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(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol ID: AN-7569
CAS:163217-09-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@@H]1C/C(=C\C=C/2\[C@@H]3[C@@]([C@H](CC3)[C@@H](CC#CC(O)(C)C)C)(CCC2)C)/C[C@@H](O)C1	6915835
FORMULA: C26H40O3
MASS: 400.5940
EXACT MASS: 400.2977451
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3   11.7883    13.2310     0.0000 
   C   4    6.0000     6.9282     6.3089     0.0000 
   C   5    6.3753     7.6942     5.5677     0.9941     0.0000 
   C   6    5.0000     6.0828     7.1644     1.0000     1.6117     0.0000 
   C   7    5.7088     7.4290     6.0839     1.6095     0.9940     1.6095 
   C   8    4.7896     6.4418     7.0394     1.6118     1.6095     0.9942 
   C   9    6.5574     7.0000     6.4469     1.0000     1.8228     1.7320 
   C  10    7.3633     8.6560     4.5826     1.7763     1.0000     2.5818 
   C  11    4.5826     5.1962     8.0384     1.7320     2.5576     1.0000 
   C  12    7.0000     7.8102     5.5022     1.0000     1.1743     2.0000 
   C  13    6.2450     6.2450     7.4060     1.7320     2.6956     2.0000 
   C  14    5.2915     5.2915     8.1472     2.0000     2.9792     1.7320 
   C  15    7.7891     9.3892     4.0000     2.6707     1.7320     3.3250 
   C  16    8.0212     8.9677     4.3589     2.0845     1.7320     3.0568 
   C  17    3.6055     4.3589     8.8962     2.6457     3.3393     1.7320 
   C  18    3.4641     3.4641     9.7689     3.4641     4.2537     2.6457 
   C  19    8.7889    10.3385     2.9999     3.5072     2.6458     4.2573 
   C  20    2.6457     2.6458    10.6282     4.3589     5.0699     3.4641 
   C  21    1.7320     3.0000    10.6863     4.5826     5.1351     3.6055 
   C  22    2.9999     1.7321    11.4998     5.1961     5.9705     4.3589 
   C  23    1.0000     2.6458    11.6071     5.5678     6.0810     4.5826 
   C  24    2.6457     1.0001    12.3601     6.0827     6.8012     5.1961 
   C  25    9.7887    11.2965     2.0000     4.4122     3.6056     5.2147 
   C  26    1.7320     1.7321    12.4101     6.2450     6.8500     5.2915 
   C  27   10.7884    12.2611     1.0000     5.3511     4.5825     6.1855 
   C  28   10.8168    12.5512     1.4142     5.7424     4.8715     6.4792 
   C  29   10.8525    12.0473     1.4142     5.1277     4.5020     6.0449 
   H  30    6.6798     8.3062     5.1149     1.8386     0.8500     2.2921 
   H  31    4.1557     5.4675     7.8749     1.8475     2.3142     0.8501 
   H  32    5.4610     7.4575     6.3548     2.1908     1.6056     1.9925 
   H  33    6.2407     8.0460     5.5518     1.9925     1.1148     2.1908 
   H  34    4.1864     5.8603     7.6587     1.9966     2.1908     1.1150 
   H  35    4.6301     6.6119     7.1609     2.1923     1.9925     1.6056 
   H  36    6.9905     7.5914     5.8275     1.0812     1.5646     2.0295 
   H  37    7.0886     7.3135     6.3941     1.5967     2.3102     2.3450 
   H  38    7.1570     8.2297     5.0104     1.3015     0.8744     2.2245 
   H  39    7.0274     8.1043     5.1329     1.1766     0.7681     2.0939 
   H  40    7.6200     8.3704     5.0371     1.6200     1.6203     2.6200 
   H  41    7.0274     7.5557     5.9137     1.1766     1.7137     2.0939 
   H  42    6.8637     6.7558     7.1632     2.0295     2.9037     2.5068 
   H  43    6.3409     5.9981     7.9202     2.3451     3.3147     2.5068 
   H  44    5.6192     5.2293     8.4721     2.5068     3.5000     2.3451 
   H  45    4.8263     4.6716     8.7332     2.5068     3.4520     2.0295 
   H  46    7.2041     8.9179     4.5875     2.4079     1.4156     2.9123 
   H  47    7.9054     9.7075     3.9399     3.1632     2.1828     3.7087 
   H  48    8.4789     9.5483     3.7437     2.6323     2.1115     3.5716 
   H  49    8.4628     9.2104     4.3318     2.4672     2.2901     3.4654 
   H  50    7.5866     8.3929     4.9753     1.5906     1.5201     2.5886 
   H  51    3.2069     4.4727     8.9261     2.8292     3.3657     1.8397 
   H  52    4.0130     3.5191     9.8126     3.5192     4.3939     2.8292 
   H  53    1.4155     3.4977    10.5537     4.6148     5.0572     3.6167 
   H  54    2.1828     3.4978    10.0679     3.9716     4.5152     2.9898 
   H  55    3.4977     2.1829    11.1279     4.8211     5.6513     4.0507 
   H  56    3.4977     1.4155    11.9228     5.6148     6.4339     4.8281 
   H  57    0.8743     2.6009    12.1842     6.1810     6.6754     5.1927 
   H  58    2.6008     0.8744    12.9036     6.6486     7.3375     5.7414 
   H  59    2.1114     1.5201    13.0278     6.8485     7.4658     5.9015 
   H  60    1.5200     2.1115    12.7774     6.6899     7.2400     5.7167 
   H  61    0.6201     4.0131    11.3415     5.7153     6.0087     4.7206 
   H  62    4.0130     0.6200    13.2633     6.9559     7.7725     6.1647 
   H  63   10.1987    11.9669     1.9038     5.2016     4.3053     5.9061 
   H  64   10.8807    12.7672     1.9038     6.0558     5.1410     6.7299 
   H  65   11.4352    13.1388     1.0697     6.2979     5.4494     7.0603 
   H  66   11.4690    12.6582     1.0698     5.7429     5.1218     6.6639 
   H  67   10.9381    11.9548     1.9038     5.0839     4.5628     6.0397 
   H  68   10.2365    11.4372     1.9038     4.5137     3.8823     5.4260 
   H  69   12.1016    13.6656     0.6199     6.7640     5.9770     7.5852 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    2.5962     2.5577     0.0000 
   C  10    1.7763     2.5788     2.2532     0.0000 
   C  11    2.5962     1.8228     2.0000     3.4782     0.0000 
   C  12    2.1426     2.4915     1.0000     1.2825     2.6457     0.0000 
