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Dehydroandrosterone
Dehydroandrosterone ID: API-45489
CAS:2283-82-1
Supplier:APIchem

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SMILES:O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](O)CC4)C)CC2)CC1)C	ChemMol.com
FORMULA: C19H28O2
MASS: 288.4244
EXACT MASS: 288.2089301
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9233     0.0000 
   C   3    3.7443     4.1971     0.0000 
   C   4    3.4782     4.7859     1.0000     0.0000 
   C   5    2.5818     5.7704     1.7320     1.0000     0.0000 
   C   6    1.7763     6.1970     2.0000     1.7320     1.0000     0.0000 
   C   7    4.7781     3.1555     1.0417     1.7760     2.6902     3.0415 
   C   8    3.2418     4.7666     1.0000     1.7320     2.0000     1.7320 
   C   9    2.2532     5.7545     1.7320     2.0000     1.7320     1.0000 
   C  10    2.5788     6.5758     2.6955     1.8227     0.9941     1.6118 
   C  11    4.3421     4.5718     1.7760     1.0416     1.7603     2.6798 
   C  12    5.4528     2.7889     1.8002     2.0694     3.0693     3.6767 
   C  13    5.3028     2.7889     1.8378     2.7597     3.5694     3.6913 
   C  14    1.0000     7.1733     2.9791     2.5575     1.6117     0.9941 
   C  15    1.7763     7.3784     3.2999     2.5961     1.6094     1.6094 
   C  16    5.2660     3.6451     2.0694     1.8002     2.7088     3.5322 
   C  17    1.2825     6.7459     2.6457     2.6457     2.0000     1.0000 
   C  18    4.2716     3.7537     1.0282     2.0281     2.6801     2.6826 
   C  19    6.5116     1.8082     2.7996     3.1543     4.1543     4.7386 
   C  20    6.3849     1.8081     2.8243     3.6509     4.5413     4.7502 
   C  21    6.9249     1.0001     3.1971     3.8083     4.7851     5.1969 
   H  22    2.9025     5.0471     0.8500     0.9341     1.0828     1.1500 
   H  23    3.4630     5.3870     1.8500     0.8501     0.9281     1.9236 
   H  24    3.3128     5.6144     2.0085     1.0164     0.8501     1.8475 
   H  25    3.2709     5.0109     1.5967     2.3451     2.5068     2.0295 
   H  26    3.8489     4.2399     1.0812     2.0295     2.5068     2.3451 
   H  27    1.7470     6.3624     2.3450     2.5068     2.0295     1.0812 
   H  28    2.5369     5.7675     2.0295     2.5068     2.3450     1.5967 
   H  29    3.1769     6.2017     2.5790     1.6048     1.1150     1.9966 
   H  30    2.8781     7.0255     3.2737     2.3524     1.6056     2.1923 
   H  31    4.7672     4.7617     2.3901     1.6387     2.2140     3.1852 
   H  32    3.9743     5.1902     2.0634     1.1174     1.4463     2.4380 
   H  33    4.7447     3.4089     1.5217     2.5128     3.2038     3.1964 
   H  34    5.4907     2.9620     2.2912     3.2627     3.9954     3.9855 
   H  35    2.2907     7.6870     3.7237     2.9160     1.9925     2.1908 
   H  36    1.5282     7.9576     3.8334     3.1878     2.1908     1.9925 
   H  37    5.7847     3.7027     2.6893     2.3594     3.2062     4.0814 
   H  38    0.6861     7.2512     3.0874     2.9083     2.0939     1.1766 
   H  39    1.3088     7.1356     3.1407     3.2380     2.6200     1.6200 
   H  40    1.8942     6.2613     2.2883     2.5121     2.0939     1.1766 
   H  41    3.7179     4.2275     0.5640     1.5150     2.0726     2.0783 
   H  42    4.0507     4.2021     1.4299     2.3900     2.8554     2.6319 
