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2-(hydroxymethyl)-6-octylsulfanyl-tetrahydropyran-3,4,5-triol
2-(hydroxymethyl)-6-octylsulfanyl-tetrahydropyran-3,4,5-triol ID: AN-35640
CAS:85618-21-9
Supplier:AN PharmaTech Co Ltd

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SMILES:S(C1OC(C(O)C(O)C1O)CO)CCCCCCCC	363418
FORMULA: C14H28O5S
MASS: 308.4341
EXACT MASS: 308.1657450
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.4641     3.0000     0.0000 
   O   4    4.0000     2.6458     2.0000     0.0000 
   O   5    2.0000     2.6457     2.0000     3.4641     0.0000 
   O   6    3.6055     2.0000     4.3589     3.0000     4.5826     0.0000 
   C   7    2.6457     2.0000     1.0000     1.7321     1.7320     3.4641 
   C   8    2.9999     1.7320     1.7320     1.0001     2.6457     2.6458 
   C   9    1.7320     1.7320     1.7320     2.6458     1.0000     3.6056 
   C  10    2.6457     1.0000     2.6457     1.7321     2.9999     1.7321 
   C  11    1.0000     1.0000     2.6457     3.0000     1.7320     3.0000 
   C  12    3.4641     1.7321     3.4641     2.0000     4.0000     1.0000 
   C  13    1.0000     2.0000     4.3589     4.5826     3.0000     3.4641 
   C  14    1.7321     3.0000     5.1962     5.5678     3.6056     4.3590 
   C  15    2.6458     3.6056     6.0828     6.2450     4.5826     4.5826 
   C  16    3.4641     4.5826     6.9282     7.2111     5.2915     5.5678 
   C  17    4.3589     5.2915     7.8102     7.9373     6.2450     6.0000 
   C  18    5.1962     6.2450     8.6602     8.8882     7.0000     7.0000 
   C  19    6.0828     7.0000     9.5394     9.6437     7.9373     7.5499 
   C  20    6.9282     7.9372    10.3923    10.5830     8.7178     8.5440 
   H  21    2.6215     2.5343     0.9341     2.5045     1.0828     4.2217 
   H  22    3.5032     2.5045     1.0828     0.9341     2.6215     3.4601 
   H  23    2.5045     2.5045     1.0828     2.6216     0.9341     4.2394 
   H  24    2.6215     0.9341     3.4601     2.5045     3.5032     1.0829 
   H  25    0.9341     0.9341     3.4601     3.5032     2.5045     2.6782 
   H  26    4.0760     2.3451     3.8917     2.1943     4.5875     1.0812 
   H  27    3.7220     2.0295     3.1022     1.4332     3.9399     1.5967 
   H  28    1.5967     2.1943     4.8281     4.8385     3.5889     3.3039 
   H  29    1.0812     1.4332     4.0506     4.0631     2.9560     2.8556 
   H  30    1.4156     2.9561     4.8211     5.3984     3.1102     4.5430 
   H  31    2.1829     3.5888     5.6148     6.1177     3.8982     4.9779 
   H  32    3.1512     3.8981     6.5338     6.5415     5.1245     4.6148 
   H  33    2.4059     3.1102     5.7469     5.7557     4.3997     3.9716 
   H  34    4.0130     3.3533     0.6201     1.7732     2.6200     4.4726 
   H  35    4.3433     2.8292     2.6200     0.6200     4.0130     2.7431 
   H  36    3.1022     4.3997     6.5469     6.9830     4.8263     5.5909 
   H  37    3.8918     5.1245     7.3422     7.7335     5.6193     6.1775 
   H  38    1.7733     2.8292     2.6200     4.0131     0.6201     4.8213 
   H  39    4.8281     5.6192     8.2505     8.2566     6.7558     6.1381 
   H  40    4.0506     4.8262     7.4596     7.4664     5.9981     5.4215 
   H  41    4.8211     5.9981     8.2754     8.6245     6.5508     6.9194 
   H  42    5.6149     6.7558     9.0713     9.3908     7.3456     7.5856 