   C  13    3.3000     2.9792     1.0000     3.2418     1.7320     2.0000 
   C  14    3.3000     2.6956     1.7320     3.7443     1.0000     2.6457 
   C  15    2.0844     3.0518     3.2470     1.0000     4.2882     2.2825 
   C  16    2.6707     3.3236     2.0895     1.0000     3.7900     1.1602 
   C  17    3.1210     2.1709     3.0000     4.3137     1.0000     3.6055 
   C  18    4.1097     3.1697     3.6055     5.2000     1.7320     4.3589 
   C  19    3.0842     4.0465     3.9113     1.7321     5.1910     2.9114 
   C  20    4.7843     3.7997     4.5826     6.0457     2.6457     5.2915 
   C  21    4.6627     3.6734     5.0000     6.1343     3.0000     5.5678 
   C  22    5.7480     4.7719     5.2915     6.9269     3.4641     6.0827 
   C  23    5.5444     4.5699     6.0000     7.0809     4.0000     6.5574 
   C  24    6.4838     5.4920     6.2450     7.7777     4.3589     7.0000 
   C  25    4.0841     5.0432     4.6961     2.6458     6.1240     3.7071 
   C  26    6.3945     5.4054     6.5574     7.8467     4.5826     7.2111 
   C  27    5.0839     6.0409     5.5504     3.6056     7.0753     4.5835 
   C  28    5.1931     6.1826     6.0914     3.9663     7.4239     5.0962 
   C  29    5.1696     6.0631     5.1487     3.5026     6.8559     4.2480 
   H  30    0.9710     1.9333     2.6528     0.9747     3.2838     1.8728 
   H  31    1.9706     1.0126     2.5327     3.3128     1.0164     2.8467 
   H  32    0.6200     1.1148     3.1879     2.2907     2.9160     2.7621 
   H  33    0.6199     1.6056     2.9160     1.5282     3.1878     2.2673 
   H  34    1.6057     0.6200     2.8394     3.1769     1.6048     2.9547 
   H  35    1.1150     0.6199     3.1606     2.8781     2.3524     3.0057 
   H  36    2.4829     2.6825     0.6199     1.7470     2.5068     0.4682 
   H  37    3.1597     3.1756     0.6199     2.5369     2.5068     1.2647 
   H  38    1.8499     2.4502     1.6409     0.6200     3.0335     0.6626 
   H  39    1.7544     2.3278     1.5679     0.6861     2.9083     0.6200 
   H  40    2.6144     3.0741     1.4158     1.3088     3.2380     0.6200 
   H  41    2.6215     2.7866     0.5572     1.8942     2.5121     0.6200 
   H  42    3.6388     3.4521     1.0813     3.2709     2.3451     1.9884 
   H  43    3.8923     3.5000     1.5968     3.8489     2.0295     2.5913 
   H  44    3.8923     3.3147     2.0296     4.1915     1.5967     3.0115 
   H  45    3.6388     2.9037     2.3451     4.2778     1.0813     3.2325 
   H  46    1.5257     2.5146     3.1407     1.0812     3.9027     2.2615 
   H  47    2.2919     3.2860     3.8166     1.5967     4.6971     2.8737 
   H  48    2.9528     3.7199     2.7083     1.1766     4.3577     1.7612 
   H  49    3.2563     3.8440     2.2202     1.6200     4.0955     1.4714 
   H  50    2.5131     3.0040     1.4716     1.1766     3.2415     0.5992 
   H  51    2.9651     1.9728     3.3533     4.3636     1.4158     3.8242 
   H  52    4.3849     3.5010     3.4849     5.2912     1.8397     4.3318 
   H  53    4.4789     3.5147     5.1441     6.0548     3.1671     5.6135 
   H  54    4.0556     3.0637     4.4225     5.5142     2.4267     4.9607 
   H  55    5.5240     4.5756     4.8263     6.5800     3.1022     5.6637 
   H  56    6.2711     5.3078     5.6193     7.3698     3.8917     6.4608 
   H  57    6.1094     5.1450     6.6200     7.6747     4.6200     7.1725 
   H  58    6.9731     5.9790     6.8428     8.3219     4.9340     7.5792 
   H  59    7.0145     6.0254     7.1346     8.4617     5.1725     7.8087 
   H  60    6.7201     5.7432     7.0589     8.2398     5.0676     7.6700 
   H  61    5.2841     4.4043     6.3470     6.9824     4.4187     6.7115 
   H  62    7.5847     6.6110     6.9386     8.7110     5.2330     7.7951 
   H  63    4.5880     5.5796     5.6073     3.4317     6.8625     4.6077 
   H  64    5.3544     6.3485     6.4820     4.2931     7.6977     5.4821 
   H  65    5.8015     6.7887     6.5983     4.5229     7.9941     5.6108 
   H  66    5.7803     6.6800     5.7394     4.1222     7.4695     4.8534 
   H  67    5.3172     6.1589     4.9848     3.5803     6.7907     4.1489 
   H  68    4.5612     5.4468     4.5656     2.8831     6.2436     3.6476 
   H  69    6.4215     7.3952     6.9595     5.0104     8.4853     5.9974 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    4.2280     4.6689     0.0000 
   C  16    3.0636     3.7927     1.7320     0.0000 
   C  17    2.6457     1.7320     5.0310     4.7289     0.0000 
   C  18    3.0000     2.0000     5.9703     5.5120     1.0000     0.0000 
   C  19    4.9112     5.4721     1.0001     2.0000     5.9808     6.8987 
   C  20    4.0000     3.0000     6.7503     6.4328     1.7320     1.0000 
   C  21    4.5826     3.6055     6.7199     6.6604     2.0000     1.7320 
   C  22    4.5826     3.6055     7.6746     7.2389     2.6457     1.7320 
   C  23    5.5678     4.5826     7.6210     7.6394     3.0000     2.6457 
   C  24    5.5678     4.5826     8.4748     8.1486     3.4641     2.6457 
   C  25    5.6889     6.3315     2.0001     2.6458     6.9446     7.8446 
   C  26    6.0000     5.0000     8.4506     8.3294     3.6055     3.0000 
   C  27    6.5273     7.2272     3.0000     3.4641     7.9174     8.8025 
   C  28    7.0880     7.6970     3.1623     4.0575     8.1926     9.1243 
   C  29    6.0805     6.8717     3.1624     3.0881     7.7622     8.5857 
   H  30    3.5450     3.8000     1.1190     1.9686     3.9569     4.9180 
   H  31    2.5932     2.0085     3.9417     3.8771     1.1587     2.1571 
   H  32    3.8335     3.7237     2.3888     3.2338     3.2670     4.2669 
   H  33    3.7237     3.8334     1.5659     2.5121     3.7405     4.7280 
