146     5.6391     5.6931     2.3716 
   H  27    7.3696     5.0104     1.2347     4.7663     5.1898     1.8397 
   H  28    8.0728     4.8385     4.0761     7.6250     7.8553     2.0295 
   H  29    7.2761     4.0630     3.7221     7.2309     7.3232     2.3451 
   H  30    7.9390     5.5909     1.4332     4.7909     5.3893     1.5967 
   H  31    8.6749     6.1774     2.1943     5.3673     6.0927     1.0813 
   H  32    9.2418     6.1774     4.0024     7.4362     7.9756     1.0813 
   H  33    8.7714     5.5909     4.1713     7.6962     8.0823     1.5967 
   H  34    6.1089     3.7689     1.5968     4.8717     4.8800     2.8113 
   H  35    6.0271     4.1190     1.0812     4.0868     4.0967     3.2657 
   H  36    9.4170     6.6200     3.3533     6.5643     7.2892     0.6200 
   H  37    6.5035     3.1408     4.3434     7.6920     7.5463     3.4849 
   H  38    5.3925     3.1408     2.0699     4.9695     4.7408     3.4849 
   H  39    5.2653     1.8397     5.1928     8.1630     7.6941     5.0104 
   H  40    3.8087     1.8397     3.5191     5.6713     4.9727     5.0104 
   H  41    7.8697     6.7055     1.8396     1.9872     3.0271     4.4186 
   H  42    5.2192     3.9755     1.8397     3.5979     3.2152     4.4187 
   H  43    4.8027     4.7206     3.1407     3.0271     1.9872     5.9770 
   H  44    7.3836     7.8212     4.8019     1.6056     1.1149     7.7555 
   H  45    8.0291     8.1839     4.6260     1.1149     1.6056     7.4833 
   H  46    1.0000     4.1828     7.0386     7.3514     5.8938     9.1362 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    1.7321     1.0001     2.6458     1.7321     3.0000     0.0000 
   C  13    1.0000     1.7320     1.7320     2.6457     2.6457     2.0000 
   C  14    1.7320     2.6457     2.0000     3.4641     3.0000     3.0000 
   C  15    1.7320     2.0000     2.6457     3.0000     3.4641     1.7321 
   C  16    2.6457     3.4641     3.0000     4.3589     4.0000     3.6056 
   C  17    2.6457     3.0000     3.4641     4.0000     4.3589     2.6458 
   C  18    3.4641     2.6458     4.3589     3.0000     4.5826     1.7320 
   C  19    3.0000     3.6055     3.6055     4.5826     4.5826     3.4641 
   C  20    4.3589     3.4641     5.1961     3.6055     5.2915     2.6457 
   C  21    3.6055     3.0000     4.5826     3.6056     5.0000     2.0000 
   C  22    5.1962     4.3590     6.0828     4.5826     6.2450     3.4641 
   C  23    5.2915     4.5826     6.2450     5.0001     6.5575     3.6055 
   C  24    4.5826     4.0000     5.5677     4.5826     6.0000     2.9999 
   C  25    6.7446     5.9447     7.6576     6.1919     7.8510     5.0189 
   H  26    0.6200     0.8743     1.6199     1.8397     2.2900     1.2347 
   H  27    1.6200     0.6201     2.2901     0.8743     2.3716     0.8743 
   H  28    1.5968     2.3451     0.6200     2.5068     1.0812     3.2657 
   H  29    1.0813     2.0295     0.6200     2.5068     1.5967     2.8114 
   H  30    2.0296     1.0813     2.5068     0.6200     2.3451     1.4156 
   H  31    2.3451     1.5967     2.5068     0.6200     2.0295     2.1829 
   H  32    2.3451     2.5068     1.5967     2.0295     0.6200     3.4978 
   H  33    2.0296     2.5068     1.0813     2.3451     0.6200     3.4978 
   H  34    1.4155     1.0812     2.4059     2.0295     2.9560     0.6200 