   H  43    4.8414     3.3284     1.6017     2.5884     3.2922     3.2928 
   H  44    7.1258     1.5037     3.4194     3.7439     4.7423     5.3514 
   H  45    6.5589     2.2687     2.9530     3.1088     4.0929     4.7847 
   H  46    6.3499     2.2686     2.9915     3.9040     4.7227     4.8036 
   H  47    6.9832     1.5038     3.4442     4.2630     5.1602     5.3640 
   H  48    7.2208     0.8756     3.5526     4.2594     5.2105     5.5349 
   H  49    8.2218     0.6200     4.5433     5.2125     6.1789     6.5315 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7604     0.0000 
   C   9    2.6799     1.0000     0.0000 
   C  10    3.5939     2.9791     2.5576     0.0000 
   C  11    2.0693     2.6902     3.0415     2.1807     0.0000 
   C  12    1.0416     2.7088     3.5322     3.8053     1.8002     0.0000 
   C  13    1.0851     2.0647     3.0639     4.5296     3.1542     1.8500 
   C  14    4.0196     2.6955     1.8227     1.6095     3.3655     4.5907 
   C  15    4.2916     3.2999     2.5961     0.9941     3.1354     4.6549 
   C  16    1.8001     3.0693     3.6767     3.2206     1.0417     1.0416 
   C  17    3.6421     2.0000     1.0000     2.4915     3.6421     4.4289 
   C  18    1.0000     1.0349     2.0349     3.6683     2.7062     2.0417 
   C  19    1.8500     3.6103     4.5103     4.8737     2.7917     1.0850 
   C  20    1.8751     3.1493     4.1488     5.4655     3.8200     2.1555 
   C  21    2.1555     3.7859     4.7672     5.6125     3.6752     1.8750 
   H  22    1.8916     0.9341     1.0828     2.0747     1.9719     2.5751 
   H  23    2.5490     2.5023     2.5299     1.2364     0.9540     2.6007 
   H  24    2.7529     2.5932     2.5327     1.0125     1.1697     2.8289 
   H  25    2.2030     0.6200     1.0813     3.4520     3.3102     3.2097 
   H  26    1.4309     0.6200     1.5968     3.4999     2.8551     2.4601 
   H  27    3.2997     1.5967     0.6199     2.6825     3.5371     4.1446 
   H  28    2.8385     1.0812     0.6199     3.1756     3.5408     3.7861 
   H  29    3.3571     3.0651     2.8394     0.6200     1.6840     3.4131 
   H  30    4.1270     3.5979     3.1606     0.6200     2.5111     4.2380 
   H  31    2.5785     3.3101     3.6295     2.4067     0.6200     2.0981 
   H  32    2.5711     2.8477     2.9921     1.6329     0.6199     2.4124 
   H  33    1.1539     1.5059     2.4937     4.1897     3.0993     2.1344 
   H  34    1.6818     2.2740     3.2386     4.9771     3.7409     2.4640 
   H  35    4.6704     3.8335     3.1879     1.1149     3.2734     4.9200 
   H  36    4.8459     3.7237     2.9160     1.6057     3.7553     5.2540 
   H  37    2.3593     3.6893     4.2806     3.5961     1.4559     1.4559 
   H  38    4.1140     2.5558     1.5679     2.3278     3.8344     4.8255 
   H  39    4.0936     2.3715     1.4158     3.0740     4.2474     4.9396 
   H  40    3.2207     1.4955     0.5572     2.7866     3.5490     4.0882 
   H  41    1.1766     0.5844     1.5304     3.0649     2.3401     2.1337 
   H  42    1.6200     0.9046     1.8054     3.8466     3.1959     2.6617 
   H  43    1.1767     1.6030     2.5900     4.2765     3.1528     2.1337 
   H  44    2.4640     4.2239     5.1297     5.4263     3.2987     1.6817 
   H  45    2.1343     3.8552     4.6850     4.7116     2.5516     1.1538 