   H  34    3.0651     2.5790     3.6718     3.8727     1.6829     2.6766 
   H  35    3.5979     3.2737     3.1660     3.7226     2.5111     3.5016 
   H  36    1.5967     2.3450     2.7463     1.4718     3.4977     4.1712 
   H  37    1.0812     2.0295     3.5336     2.1179     3.4977     4.0023 
   H  38    2.6355     3.1939     1.6200     0.8742     3.9315     4.7655 
   H  39    2.5558     3.0874     1.6800     1.0000     3.8024     4.6402 
   H  40    2.3715     3.1407     2.2410     0.7008     4.2100     4.9340 
   H  41    1.4955     2.2883     2.8924     1.5687     3.5086     4.1517 
   H  42    0.6200     1.5967     4.2709     2.9025     3.2657     3.5889 
   H  43    0.6200     1.0812     4.8394     3.6104     2.8113     2.9561 
   H  44    1.0813     0.6200     5.1477     4.1180     2.1828     2.1943 
   H  45    1.5967     0.6200     5.1705     4.3873     1.4156     1.4332 
   H  46    4.0759     4.3928     0.6199     2.0295     4.5732     5.5375 
   H  47    4.7828     5.1598     0.6200     2.3450     5.3676     6.3340 
   H  48    3.6834     4.4040     1.5201     0.6200     5.2741     6.0868 
   H  49    3.1134     3.9516     2.2901     0.6200     5.0690     5.7844 
   H  50    2.4438     3.1848     2.1115     0.6200     4.2046     4.9482 
   H  51    3.1408     2.2901     4.9821     4.8963     0.6201     1.4158 
   H  52    2.7431     1.7733     6.1257     5.4918     1.4158     0.6201 
   H  53    4.8385     3.8982     6.5603     6.6610     2.1944     2.1829 
   H  54    4.0630     3.1102     6.1057     6.0461     1.4332     1.4156 
   H  55    4.0630     3.1102     7.3749     6.8238     2.4059     1.4156 
   H  56    4.8385     3.8982     8.1530     7.6209     3.1512     2.1829 
   H  57    6.1810     5.1927     8.1912     8.2489     3.6200     3.2380 
   H  58    6.1810     5.1927     8.9911     8.7226     4.0130     3.2380 
   H  59    6.5443     5.5457     9.0703     8.9328     4.2048     3.5506 
   H  60    6.5443     5.5457     8.7949     8.7702     4.0751     3.5506 
   H  61    6.1257     5.2100     7.3503     7.6897     3.4849     3.5192 
   H  62    6.1257     5.2100     9.4887     8.9553     4.4726     3.5192 
   H  63    6.6071     7.1749     2.5816     3.6233     7.6105     8.5517 
   H  64    7.4819     8.0373     3.4095     4.4985     8.4187     9.3721 
   H  65    7.5892     8.2328     3.7556     4.5352     8.7800     9.7029 
   H  66    6.6579     7.4668     3.7556     3.6933     8.3797     9.1981 
   H  67    5.8723     6.7169     3.4095     3.0021     7.7296     8.5077 
   H  68    5.5123     6.2812     2.5815     2.4900     7.1450     7.9744 
   H  69    7.9310     8.6420     4.3434     4.8707     9.3158    10.2103 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.7082     0.0000 
   C  21    7.7083     1.0000     0.0000 
   C  22    8.6161     1.0000     1.7320     0.0000 
   C  23    8.6164     1.7320     1.0000     2.0000     0.0000 
   C  24    9.4372     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  25    1.0000     8.6755     8.6993     9.5694     9.6127    10.4067 
   C  26    9.4374     2.0000     1.7320     1.7320     1.0000     1.0000 
   C  27    2.0000     9.6494     9.6921    10.5313    10.6096    11.3813 
   C  28    2.2360     9.9125     9.8554    10.8348    10.7300    11.6360 
   C  29    2.2361     9.4848     9.6305    10.3163    10.5827    11.2104 
   H  30    2.1166     5.6621     5.6038     6.6022     6.5020     7.3799 
   H  31    4.9150     2.8218     2.8216     3.7779     3.7777     4.5368 
   H  32    3.3728     4.8350     4.5841     5.8232     5.4023     6.4869 
   H  33    2.5583     5.4022     5.2584     6.3676     6.1221     7.0975 
   H  34    4.6665     3.2282     3.0570     4.2134     3.9499     4.9000 
   H  35    4.1638     4.0041     3.7215     4.9988     4.5411     5.6356 
   H  36    3.3387     5.1331     5.4894     5.8748     6.4872     6.8164 
   H  37    4.0726     4.9968     5.4894     5.6350     6.4872     6.6108 
   H  38    2.2901     5.6538     5.8281     6.4976     6.7986     7.3806 
   H  39    2.3882     5.5256     5.6972     6.3722     6.6677     7.2530 
   H  40    2.6664     5.8808     6.1810     6.6486     7.1725     7.5792 
   H  41    3.4667     5.1222     5.5055     5.8449     6.5047     6.7943 
   H  42    4.8486     4.5875     5.1957     5.1245     6.1774     6.1176 
   H  43    5.4998     3.9399     4.6339     4.3997     5.5908     5.3983 
   H  44    5.9007     3.1670     3.8981     3.6166     4.8384     4.6147 
   H  45    6.0099     2.4267     3.1102     2.9898     4.0630     3.9716 
   H  46    1.5968     6.2727     6.1872     7.2178     7.0686     7.9862 
   H  47    1.0813     7.0618     6.9504     8.0111     7.8138     8.7707 
   H  48    1.4956     6.9912     7.1743     7.8173     8.1424     8.7142 
   H  49    2.3716     6.7366     7.0384     7.4930     8.0288     8.4301 
   H  50    2.5558     5.8869     6.1661     6.6680     7.1548     7.5917 
   H  51    5.9612     1.8397     1.7733     2.8292     2.7431     3.5192 
   H  52    7.0154     1.4158     2.2901     1.8397     3.1408     2.8292 
   H  53    7.5581     1.5968     0.6200     2.3451     1.0812     2.5068 
   H  54    7.0923     1.0813     0.6200     2.0295     1.5967     2.5068 
   H  55    8.2916     1.0813     2.0295     0.6200     2.5068     1.5967 
   H  56    9.0770     1.5968     2.3451     0.6200     2.5068     1.0812 
   H  57    9.1890     2.2901     1.6200     2.3715     0.6200     1.8396 
   H  58    9.9628     2.2901     2.3715     1.6200     1.8396     0.6200 
   H  59   10.0566     2.5559     2.3521     2.1115     1.5679     1.1766 