   H  35    2.1829     1.5968     3.1512     2.3451     3.5888     0.6199 
   H  36    2.6200     2.2901     2.2901     1.4158     1.4158     3.1408 
   H  37    1.8397     2.8292     1.7733     3.5192     2.7431     3.3533 
   H  38    1.8397     1.7733     2.8292     2.7431     3.5192     1.2347 
   H  39    3.1408     4.0130     3.3533     4.8708     4.3433     4.2101 
   H  40    3.1408     3.3533     4.0130     4.3433     4.8708     2.8292 
   H  41    4.4726     3.5191     5.2330     3.4849     5.2100     2.8291 
   H  42    3.2070     2.7431     4.2029     3.4849     4.7206     1.7732 
   H  43    4.8212     4.3433     5.8193     5.0104     6.3328     3.3532 
   H  44    7.2449     6.4773     8.1762     6.7664     8.4071     5.5310 
   H  45    7.1874     6.3479     8.0741     6.5167     8.2075     5.4555 
   H  46    7.3129     7.4273     8.1723     8.3762     9.0434     6.6974 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     2.0000     0.0000 
   C  17    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  18    3.6055     4.5826     3.0000     5.0000     3.6056     0.0000 
   C  19    2.0000     1.7320     1.7320     1.0000     1.0000     4.5826 
   C  20    4.5826     5.5677     4.0000     6.0000     4.5826     1.0000 
   C  21    3.4641     4.3589     2.6458     4.5826     3.0000     1.0000 
   C  22    5.2915     6.2450     4.5826     6.5575     5.0001     1.7321 
   C  23    5.1962     6.0828     4.3590     6.2450     4.5826     2.0000 
   C  24    4.3589     5.1961     3.4641     5.2915     3.6055     1.7320 
   C  25    6.7446     7.6576     5.9447     7.8510     6.1919     3.3000 
   H  26    0.8743     1.8396     1.2347     2.6008     2.2146     2.9436 
   H  27    2.2901     3.2380     2.3716     4.0130     3.3533     2.2146 
   H  28    2.1829     2.1944     3.1512     3.1671     3.8917     4.9779 
   H  29    1.4156     1.4332     2.4059     2.4267     3.1022     4.5430 
   H  30    2.8114     3.7221     2.9561     4.5430     3.9400     2.4267 
   H  31    3.2657     4.0761     3.5889     4.9779     4.5875     3.1671 
   H  32    3.2657     3.5889     4.0761     4.5875     4.9779     4.9969 
   H  33    2.8114     2.9561     3.7221     3.9400     4.5430     5.1332 
   H  34    1.4332     2.4267     1.1267     2.9898     2.0784     2.1829 
   H  35    2.1944     3.1671     1.6279     3.6167     2.3875     1.4155 
   H  36    3.6200     4.2100     4.2100     5.1927     5.1927     4.3433 
   H  37    1.4158     0.6201     2.2901     1.4158     2.6200     5.0105 
   H  38    1.4158     2.2901     0.6201     2.6200     1.4158     2.3800 
   H  39    2.2901     1.4158     2.6200     0.6201     2.2901     5.6200 
   H  40    2.2901     2.6200     1.4158     2.2901     0.6201     3.4849 
   H  41    4.8212     5.8193     4.3433     6.3328     5.0104     1.4158 
   H  42    2.9436     3.7980     2.0699     3.9755     2.3801     1.4158 
   H  43    4.4726     5.2330     3.5191     5.2100     3.4849     2.2901 
   H  44    7.1874     8.0741     6.3479     8.2075     6.5167     3.8335 
   H  45    7.2449     8.1762     6.4773     8.4071     6.7664     3.7238 
   H  46    6.4407     6.5418     5.5833     5.8138     4.7094     6.4987 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5677     0.0000 
   C  21    4.0000     1.7320     0.0000 