   H  43    4.2100     2.6200     4.8708     3.3533     5.1927     0.6200 
   H  44    6.5339     7.3455     9.9726     9.9776     8.4274     7.7497 
   H  45    5.7469     6.5507     9.1796     9.1851     7.6548     7.0009 
   H  46    6.6400     7.7565    10.0966    10.3966     8.3631     8.5036 
   H  47    7.4716     8.5255    10.9336    11.1707     9.2231     9.1611 
   H  48    7.2581     8.1612    10.7157    10.8018     9.1009     8.6289 

              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    2.6458     1.7321     3.0000     1.0001     2.6458     0.0000 
   C  13    3.4641     3.6055     2.6457     2.9999     1.7320     3.6055 
   C  14    4.3589     4.5826     3.4641     4.0000     2.6458     4.5826 
   C  15    5.1962     5.2915     4.3589     4.5826     3.4641     5.0001 
   C  16    6.0828     6.2450     5.1962     5.5677     4.3589     6.0000 
   C  17    6.9282     7.0000     6.0828     6.2450     5.1962     6.5575 
   C  18    7.8102     7.9372     6.9282     7.2111     6.0828     7.5499 
   C  19    8.6602     8.7178     7.8102     7.9372     6.9282     8.1854 
   C  20    9.5394     9.6436     8.6602     8.8881     7.8102     9.1651 
   H  21    0.8500     1.8500     0.9341     2.5045     1.9294     3.4601 
   H  22    0.9341     0.8500     1.9293     1.8500     2.5342     2.5045 
   H  23    0.9341     1.9293     0.8500     2.5342     1.8500     3.5032 
   H  24    2.5045     1.8500     2.5342     0.8500     1.9293     0.9341 
   H  25    2.5045     2.5342     1.8500     1.9293     0.8500     2.6216 
   H  26    3.1512     2.1829     3.5888     1.5968     3.2656     0.6199 
   H  27    2.4059     1.4156     2.9561     1.0813     2.8113     0.6200 
   H  28    3.8917     3.8981     3.1512     3.1671     2.1829     3.6167 
   H  29    3.1021     3.1102     2.4059     2.4267     1.4155     2.9899 
   H  30    4.0507     4.3997     3.1022     3.9399     2.4059     4.6339 
   H  31    4.8281     5.1245     3.8917     4.5875     3.1512     5.1957 
   H  32    5.6148     5.6192     4.8281     4.8384     3.8917     5.1440 
   H  33    4.8210     4.8262     4.0506     4.0630     3.1021     4.4225 
   H  34    1.4158     1.8397     2.2901     2.8292     3.1408     3.5191 
   H  35    2.2901     1.4158     3.1408     1.8397     3.3533     1.7732 
   H  36    5.7469     5.9981     4.8211     5.3983     4.0507     5.9239 
   H  37    6.5339     6.7558     5.6149     6.1177     4.8282     6.5861 
   H  38    2.2901     3.1408     1.4158     3.3533     1.8397     4.3434 
   H  39    7.3421     7.3455     6.5338     6.5415     5.6148     6.7706 
   H  40    6.5469     6.5507     5.7469     5.7556     4.8210     6.0148 
   H  41    7.4597     7.6549     6.5470     6.9830     5.7470     7.3968 
   H  42    8.2506     8.4274     7.3422     7.7335     6.5339     8.1091 
   H  43    4.0130     3.1408     4.2100     2.2901     3.6200     1.4158 
   H  44    9.0712     9.0740     8.2506     8.2566     7.3421     8.4394 
   H  45    8.2753     8.2783     7.4596     7.4663     6.5469     7.6679 
   H  46    9.2744     9.4387     8.3675     8.7271     7.5557     9.0685 
   H  47   10.0958    10.2247     9.2024     9.4828     8.3705     9.7747 
   H  48    9.8363     9.8832     8.9863     9.0887     8.1043     9.3022 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7321     1.0000     0.0000 
   C  16    2.6458     1.7320     1.0000     0.0000 