   H  60    9.7893     2.5559     2.1115     2.3521     1.1766     1.5679 
   H  61    8.3474     2.8292     1.8397     3.3533     1.4158     3.1408 
   H  62   10.4167     2.8292     3.3533     1.8397     3.1408     1.4158 
   H  63    1.7042     9.3251     9.2505    10.2552    10.1192    11.0451 
   H  64    2.5738    10.1221    10.0056    11.0643    10.8504    11.8338 
   H  65    2.8043    10.5038    10.4621    11.4187    11.3419    12.2299 
   H  66    2.8043    10.1011    10.2504    10.9278    11.2026    11.8255 
   H  67    2.5738     9.4347     9.6442    10.2298    10.6134    11.1482 
   H  68    1.7042     8.8690     9.0104     9.7057     9.9628    10.5957 
   H  69    3.3532    11.0468    11.0612    11.9373    11.9638    12.7781 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   10.4266     0.0000 
   C  27    1.0000    11.4176     0.0000 
   C  28    1.4141    11.5874     1.0000     0.0000 
   C  29    1.4142    11.3339     1.0000     2.0000     0.0000 
   H  30    3.1157     7.3353     4.1152     4.2605     4.2092     0.0000 
   H  31    5.8971     4.5367     6.8844     7.1006     6.8097     2.8431 
   H  32    4.3641     6.3022     5.3586     5.3575     5.5431     1.3668 
   H  33    3.5549     6.9887     4.5530     4.6080     4.7144     0.5606 
   H  34    5.6630     4.7890     6.6605     6.7984     6.6713     2.5531 
   H  35    5.1625     5.4385     6.1615     6.2034     6.2807     2.0728 
   H  36    4.0929     7.0886     4.9351     5.4946     4.5299     2.3169 
   H  37    4.7630     6.9905     5.5484     6.1754     5.0432     3.0976 
   H  38    3.1408     7.5150     4.0601     4.5044     3.8313     1.3294 
   H  39    3.2534     7.3846     4.1791     4.6097     3.9600     1.2950 
   H  40    3.3463     7.8144     4.1575     4.7574     3.7332     2.1425 
   H  41    4.2035     7.0878     5.0319     5.6091     4.6021     2.4711 
   H  42    5.5477     6.5860     6.3280     6.9600     5.8004     3.7330 
   H  43    6.2511     5.9239     7.0642     7.6570     6.5708     4.1643 
   H  44    6.7185     5.1440     7.5800     8.1053     7.1566     4.3372 
   H  45    6.8922     4.4225     7.8029     8.2425     7.4721     4.2416 
   H  46    2.5913     7.9192     3.5889     3.6682     3.7821     0.6206 
   H  47    1.9884     8.6813     2.9561     2.9184     3.3105     1.4175 
   H  48    2.0404     8.8618     2.8441     3.4544     2.4990     2.1094 
   H  49    2.8293     8.6732     3.5191     4.2334     2.9743     2.5872 
   H  50    3.2567     7.8101     4.0841     4.6651     3.6873     2.0175 
   H  51    6.9462     3.4849     7.9349     8.1353     7.8576     3.8747 
   H  52    7.9314     3.3533     8.8655     9.2509     8.5798     5.1204 
   H  53    8.5563     2.0295     9.5548     9.6570     9.5567     5.4417 
   H  54    8.0822     2.3451     9.0742     9.2462     9.0107     4.9910 
   H  55    9.2255     2.3451    10.1720    10.5223     9.9107     6.3310 
   H  56   10.0156     2.0295    10.9650    11.3053    10.7077     7.0987 
   H  57   10.1871     0.8743    11.1855    11.2827    11.1773     7.0726 
   H  58   10.9395     0.8743    11.9200    12.1476    11.7733     7.8872 
   H  59   11.0453     0.6201    12.0358    12.2074    11.9457     7.9552 
   H  60   10.7846     0.6201    11.7807    11.9066    11.7389     7.6761 
   H  61    9.3450     2.2901    10.3431    10.3326    10.4496     6.2526 
   H  62   11.3568     2.2901    12.3063    12.6435    12.0430     8.4276 
   H  63    1.0697    10.9822     1.1766     0.6200     2.0939     3.6655 
   H  64    1.9038    11.7343     1.6201     0.6201     2.6201     4.4623 
   H  65    1.9037    12.1941     1.1766     0.6201     2.0938     4.8619 
   H  66    1.9038    11.9534     1.1766     2.0939     0.6200     4.8169 
   H  67    1.9038    11.3260     1.6200     2.6200     0.6200     4.3826 
   H  68    1.0698    10.7143     1.1766     2.0938     0.6201     3.6056 
   H  69    2.3715    12.7905     1.4158     1.3895     2.0194     5.4621 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.1162     0.0000 
   H  33    2.5904     0.8295     0.0000 
   H  34    0.6058     1.6106     2.2067     0.0000 
   H  35    1.4127     0.8637     1.6106     0.8294     0.0000 
   H  36    2.8748     3.1006     2.6771     3.0749     3.2418     0.0000 
   H  37    3.1286     3.7639     3.4235     3.4559     3.7755     0.7970 
   H  38    3.0250     2.4429     1.8076     2.9994     2.8653     1.1281 
   H  39    2.8942     2.3548     1.7483     2.8727     2.7530     1.0878 
   H  40    3.4665     3.2231     2.6212     3.5602     3.5581     0.7967 
   H  41    2.9325     3.2376     2.8273     3.1585     3.3553     0.1546 
   H  42    3.1674     4.2101     3.9911     3.6041     4.0711     1.5278 
   H  43    2.9894     4.4078     4.3334     3.5128     4.1120     2.1652 
   H  44    2.6126     4.3334     4.4078     3.1917     3.8937     2.6463 
   H  45    2.0510     3.9911     4.2101     2.6551     3.4278     2.9532 
   H  46    3.4514     1.7765     0.9643     3.1304     2.5744     2.7268 
   H  47    4.2400     2.4446     1.6932     3.8955     3.2854     3.3406 
   H  48    4.3659     3.4586     2.6699     4.3000     4.0508     2.0915 
   H  49    4.3071     3.8331     3.1274     4.3638     4.2800     1.6190 
   H  50    3.4310     3.1181     2.5025     3.5035     3.4750     0.8526 
   H  51    1.0518     2.9955     3.5784     1.3890     2.1716     3.7874 
   H  52    2.5057     4.6148     4.9929     3.0751     3.9038     4.0837 
   H  53    2.7839     4.3223     5.0495     2.8964     3.4621     5.5866 
   H  54    2.2016     4.0012     4.6561     2.4505     3.1424     4.8958 
   H  55    3.5643     5.6624     6.1427     4.0586     4.8725     5.4242 