   C  22    6.0000     1.0001     2.0000     0.0000 
   C  23    5.5678     1.7321     1.7321     1.0000     0.0000 
   C  24    4.5826     2.0000     1.0000     1.7321     1.0001     0.0000 
   C  25    7.1756     2.5962     3.3000     1.6094     1.6094     2.5962 
   H  26    2.7431     3.8787     3.0074     4.6696     4.7101     3.9755 
   H  27    4.0601     2.9435     2.7430     3.8787     4.2029     3.7288 
   H  28    3.8982     5.8077     5.1957     6.7004     6.8637     6.1774 
   H  29    3.1102     5.4395     4.6339     6.2748     6.3410     5.5909 
   H  30    4.6340     2.9898     3.1103     3.9717     4.4226     4.0631 
   H  31    5.1957     3.6166     3.8981     4.6148     5.1440     4.8384 
   H  32    5.1957     5.6350     5.4894     6.6109     6.9907     6.4872 
   H  33    4.6340     5.8749     5.4895     6.8165     7.0887     6.4872 
   H  34    2.8556     3.1512     2.1944     3.8918     3.8982     3.1671 
   H  35    3.3039     2.4059     1.4332     3.1022     3.1102     2.4267 
   H  36    5.6200     4.8212     5.0104     5.8194     6.3328     5.9770 
   H  37    2.2901     5.9770     4.8708     6.7056     6.6019     5.7415 
   H  38    2.2901     3.3799     2.0698     3.9755     3.7980     2.9435 
   H  39    1.4158     6.6200     5.1928     7.1726     6.8429     5.8809 
   H  40    1.4158     4.4186     2.7430     4.7206     4.2029     3.2069 
   H  41    5.9770     0.6200     2.2901     1.4158     2.2901     2.6200 
   H  42    3.3800     2.2900     0.6200     2.6200     2.2901     1.4157 
   H  43    4.4186     2.6200     1.4158     2.2901     1.4158     0.6200 
   H  44    7.4833     3.1879     3.7238     2.1908     1.9925     2.9161 
   H  45    7.7555     2.9161     3.8335     1.9925     2.1908     3.1879 
   H  46    4.8468     7.0654     5.4989     6.7536     5.7979     5.0920 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.1920     0.0000 
   H  27    5.4818     1.4158     0.0000 
   H  28    8.2771     2.2128     2.8867     0.0000 
   H  29    7.8153     1.6309     2.6368     0.7971     0.0000 
   H  30    5.5801     1.9445     0.5870     3.0557     2.9499     0.0000 
   H  31    6.2104     2.4530     1.3134     2.9499     3.0557     0.7970 
   H  32    8.2203     2.8867     2.7884     1.5278     2.1652     2.6463 
   H  33    8.4181     2.6367     2.9379     0.7847     1.5279     2.9532 
   H  34    5.3926     0.8135     1.2868     3.0114     2.4433     1.8728 
   H  35    4.5955     1.6022     1.4766     3.7662     3.2326     1.9785 
   H  36    7.4144     2.9788     2.2901     2.4959     2.9097     1.9202 
   H  37    8.1582     2.1302     3.4458     1.7992     1.1541     3.8679 
   H  38    5.3675     1.2347     2.0000     3.3947     2.7170     2.5834 
   H  39    8.4508     3.1644     4.5802     3.4185     2.7467     5.0943 
   H  40    5.8026     2.6458     3.6200     4.4691     3.6871     4.2030 
   H  41    2.8922     4.0538     2.9435     5.8293     5.5403     2.8665 
   H  42    3.8842     2.5910     2.6111     4.8032     4.1891     3.0671 
   H  43    2.8922     4.2029     4.1416     6.4155     5.7792     4.5254 
   H  44    0.6200     6.6774     6.0356     8.7962     8.3068     6.1588 
   H  45    0.6200     6.6538     5.8528     8.6912     8.2650     5.8984 