   C  17    3.4641     2.6457     1.7320     1.0000     0.0000 
   C  18    4.3589     3.4641     2.6457     1.7320     1.0000     0.0000 
   C  19    5.1962     4.3589     3.4641     2.6457     1.7320     1.0000 
   C  20    6.0828     5.1961     4.3589     3.4641     2.6457     1.7320 
   H  21    3.5669     4.3443     5.2652     6.0723     6.9802     7.8021 
   H  22    4.2394     5.1790     5.9601     6.8828     7.6858     8.5978 
   H  23    3.4601     4.2217     5.1500     5.9475     6.8609     7.6761 
   H  24    2.6781     3.6500     4.0771     5.0766     5.6632     6.6500 
   H  25    1.0828     2.0791     2.7609     3.7111     4.4802     5.4058 
   H  26    4.1712     5.1331     5.4894     6.4872     6.9905     7.9886 
   H  27    4.0023     4.9969     5.4894     6.4872     7.0886     8.0746 
   H  28    0.6200     1.0813     1.4156     2.4059     3.1022     4.0507 
   H  29    0.6199     1.5968     2.1829     3.1512     3.8917     4.8281 
   H  30    1.0813     0.6200     1.5967     2.1829     3.1512     3.8917 
   H  31    1.5968     0.6199     1.0812     1.4155     2.4059     3.1021 
   H  32    2.1829     1.5967     0.6200     1.0813     1.4156     2.4059 
   H  33    1.4155     1.0812     0.6200     1.5968     2.1829     3.1512 
   H  34    4.8708     5.7415     6.6019     7.4716     8.3334     9.2024 
   H  35    4.8212     5.8193     6.4222     7.4071     8.0774     9.0479 
   H  36    2.4059     1.4155     1.0812     0.6200     1.5967     2.1829 
   H  37    3.1513     2.1829     1.5968     0.6200     1.0812     1.4155 
   H  38    2.7431     3.2069     4.2029     4.8399     5.8142     6.5241 
   H  39    3.8917     3.1512     2.1828     1.5967     0.6200     1.0813 
   H  40    3.1021     2.4059     1.4155     1.0812     0.6200     1.5968 
   H  41    4.0507     3.1022     2.4059     1.4156     1.0813     0.6200 
   H  42    4.8282     3.8917     3.1512     2.1829     1.5968     0.6200 
   H  43    4.0130     4.8708     5.0105     5.9770     6.3328     7.3297 
   H  44    5.6148     4.8281     3.8917     3.1512     2.1829     1.5967 
   H  45    4.8210     4.0506     3.1021     2.4059     1.4155     1.0812 
   H  46    5.8449     4.9155     4.1517     3.1995     2.5121     1.5200 
   H  47    6.6487     5.7415     4.9340     4.0130     3.2380     2.2901 
   H  48    6.3723     5.5322     4.6402     3.8121     2.9083     2.1114 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    8.7019     9.5327     0.0000 
   H  22    9.4139    10.3185     1.6039     0.0000 
   H  23    8.5804     9.4060     0.1500     1.7320     0.0000 
   H  24    7.3159     8.2868     3.2043     2.7000     3.2078     0.0000 
   H  25    6.2066     7.1184     2.7780     3.2078     2.7000     1.7320 
   H  26    8.5792     9.5682     3.9866     2.8672     4.0417     1.4963 
   H  27    8.7386     9.7115     3.2524     2.0703     3.3197     1.4255 
   H  28    4.8211     5.7469     4.0835     4.5998     3.9866     2.6856 
   H  29    5.6148     6.5338     3.3396     3.8030     3.2524     2.0602 
   H  30    4.8281     5.6148     3.9336     4.9183     3.8020     3.7196 
   H  31    4.0506     4.8210     4.7303     5.6803     4.5990     4.2643 
   H  32    3.1022     4.0507     5.7494     6.3316     5.6412     4.2477 
   H  33    3.8917     4.8281     4.9772     5.5346     4.8731     3.5091 