   H  56    4.3025     6.3773     6.8909     4.7671     5.5659     6.2192 
   H  57    4.3803     5.9376     6.6767     4.5261     5.0818     7.1061 
   H  58    5.0496     6.9390     7.5811     5.3752     6.0798     7.4079 
   H  59    5.1534     6.9189     7.6084     5.4090     6.0552     7.6751 
   H  60    4.9293     6.5769     7.2987     5.1232     5.7165     7.5723 
   H  61    3.8706     4.9916     5.7902     3.8216     4.1845     6.7402 
   H  62    5.6141     7.6618     8.2045     6.0526     6.8333     7.5436 
   H  63    6.5084     4.7405     3.9976     6.1937     5.5886     5.0240 
   H  64    7.3006     5.4498     4.7488     6.9552     6.3094     5.9004 
   H  65    7.6972     5.9752     5.2207     7.4058     6.8192     5.9925 
   H  66    7.4296     6.1421     5.3148     7.2892     6.8895     5.1224 
   H  67    6.8367     5.7426     4.9150     6.7527     6.4319     4.3756 
   H  68    6.1896     4.9492     4.1197     6.0537     5.6741     3.9458 
   H  69    8.2660     6.6448     5.8634     8.0151     7.4727     6.3426 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.9208     0.0000 
   H  39    1.8847     0.1309     0.0000 
   H  40    1.4195     0.8157     0.8768     0.0000 
   H  41    0.6450     1.2766     1.2400     0.8768     0.0000 
   H  42    0.7847     2.6509     2.5979     2.2036     1.3883     0.0000 
   H  43    1.5278     3.2376     3.1629     2.9108     2.0480     0.7971 
   H  44    2.1562     3.6106     3.5154     3.4351     2.5590     1.5279 
   H  45    2.6463     3.7516     3.6393     3.7465     2.9023     2.1652 
   H  46    3.5230     1.6310     1.6436     2.3864     2.8803     4.2081 
   H  47    4.1330     2.2128     2.2604     2.8598     3.4893     4.8582 
   H  48    2.7256     1.3471     1.4777     1.3166     2.1883     3.5100 
   H  49    2.0690     1.4157     1.5273     0.8590     1.6633     2.8318 
   H  50    1.5201     0.6950     0.7650     0.1322     0.9496     2.3017 
   H  51    3.8988     4.0573     3.9264     4.4422     3.8211     3.7574 
   H  52    3.8001     4.8056     4.6864     4.8708     4.0417     3.2887 
   H  53    5.6731     5.8062     5.6756     6.2329     5.6195     5.4581 
   H  54    4.9303     5.2106     5.0797     5.5759     4.9175     4.6813 
   H  55    5.1306     6.1175     5.9955     6.2096     5.3831     4.5826 
   H  56    5.9114     6.9124     6.7900     7.0057     6.1763     5.3421 
   H  57    7.1061     7.4043     7.2734     7.7883     7.1242     6.7888 
   H  58    7.2191     7.9420     7.8134     8.1644     7.3896     6.7344 
   H  59    7.5520     8.1235     7.9933     8.4087     7.6700     7.1203 
   H  60    7.5136     7.9396     7.8087     8.2800     7.5795     7.1387 
   H  61    6.9041     6.8183     6.6905     7.3297     6.7893     6.7455 
   H  62    7.2048     8.2529     8.1308     8.3333     7.4958     6.6012 
   H  63    5.7340     3.9938     4.0924     4.3154     5.1461     6.5162 
   H  64    6.6105     4.8636     4.9599     5.1917     6.0228     7.3929 
   H  65    6.6454     5.0398     5.1498     5.2356     6.1000     7.4292 
   H  66    5.6089     4.4483     4.5773     4.3261     5.1891     6.3557 
   H  67    4.8084     3.8162     3.9471     3.5868     4.4290     5.5391 
   H  68    4.4918     3.2153     3.3435     3.1507     4.0248     5.2595 
   H  69    6.9368     5.4752     5.5936     5.5595     6.4357     7.7117 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7847     0.0000 
   H  45    1.5278     0.7970     0.0000 
   H  46    4.6956     4.9147     4.8496     0.0000 
   H  47    5.3991     5.6650     5.6319     0.7970     0.0000 
   H  48    4.2273     4.7374     4.9937     1.9809     2.0775     0.0000 
   H  49    3.5967     4.1933     4.5652     2.6367     2.8866     0.8768 
   H  50    2.9948     3.4988     3.7853     2.2546     2.7298     1.2400 
   H  51    3.3700     2.7806     2.0286     4.4741     5.2543     5.4027 
   H  52    2.5833     1.7991     1.1541     5.7401     6.5355     6.0882 
   H  53    4.9605     4.2614     3.4645     6.0003     6.7395     7.1417 
   H  54    4.1672     3.4644     2.6676     5.5783     6.3460     6.5564 
   H  55    3.8383     3.0609     2.4902     6.9509     7.7478     7.4152 
   H  56    4.5826     3.8149     3.2787     7.7174     8.5135     8.2121 
   H  57    6.1910     5.4321     4.6637     7.6298     8.3645     8.7462 
   H  58    6.0177     5.2338     4.5843     8.4869     9.2646     9.2808 
   H  59    6.4363     5.6526     4.9554     8.5393     9.3010     9.4698 
   H  60    6.4949     5.7192     4.9818     8.2447     8.9905     9.2858 
   H  61    6.2813     5.5955     4.7986     6.7542     7.4329     8.1199 
   H  62    5.8234     5.0761     4.5936     9.0451     9.8401     9.5491 
   H  63    7.1890     7.6041     7.7075     3.0656     2.3055     3.0436 
   H  64    8.0652     8.4741     8.5626     3.8493     3.0634     3.9142 
   H  65    8.1454     8.6220     8.7887     4.2758     3.5339     3.9207 
   H  66    7.1339     7.7368     8.0706     4.3739     3.8640     3.1118 
   H  67    6.3252     6.9535     7.3282     4.0239     3.6525     2.4710 
   H  68    6.0188     6.5835     6.8773     3.2009     2.7852     1.8908 
   H  69    8.4587     8.9887     9.2186     4.9034     4.2030     4.2513 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    5.2950     4.4192     0.0000 
   H  52    5.7014     4.9014     1.9437     0.0000 
   H  53    7.0818     6.2050     1.7992     2.7807     0.0000 
   H  54    6.4320     5.5581     1.1541     2.0286     0.7971     0.0000 
   H  55    7.0424     6.2379     2.7170     1.3414     2.6463     2.1562 