   H  46    6.8802     6.7993     7.5640     8.5926     7.7980     8.1107 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.1562     0.0000 
   H  33    2.6463     0.7970     0.0000 
   H  34    2.5702     3.5152     3.3739     0.0000 
   H  35    2.7656     4.1032     4.0619     0.7971     0.0000 
   H  36    1.2046     1.2046     1.9202     3.3700     3.7574     0.0000 
   H  37    4.1068     3.2887     2.5834     2.8284     3.6052     4.0601 
   H  38    3.2887     4.1068     3.8679     0.7185     1.0202     4.0601 
   H  39    5.4857     4.9034     4.2030     3.5974     4.2354     5.6083 
   H  40    4.9034     5.4857     5.0943     2.3361     2.4458     5.6083 
   H  41    3.3915     5.4932     5.8131     3.3946     2.7169     4.5826 
   H  42    3.8638     5.2490     5.1669     1.7992     1.1541     4.9003 
   H  43    5.3139     6.8491     6.7864     3.4185     2.7467     6.4201 
   H  44    6.8045     8.7917     8.9654     5.8699     5.0754     8.0091 
   H  45    6.4821     8.5446     8.7886     5.8664     5.0713     7.6792 
   H  46    8.8774     9.6580     9.2521     6.3531     6.1461     9.7155 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8060     0.0000 
   H  39    1.6200     3.2401     0.0000 
   H  40    3.2401     1.6200     2.8060     0.0000 
   H  41    6.1810     3.7288     6.9508     4.9003     0.0000 
   H  42    4.3319     1.5289     4.5826     2.1385     2.8059     0.0000 
   H  43    5.8080     3.0713     5.7745     3.0073     3.2400     1.6199 
   H  44    8.5943     5.7904     8.7965     6.0865     3.5073     4.2780 
   H  45    8.6606     5.8885     9.0117     6.3936     3.1007     4.4323 
   H  46    7.1283     5.6554     6.0199     4.1726     7.6799     5.2054 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    3.1007     0.0000 
   H  45    3.5073     0.8294     0.0000 
   H  46    4.4851     6.7715     7.4701     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   F   2   -0.2054881905
   O   3   -0.4915035022
   O   4   -0.4524796831
   O   5   -0.4525975577
   N   6   -0.3155614771
   C   7   -0.0076307235
   C   8    0.0125482538
   C   9   -0.0331984726
   C  10    0.0023736786
   C  11   -0.0035324621
   C  12    0.0940968566
   C  13   -0.0436486153
   C  14   -0.0555849873
   C  15   -0.0555849873
   C  16   -0.0261853090
   C  17   -0.0261853090
   C  18    0.1242187522
   C  19    0.1234200040
   C  20    0.0255732904
   C  21   -0.0162471604
   C  22    0.1696940107
   C  23    0.1664619991
   C  24   -0.0126887439
   C  25    0.2332305233
   H  26    0.0353354607
   H  27    0.0351791766
   H  28    0.0283397411
   H  29    0.0283397411
   H  30    0.0427951617
   H  31    0.0427951617
   H  32    0.0424162640
   H  33    0.0424162640
   H  34    0.0699733801
   H  35    0.0699733801
   H  36    0.1219469700
   H  37    0.0621236241
   H  38    0.0621236241
   H  39    0.0646193189
   H  40    0.0646193189
   H  41    0.0692056626
   H  42    0.0655173993
   H  43    0.0656376379
   H  44    0.1165712627
   H  45    0.1165712627
   H  46    0.1453996612


BOND ANGLES
  12    3   18   C3   O3  Car    119.999
  22    4   25  Car   O3   C3    108.101
  23    5   25  Car   O3   C3    108.101
  10    6   11   C3   N3   C3    119.999
  10    6   36   C3   N3   HC    120.001
  11    6   36   C3   N3   HC    120.001