   H  34   10.0650    10.9336     1.5505     1.0148     1.7000     3.6748 
   H  35    9.7593    10.7175     3.0937     1.5505     3.2037     2.4759 
   H  36    3.1512     3.8917     5.6650     6.5847     5.5340     4.9905 
   H  37    2.4059     3.1021     6.4620     7.3619     6.3311     5.6582 
   H  38    7.4796     8.2282     1.7000     3.2037     1.5505     3.7403 
   H  39    1.4156     2.4059     7.4455     8.0634     7.3317     5.9053 
   H  40    2.1829     3.1512     6.6627     7.2664     6.5511     5.1364 
   H  41    1.5967     2.1828     7.3968     8.2782     7.2660     6.4788 
   H  42    1.0812     1.4155     8.1937     9.0624     8.0630     7.2004 
   H  43    7.8169     8.8161     4.7938     3.9197     4.8191     1.7000 
   H  44    0.6200     1.0812     9.1552     9.7954     9.0380     7.5963 
   H  45    0.6200     1.5968     8.3672     8.9983     8.2514     6.8155 
   H  46    1.1766     0.6200     9.2182    10.0821     9.0871     8.1699 
   H  47    1.6200     0.6201    10.0633    10.8878     9.9340     8.8921 
   H  48    1.1766     0.6200     9.8761    10.5860     9.7539     8.4477 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.2177     0.0000 
   H  27    2.9608     0.7971     0.0000 
   H  28    1.3954     4.1346     4.0851     0.0000 
   H  29    0.5995     3.5518     3.4019     0.7971     0.0000 
   H  30    2.0252     5.2159     4.9852     1.4515     1.6888     0.0000 
   H  31    2.6589     5.7503     5.5989     1.6888     2.2063     0.7971 
   H  32    3.1269     5.5866     5.6730     1.7320     2.5291     2.2063 
   H  33    2.3300     4.8958     4.9303     0.9350     1.7320     1.6888 
   H  34    3.9197     3.8653     3.0690     5.3074     4.5177     5.3920 
   H  35    3.7403     1.7992     1.1541     5.0066     4.2619     5.7093 
   H  36    3.4887     6.4467     6.3708     2.3121     2.9752     1.7320 
   H  37    4.2309     7.0839     7.0600     2.9753     3.6918     2.5292 
   H  38    2.4759     4.9496     4.3562     3.3572     2.8258     2.6630 
   H  39    4.8588     7.1641     7.3266     3.4641     4.2611     3.6917 
   H  40    4.0618     6.4283     6.5606     2.6670     3.4641     2.9752 
   H  41    5.1226     7.8686     7.8944     3.8190     4.5664     3.4641 
   H  42    5.8933     8.5613     8.6220     4.5664     5.3283     4.2612 
   H  43    3.2787     1.2046     1.9203     3.7988     3.4161     5.0943 
   H  44    6.5908     8.8000     9.0097     5.1962     5.9932     5.3282 
   H  45    5.7937     8.0421     8.2326     4.3990     5.1961     4.5664 
   H  46    6.9047     9.5017     9.5946     5.5630     6.3338     5.2851 
   H  47    7.6948    10.1826    10.3173     6.3323     7.1147     6.1338 
   H  48    7.3783     9.6741     9.8660     5.9896     6.7848     5.9907 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6888     0.0000 
   H  33    1.4514     0.7971     0.0000 
   H  34    6.1817     7.0292     6.2361     0.0000 
   H  35    6.3937     6.6668     5.8977     2.3715     0.0000 
   H  36    0.9350     1.4515     1.6888     7.1101     7.2260     0.0000 
   H  37    1.7321     1.6889     2.2064     7.9028     7.9536     0.7971 
   H  38    3.4289     4.7740     4.0920     3.2401     4.5380     4.3417 
   H  39    2.9752     1.7320     2.5291     8.7550     8.3563     2.2063 
   H  40    2.3120     0.9350     1.7320     7.9604     7.5764     1.6888 
   H  41    2.6671     2.3122     2.9753     8.8337     8.8224     1.7321 