   H  56    7.8368     7.0346     3.3947     2.1355     2.9532     2.6463 
   H  57    8.6439     7.7693     3.3533     3.7058     1.6309     2.2128 
   H  58    9.0179     8.1733     4.0130     3.4457     2.7883     2.9379 
   H  59    9.2671     8.4073     4.1018     3.8537     2.6295     2.9646 
   H  60    9.1386     8.2690     3.8840     3.9391     2.2546     2.7299 
   H  61    8.1590     7.2870     3.0074     4.1078     1.3414     2.1355 
   H  62    9.1585     8.3653     4.6667     3.4641     3.8988     3.7875 
   H  63    3.8692     4.2145     7.5382     8.6957     9.0449     8.6431 
   H  64    4.7287     5.0912     8.3177     9.5349     9.7714     9.4048 
   H  65    4.6521     5.1511     8.7356     9.8139    10.2702     9.8514 
   H  66    3.5449     4.2855     8.4775     9.1840    10.1758     9.6306 
   H  67    2.7672     3.5620     7.8733     8.4574     9.6103     9.0268 
   H  68    2.4280     3.0974     7.2376     7.9780     8.9376     8.3906 
   H  69    4.8860     5.4903     9.3136    10.2800    10.9004    10.4455 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7971     0.0000 
   H  57    2.9379     2.7883     0.0000 
   H  58    2.2128     1.6309     1.7320     0.0000 
   H  59    2.7299     2.2546     1.2477     0.6950     0.0000 
   H  60    2.9646     2.6295     0.6950     1.2477     0.6200     0.0000 
   H  61    3.7875     3.8988     1.4674     3.1644     2.7145     2.1343 
   H  62    2.1355     1.3414     3.1644     1.4674     2.1343     2.7145 
   H  63    9.9549    10.7343    10.6693    11.5513    11.6022    11.2958 
   H  64   10.7805    11.5548    11.3869    12.3275    12.3534    12.0259 
   H  65   11.0954    11.8813    11.8969    12.7463    12.8141    12.5184 
   H  66   10.5171    11.3141    11.7969    12.3900    12.5650    12.3589 
   H  67    9.7965    10.5925    11.2170    11.7243    11.9316    11.7557 
   H  68    9.3060    10.1028    10.5576    11.1569    11.3264    11.1189 
   H  69   11.5841    12.3764    12.5308    13.3106    13.4098    13.1381 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.5380     0.0000 
   H  63    9.7131    12.0702     0.0000 
   H  64   10.3748    12.8872     0.8769     0.0000 
   H  65   10.9523    13.2210     1.2400     0.8769     0.0000 
   H  66   11.0626    12.6479     2.3532     2.6924     2.0000     0.0000 
   H  67   10.5628    11.9190     2.6923     3.2400     2.6923     0.8768 
   H  68    9.8374    11.4397     2.0000     2.6924     2.3532     1.2400 
   H  69   11.6354    13.7177     1.9848     1.6998     0.8310     1.6847 

              H  67      H  68      H  69
              ---------------------------------
   H  67    0.0000 
   H  68    0.8769     0.0000 
   H  69    2.5235     2.4672     0.0000 



ATOMIC CHARGES
   O   1   -0.3913883211
   O   2   -0.3913883211
   O   3   -0.3770958325
   C   4   -0.0224481137
   C   5   -0.0316348994
   C   6   -0.0139394322
   C   7   -0.0488700435
   C   8   -0.0457186704
   C   9   -0.0465307847
   C  10   -0.0296908358
   C  11   -0.0659280237
   C  12   -0.0587559783
   C  13   -0.0488259354
   C  14   -0.0311512081
   C  15    0.0120681517
   C  16   -0.0612891220
   C  17   -0.0622709964
   C  18   -0.0623827434
   C  19   -0.0991164176
   C  20   -0.0646825309
   C  21   -0.0051460010
   C  22   -0.0051460010
   C  23    0.0612613334
   C  24    0.0612613334
   C  25   -0.0682024303
   C  26   -0.0001384020
   C  27    0.1208346960
   C  28   -0.0249394837
   C  29   -0.0249394837
   H  30    0.0309070483
   H  31    0.0351062027
   H  32    0.0268375972
   H  33    0.0268375972
   H  34    0.0271234099
   H  35    0.0271234099
   H  36    0.0270874345
   H  37    0.0270874345
   H  38    0.0309984261
   H  39    0.0235336193
   H  40    0.0235336193
   H  41    0.0235336193
   H  42    0.0268475822
   H  43    0.0268475822
   H  44    0.0310168790
   H  45    0.0310168790
   H  46    0.0400086113
   H  47    0.0400086113
   H  48    0.0232779064
   H  49    0.0232779064
   H  50    0.0232779064
   H  51    0.0617246283
   H  52    0.0617178067
   H  53    0.0335035808
   H  54    0.0335035808
   H  55    0.0335035808
   H  56    0.0335035808
   H  57    0.0597041977
   H  58    0.0597041977
   H  59    0.0315176151
   H  60    0.0315176151
   H  61    0.2097904641
   H  62    0.2097904641
   H  63    0.0266776632
   H  64    0.0266776632
   H  65    0.0266776632
   H  66    0.0266776632
   H  67    0.0266776632
   H  68    0.0266776632
   H  69    0.2113579242


BOND ANGLES
  23    1   61   C3   O3   HO    120.002
  24    2   62   C3   O3   HO    120.000
  27    3   69   C3   O3   HO    120.008
   5    4    6   C3   C3   C3    107.848
   5    4    9   C3   C3   C3    132.151
   5    4   12   C3   C3   C3     72.152
   6    4    9   C3   C3   C3    120.001
   6    4   12   C3   C3   C3    179.974
   9    4   12   C3   C3   C3     59.999
   4    5    7   C3   C3   C3    108.103
   4    5   10   C3   C3   C3    125.944
   4    5   30   C3   C3   HC    171.079
   7    5   10   C3   C3   C3    125.953
   7    5   30   C3   C3   HC     62.976
  10    5   30   C3   C3   HC     62.977
   4    6    8   C3   C3   C3    107.854
   4    6   11   C3   C3   C2    120.001
   4    6   31   C3   C3   HC    173.923
   8    6   11   C3   C3   C2    132.146
   8    6   31   C3   C3   HC     66.069
  11    6   31   C2   C3   HC     66.077
   5    7    8   C3   C3   C3    108.101
   5    7   32   C3   C3   HC    167.944
   5    7   33   C3   C3   HC     83.965
   8    7   32   C3   C3   HC     83.955
   8    7   33   C3   C3   HC    167.934
  32    7   33   HC   C3   HC     83.979
   6    8    7   C3   C3   C3    108.094