   8    7    9   C3   C3   C3    119.999
   8    7   13   C3   C3  Car    120.001
   8    7   26   C3   C3   HC     60.002
   9    7   13   C3   C3  Car    120.001
   9    7   26   C3   C3   HC    179.974
  13    7   26  Car   C3   HC     59.998
   7    8   10   C3   C3   C3    120.001
   7    8   12   C3   C3   C3    120.001
   7    8   27   C3   C3   HC    179.974
  10    8   12   C3   C3   C3    119.998
  10    8   27   C3   C3   HC     60.003
  12    8   27   C3   C3   HC     59.995
   7    9   11   C3   C3   C3    120.001
   7    9   28   C3   C3   HC    160.002
   7    9   29   C3   C3   HC     80.004
  11    9   28   C3   C3   HC     79.997
  11    9   29   C3   C3   HC    159.996
  28    9   29   HC   C3   HC     79.999
   6   10    8   N3   C3   C3    120.001
   6   10   30   N3   C3   HC    159.993
   6   10   31   N3   C3   HC     80.004
   8   10   30   C3   C3   HC     80.006
   8   10   31   C3   C3   HC    159.996
  30   10   31   HC   C3   HC     79.990
   6   11    9   N3   C3   C3    120.001
   6   11   32   N3   C3   HC     80.004
   6   11   33   N3   C3   HC    159.993
   9   11   32   C3   C3   HC    159.996
   9   11   33   C3   C3   HC     80.006
  32   11   33   HC   C3   HC     79.990
   3   12    8   O3   C3   C3    120.001
   3   12   34   O3   C3   HC    160.009
   3   12   35   O3   C3   HC     80.000
   8   12   34   C3   C3   HC     79.990
   8   12   35   C3   C3   HC    159.999
  34   12   35   HC   C3   HC     80.009
   7   13   14   C3  Car  Car    120.001
   7   13   15   C3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  13   14   16  Car  Car  Car    120.001
  13   14   37  Car  Car   HC    120.002
  16   14   37  Car  Car   HC    119.997
  13   15   17  Car  Car  Car    120.001
  13   15   38  Car  Car   HC    120.002
  17   15   38  Car  Car   HC    119.997
  14   16   19  Car  Car  Car    120.001
  14   16   39  Car  Car   HC    119.997
  19   16   39  Car  Car   HC    120.002
  15   17   19  Car  Car  Car    120.001
  15   17   40  Car  Car   HC    119.997
  19   17   40  Car  Car   HC    120.002
   3   18   20   O3  Car  Car    119.999
   3   18   21   O3  Car  Car    120.001
  20   18   21  Car  Car  Car    120.001
   2   19   16    F  Car  Car    120.001
   2   19   17    F  Car  Car    120.001
  16   19   17  Car  Car  Car    119.999
  18   20   22  Car  Car  Car    120.001
  18   20   41  Car  Car   HC    120.001
  22   20   41  Car  Car   HC    119.998
  18   21   24  Car  Car  Car    120.001
  18   21   42  Car  Car   HC    120.002
  24   21   42  Car  Car   HC    119.998
   4   22   20   O3  Car  Car    132.152
   4   22   23   O3  Car  Car    107.850
  20   22   23  Car  Car  Car    119.998
   5   23   22   O3  Car  Car    107.850
   5   23   24   O3  Car  Car    132.152
  22   23   24  Car  Car  Car    119.998
  21   24   23  Car  Car  Car    120.001
  21   24   43  Car  Car   HC    120.001
  23   24   43  Car  Car   HC    119.998
   4   25    5   O3   C3   O3    108.098
   4   25   44   O3   C3   HC    167.931
   4   25   45   O3   C3   HC     83.971
   5   25   44   O3   C3   HC     83.971
   5   25   45   O3   C3   HC    167.931
  44   25   45   HC   C3   HC     83.959


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


CHIRAL ATOMS
  22   23   24   43    179.974
  22   23   24   43    179.974