   H  42    3.4641     2.9753     3.6918     9.6278     9.5729     2.5292 
   H  43    5.4857     4.9811     4.3919     4.9340     3.0000     6.0474 
   H  44    4.5664     3.4641     4.2612    10.4829    10.0602     3.6918 
   H  45    3.8189     2.6670     3.4641     9.6875     9.2748     2.9752 
   H  46    4.4881     3.9245     4.6702    10.6530    10.5650     3.5532 
   H  47    5.3371     4.6496     5.4201    11.4830    11.3152     4.4027 
   H  48    5.2068     4.2641     5.0576    11.2415    10.9031     4.2935 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.1263     0.0000 
   H  39    1.6888     6.3492     0.0000 
   H  40    1.4515     5.6128     0.7971     0.0000 
   H  41    0.9350     6.0507     1.4516     1.6889     0.0000 
   H  42    1.7320     6.8410     1.6889     2.2064     0.7971     0.0000 
   H  43    6.5935     5.4400     6.4180     5.7366     7.2932     7.9281 
   H  44    2.9752     7.9895     1.7321     2.5292     2.2063     1.6888 
   H  45    2.3120     7.2293     0.9350     1.7320     1.6888     1.4515 
   H  46    2.7562     7.8515     2.4200     3.0828     1.8216     1.0254 
   H  47    3.6062     8.7178     3.0232     3.7600     2.6726     1.8777 
   H  48    3.5239     8.6331     2.5475     3.3355     2.6420     1.9300 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    7.9733     0.0000 
   H  45    7.2476     0.7971     0.0000 
   H  46    8.8148     1.5200     1.7880     0.0000 
   H  47    9.4358     1.6309     2.2129     0.8768     0.0000 
   H  48    8.8609     0.8923     1.6343     1.2399     0.8769     0.0000 




ATOMIC CHARGES
   S   1   -0.1271153535
   O   2   -0.3552893410
   O   3   -0.3864585983
   O   4   -0.3864898252
   O   5   -0.3856997194
   O   6   -0.3923669200
   C   7    0.1125523936
   C   8    0.1117852894
   C   9    0.1188456682
   C  10    0.1114610425
   C  11    0.1330052507
   C  12    0.0729610647
   C  13   -0.0038430721
   C  14   -0.0439186701
   C  15   -0.0523154680
   C  16   -0.0530324445
   C  17   -0.0530650605
   C  18   -0.0533058779
   C  19   -0.0559109602
   C  20   -0.0652762791
   H  21    0.0647018239
   H  22    0.0646713505
   H  23    0.0654749479
   H  24    0.0646139106
   H  25    0.0739610792
   H  26    0.0583694536
   H  27    0.0583694536
   H  28    0.0377070080
   H  29    0.0377070080
   H  30    0.0273119415
   H  31    0.0273119415
   H  32    0.0265528114
   H  33    0.0265528114
   H  34    0.2100040734
   H  35    0.2100035401
   H  36    0.0265287582
   H  37    0.0265287582
   H  38    0.2100395716
   H  39    0.0265283471
   H  40    0.0265283471
   H  41    0.0265200490
   H  42    0.0265200490
   H  43    0.2095080268
   H  44    0.0262646413
   H  45    0.0262646413
   H  46    0.0229775121
   H  47    0.0229775121
   H  48    0.0229775121


BOND ANGLES
  11    1   13   C3   S3   C3    120.001
  10    2   11   C3   O3   C3    119.999
   7    3   34   C3   O3   HO    119.997
   8    4   35   C3   O3   HO    120.000
   9    5   38   C3   O3   HO    120.002
  12    6   43   C3   O3   HO    120.002
   3    7    8   O3   C3   C3    120.001
   3    7    9   O3   C3   C3    120.001
   3    7   21   O3   C3   HC     59.999
   8    7    9   C3   C3   C3    119.999
   8    7   21   C3   C3   HC    179.974
   9    7   21   C3   C3   HC     60.001
   4    8    7   O3   C3   C3    120.001