   6    8   34   C3   C3   HC     83.963
   6    8   35   C3   C3   HC    167.934
   7    8   34   C3   C3   HC    167.943
   7    8   35   C3   C3   HC     83.971
  34    8   35   HC   C3   HC     83.971
   4    9   13   C3   C3   C3    119.999
   4    9   36   C3   C3   HC     80.000
   4    9   37   C3   C3   HC    160.002
  13    9   36   C3   C3   HC    160.002
  13    9   37   C3   C3   HC     80.000
  36    9   37   HC   C3   HC     80.002
   5   10   15   C3   C3   C3    119.996
   5   10   16   C3   C3   C3    120.005
   5   10   38   C3   C3   HC     60.009
  15   10   16   C3   C3   C3    119.999
  15   10   38   C3   C3   HC    179.974
  16   10   38   C3   C3   HC     59.996
   6   11   14   C3   C2   C3    119.999
   6   11   17   C3   C2   C2    120.001
  14   11   17   C3   C2   C2    120.001
   4   12   39   C3   C3   HC     90.000
   4   12   40   C3   C3   HC    179.974
   4   12   41   C3   C3   HC     90.000
  39   12   40   HC   C3   HC     90.000
  39   12   41   HC   C3   HC    179.974
  40   12   41   HC   C3   HC     90.000
   9   13   14   C3   C3   C3    120.001
   9   13   42   C3   C3   HC     80.004
   9   13   43   C3   C3   HC    160.002
  14   13   42   C3   C3   HC    159.996
  14   13   43   C3   C3   HC     79.997
  42   13   43   HC   C3   HC     79.999
  11   14   13   C2   C3   C3    120.001
  11   14   44   C2   C3   HC    159.993
  11   14   45   C2   C3   HC     80.004
  13   14   44   C3   C3   HC     80.006
  13   14   45   C3   C3   HC    159.996
  44   14   45   HC   C3   HC     79.990
  10   15   19   C3   C3   C1    120.000
  10   15   46   C3   C3   HC     80.004
  10   15   47   C3   C3   HC    160.005
  19   15   46   C1   C3   HC    159.996
  19   15   47   C1   C3   HC     79.995
  46   15   47   HC   C3   HC     80.001
  10   16   48   C3   C3   HC     90.008
  10   16   49   C3   C3   HC    179.974
  10   16   50   C3   C3   HC     90.005
  48   16   49   HC   C3   HC     89.994
  48   16   50   HC   C3   HC    179.974
  49   16   50   HC   C3   HC     89.993
  11   17   18   C2   C2   C2    120.001
  11   17   51   C2   C2   HC    119.997
  18   17   51   C2   C2   HC    120.002
  17   18   20   C2   C2   C2    120.001
  17   18   52   C2   C2   HC    120.002
  20   18   52   C2   C2   HC    119.997
  15   19   25   C3   C1   C1    179.974
  18   20   21   C2   C2   C3    120.001
  18   20   22   C2   C2   C3    120.001
  21   20   22   C3   C2   C3    119.999
  20   21   23   C2   C3   C3    120.001
  20   21   53   C2   C3   HC    160.002
  20   21   54   C2   C3   HC     80.004
  23   21   53   C3   C3   HC     79.997
  23   21   54   C3   C3   HC    159.996
  53   21   54   HC   C3   HC     79.999
  20   22   24   C2   C3   C3    120.001
  20   22   55   C2   C3   HC     80.004
  20   22   56   C2   C3   HC    160.002
  24   22   55   C3   C3   HC    159.996
  24   22   56   C3   C3   HC     79.997
  55   22   56   HC   C3   HC     79.999
   1   23   21   O3   C3   C3    120.001
   1   23   26   O3   C3   C3    119.999
   1   23   57   O3   C3   HC     59.999
  21   23   26   C3   C3   C3    120.001
  21   23   57   C3   C3   HC    179.974
  26   23   57   C3   C3   HC     59.999
   2   24   22   O3   C3   C3    119.998
   2   24   26   O3   C3   C3    120.001
   2   24   58   O3   C3   HC     60.002
  22   24   26   C3   C3   C3    120.001
  22   24   58   C3   C3   HC    179.974
  26   24   58   C3   C3   HC     59.999
  19   25   27   C1   C1   C3    179.974
  23   26   24   C3   C3   C3    119.999
  23   26   59   C3   C3   HC    149.998
  23   26   60   C3   C3   HC     90.004
  24   26   59   C3   C3   HC     90.004
  24   26   60   C3   C3   HC    149.998
  59   26   60   HC   C3   HC     59.994
   3   27   25   O3   C3   C1    179.974
   3   27   28   O3   C3   C3     90.000
   3   27   29   O3   C3   C3     90.000
  25   27   28   C1   C3   C3     89.995
  25   27   29   C1   C3   C3     90.005
  28   27   29   C3   C3   C3    179.974
  27   28   63   C3   C3   HC     90.003
  27   28   64   C3   C3   HC    179.974
  27   28   65   C3   C3   HC     89.994
  63   28   64   HC   C3   HC     90.003
  63   28   65   HC   C3   HC    179.974
  64   28   65   HC   C3   HC     90.000
  27   29   66   C3   C3   HC     90.003
  27   29   67   C3   C3   HC    179.974
  27   29   68   C3   C3   HC     89.994
  66   29   67   HC   C3   HC     90.000
  66   29   68   HC   C3   HC    179.974
  67   29   68   HC   C3   HC     90.003


TORSION ANGLES
  21   23    1   61      0.026
  26   23    1   61    179.974
  57   23    1   61    179.974
  22   24    2   62      0.026
  26   24    2   62    179.974
  58   24    2   62    179.974
  69    3   27   25      0.026
  69    3   27   28      0.026
  69    3   27   29    179.974
   6    4    5    7      0.026
   6    4    5   10    179.974
   6    4    5   30      0.026
   9    4    5    7    179.974
   9    4    5   10      0.026
   9    4    5   30    179.974
  12    4    5    7    179.974
  12    4    5   10      0.026
  12    4    5   30    179.974
   5    4    6    8      0.026
   5    4    6   11    179.974
   5    4    6   31      0.026
   9    4    6    8    179.974
   9    4    6   11      0.026
   9    4    6   31    179.974
  12    4    6    8    180.000
  12    4    6   11    180.000
  12    4    6   31    180.000
   5    4    9   13    179.974
   5    4    9   36      0.026
   5    4    9   37      0.026
   6    4    9   13      0.026
   6    4    9   36    179.974
   6    4    9   37    179.974
  12    4    9   13    179.974
  12    4    9   36      0.026
  12    4    9   37      0.026
   5    4   12   39      0.026
   5    4   12   40    180.000
   5    4   12   41    179.974
   6    4   12   39    180.000
   6    4   12   40    180.000
   6    4   12   41    180.000
   9    4   12   39    179.974
   9    4   12   40    180.000
   9    4   12   41      0.026
   4    5    7    8      0.026
   4    5    7   32    179.974
   4    5    7   33    179.974
  10    5    7    8    179.974
  10    5    7   32      0.026
  10    5    7   33      0.026
  30    5    7    8    179.974
  30    5    7   32      0.026
  30    5    7   33      0.026
   4    5   10   15    179.974
   4    5   10   16      0.026
   4    5   10   38      0.026
   7    5   10   15      0.026
   7    5   10   16    179.974
   7    5   10   38    179.974
  30    5   10   15      0.026
  30    5   10   16    179.974
  30    5   10   38    179.974
   4    6    8    7      0.026
   4    6    8   34    179.974
   4    6    8   35    179.974
  11    6    8    7    179.974
  11    6    8   34      0.026
  11    6    8   35      0.026
  31    6    8    7    179.974
  31    6    8   34      0.026
  31    6    8   35      0.026
   4    6   11   14      0.026
   4    6   11   17    179.974
   8    6   11   14    179.974
   8    6   11   17      0.026
  31    6   11   14    179.974
  31    6   11   17      0.026
   5    7    8    6      0.026
   5    7    8   34    179.974
   5    7    8   35    179.974
  32    7    8    6    179.974
  32    7    8   34      0.026
  32    7    8   35      0.026
  33    7    8    6    179.974
  33    7    8   34      0.026
  33    7    8   35      0.026
   4    9   13   14      0.026
   4    9   13   42    179.974
   4    9   13   43    179.974
  36    9   13   14    179.974
  36    9   13   42      0.026
  36    9   13   43      0.026
  37    9   13   14    179.974
  37    9   13   42      0.026
  37    9   13   43      0.026
   5   10   15   19    179.974
   5   10   15   46      0.026
   5   10   15   47      0.026
  16   10   15   19      0.026
  16   10   15   46    179.974
  16   10   15   47    179.974
  38   10   15   19      0.026
  38   10   15   46    179.974
  38   10   15   47    179.974
   5   10   16   48    179.974
   5   10   16   49      0.026
   5   10   16   50      0.026
  15   10   16   48      0.026
  15   10   16   49    179.974
  15   10   16   50    179.974
  38   10   16   48    179.974
  38   10   16   49      0.026
  38   10   16   50      0.026
   6   11   14   13      0.026
   6   11   14   44    179.974
   6   11   14   45    179.974
  17   11   14   13    179.974
  17   11   14   44      0.026
  17   11   14   45      0.026
   6   11   17   18    179.974
   6   11   17   51      0.026
  14   11   17   18      0.026
  14   11   17   51    179.974
   9   13   14   11      0.026
   9   13   14   44    179.974
   9   13   14   45    179.974
  42   13   14   11    179.974
  42   13   14   44      0.026
  42   13   14   45      0.026
  43   13   14   11    179.974
  43   13   14   44      0.026
  43   13   14   45      0.026
  10   15   19   25    179.974
  46   15   19   25      0.026
  47   15   19   25      0.026
  11   17   18   20    179.974
  11   17   18   52      0.026
  51   17   18   20      0.026
  51   17   18   52    179.974
  17   18   20   21      0.026
  17   18   20   22    179.974
  52   18   20   21    179.974
  52   18   20   22      0.026
  15   19   25   27    179.974
  18   20   21   23    179.974
  18   20   21   53      0.026
  18   20   21   54      0.026
  22   20   21   23      0.026
  22   20   21   53    179.974
  22   20   21   54    179.974
  18   20   22   24    179.974
  18   20   22   55      0.026
  18   20   22   56      0.026
  21   20   22   24      0.026
  21   20   22   55    179.974
  21   20   22   56    179.974
  20   21   23    1    179.974
  20   21   23   26      0.026
  20   21   23   57    180.000
  53   21   23    1      0.026
  53   21   23   26    179.974
  53   21   23   57    180.000
  54   21   23    1      0.026
  54   21   23   26    179.974
  54   21   23   57    180.000
  20   22   24    2    179.974
  20   22   24   26      0.026
  20   22   24   58    180.000
  55   22   24    2      0.026
  55   22   24   26    179.974
  55   22   24   58    180.000
  56   22   24    2      0.026
  56   22   24   26    179.974
  56   22   24   58    180.000
   1   23   26   24    179.974
   1   23   26   59      0.026
   1   23   26   60      0.026
  21   23   26   24      0.026
  21   23   26   59    179.974
  21   23   26   60    179.974
  57   23   26   24    179.974
  57   23   26   59      0.026
  57   23   26   60      0.026
   2   24   26   23    179.974
   2   24   26   59      0.026
   2   24   26   60      0.026
  22   24   26   23      0.026
  22   24   26   59    179.974
  22   24   26   60    179.974
  58   24   26   23    179.974
  58   24   26   59      0.026
  58   24   26   60      0.026
  19   25   27    3    179.974
  19   25   27   28    179.974
  19   25   27   29      0.026
   3   27   28   63    179.974
   3   27   28   64      0.026
   3   27   28   65      0.026
  25   27   28   63      0.026
  25   27   28   64    179.974
  25   27   28   65    179.974
  29   27   28   63    179.974
  29   27   28   64      0.026
  29   27   28   65      0.026
   3   27   29   66      0.026
   3   27   29   67    179.974
   3   27   29   68    179.974
  25   27   29   66    179.974
  25   27   29   67      0.026
  25   27   29   68      0.026
  28   27   29   66      0.026
  28   27   29   67    179.974
  28   27   29   68    179.974


CHIRAL ATOMS
  28   27   29   68    179.974
  28   27   29   68    179.974
  28   27   29   68    179.974
  28   27   29   68    179.974
  28   27   29   68    179.974
  28   27   29   68    179.974