   4    8   10   O3   C3   C3    119.998
   4    8   22   O3   C3   HC     60.002
   7    8   10   C3   C3   C3    120.001
   7    8   22   C3   C3   HC     59.999
  10    8   22   C3   C3   HC    179.974
   5    9    7   O3   C3   C3    119.999
   5    9   11   O3   C3   C3    120.001
   5    9   23   O3   C3   HC     59.999
   7    9   11   C3   C3   C3    120.001
   7    9   23   C3   C3   HC     59.999
  11    9   23   C3   C3   HC    179.974
   2   10    8   O3   C3   C3    120.001
   2   10   12   O3   C3   C3    120.001
   2   10   24   O3   C3   HC     59.999
   8   10   12   C3   C3   C3    119.998
   8   10   24   C3   C3   HC    179.974
  12   10   24   C3   C3   HC     60.002
   1   11    2   S3   C3   O3    119.999
   1   11    9   S3   C3   C3    120.001
   1   11   25   S3   C3   HC     59.999
   2   11    9   O3   C3   C3    120.001
   2   11   25   O3   C3   HC     59.999
   9   11   25   C3   C3   HC    179.974
   6   12   10   O3   C3   C3    119.998
   6   12   26   O3   C3   HC     79.995
   6   12   27   O3   C3   HC    160.004
  10   12   26   C3   C3   HC    160.007
  10   12   27   C3   C3   HC     79.998
  26   12   27   HC   C3   HC     80.009
   1   13   14   S3   C3   C3    119.998
   1   13   28   S3   C3   HC    160.004
   1   13   29   S3   C3   HC     79.995
  14   13   28   C3   C3   HC     79.998
  14   13   29   C3   C3   HC    160.007
  28   13   29   HC   C3   HC     80.009
  13   14   15   C3   C3   C3    119.998
  13   14   30   C3   C3   HC     79.998
  13   14   31   C3   C3   HC    160.007
  15   14   30   C3   C3   HC    160.004
  15   14   31   C3   C3   HC     79.995
  30   14   31   HC   C3   HC     80.009
  14   15   16   C3   C3   C3    120.001
  14   15   32   C3   C3   HC    159.996
  14   15   33   C3   C3   HC     79.997
  16   15   32   C3   C3   HC     80.004
  16   15   33   C3   C3   HC    160.002
  32   15   33   HC   C3   HC     79.999
  15   16   17   C3   C3   C3    120.001
  15   16   36   C3   C3   HC     79.995
  15   16   37   C3   C3   HC    160.002
  17   16   36   C3   C3   HC    160.004
  17   16   37   C3   C3   HC     79.997
  36   16   37   HC   C3   HC     80.007
  16   17   18   C3   C3   C3    120.001
  16   17   39   C3   C3   HC    159.996
  16   17   40   C3   C3   HC     79.997
  18   17   39   C3   C3   HC     80.004
  18   17   40   C3   C3   HC    160.002
  39   17   40   HC   C3   HC     79.999
  17   18   19   C3   C3   C3    120.001
  17   18   41   C3   C3   HC     80.004
  17   18   42   C3   C3   HC    160.002
  19   18   41   C3   C3   HC    159.996
  19   18   42   C3   C3   HC     79.997
  41   18   42   HC   C3   HC     79.999
  18   19   20   C3   C3   C3    120.001
  18   19   44   C3   C3   HC    160.004
  18   19   45   C3   C3   HC     79.997
  20   19   44   C3   C3   HC     79.995
  20   19   45   C3   C3   HC    160.002
  44   19   45   HC   C3   HC     80.007
  19   20   46   C3   C3   HC     90.001
  19   20   47   C3   C3   HC    179.974
  19   20   48   C3   C3   HC     89.999
  46   20   47   HC   C3   HC     89.995
  46   20   48   HC   C3   HC    179.974
  47   20   48   HC   C3   HC     90.005


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


CHIRAL ATOMS
  45   19   20   48      0.026
  45   19   20   48      0.026
  45   19   20   48      0.026
  45   19   20   48      0.026
  45   19   20   48      0.026