   H  46    2.1702     3.1177     4.0967     5.6830     4.2107     2.6562 
   H  47    2.4873     3.7426     4.7394     6.0805     4.3869     2.6637 
   H  48    2.5276     4.0132     5.0113     6.0792     4.2209     2.4294 
   H  49    3.5106     5.0122     6.0109     7.0233     5.0828     3.2843 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6843     0.0000 
   C  15    5.1179     0.9940     0.0000 
   C  16    2.7996     4.3177     4.1648     0.0000 
   C  17    4.0634     1.1742     2.1425     4.4288     0.0000 
   C  18    1.0313     3.6713     4.1641     2.7114     3.0348     0.0000 
   C  19    2.1555     5.6671     5.7373     1.8377     5.4453     2.7604 
   C  20    1.0850     5.7443     6.1240     3.1971     5.1484     2.1149 
   C  21    1.8750     6.1739     6.3944     2.8242     5.7550     2.7880 
   H  22    2.5992     2.1320     2.5268     2.6052     1.8634     1.6398 
   H  23    3.5782     2.4693     2.1814     1.9878     2.9221     2.8781 
   H  24    3.7686     2.3142     1.9705     2.2083     2.8467     3.0353 
   H  25    2.2286     2.9036     3.6387     3.6572     1.9884     1.2897 
   H  26    1.4836     3.3146     3.8922     3.0207     2.5913     0.4944 
   H  27    3.6464     1.5645     2.4828     4.2421     0.4682     2.6250 
   H  28    2.9980     2.3101     3.1597     4.0730     1.2647     2.0179 
   H  29    4.3641     2.1908     1.6057     2.7209     2.9547     3.5984 
   H  30    5.0969     1.9925     1.1150     3.5442     3.0057     4.2641 
   H  31    3.6571     3.7725     3.3981     1.1173     4.1701     3.2936 
   H  32    3.6437     2.9776     2.6163     1.6387     3.4346     3.0679 
   H  33    0.6200     4.1805     4.6906     2.9530     3.4884     0.5273 
   H  34    0.6200     4.9644     5.4887     3.4193     4.2197     1.3253 
   H  35    5.5597     1.6057     0.6201     4.3151     2.7621     4.6430 
   H  36    5.6253     1.1149     0.6200     4.7835     2.2673     4.6442 
   H  37    3.2966     4.8164     4.5716     0.6200     5.0037     3.3042 
   H  38    4.6175     0.7680     1.7543     4.7081     0.6200     3.5863 
   H  39    4.3937     1.6203     2.6143     5.0045     0.6200     3.3857 
   H  40    3.5314     1.7136     2.6214     4.2227     0.6200     2.5156 
   H  41    1.6133     3.0710     3.5441     2.5714     2.5185     0.6200 
   H  42    1.4133     3.5808     4.2042     3.3022     2.7750     0.6200 
   H  43    0.5415     4.2773     4.7841     2.9765     3.5842     0.6200 
   H  44    2.6638     6.2722     6.3119     2.2911     6.0651     3.3506 
   H  45    2.6563     5.6643     5.6264     1.5216     5.5710     3.1132 
   H  46    1.1538     5.7911     6.2630     3.6891     5.0839     2.1211 
   H  47    1.6817     6.3579     6.7440     3.6971     5.7373     2.7120 
   H  48    1.9782     6.5242     6.8165     3.4138     6.0100     2.9829 
   H  49    2.9665     7.5192     7.7878     4.1937     7.0100     3.9802 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8750     0.0000 
   C  21    1.0850     1.0849     0.0000 
   H  22    3.6156     3.6331     4.0470     0.0000 
   H  23    3.6543     4.4131     4.4443     1.6010     0.0000 
   H  24    3.8832     4.6220     4.6695     1.6712     0.2289     0.0000 
   H  25    4.0302     3.2917     4.0633     1.4964     3.0925     3.1674 
   H  26    3.2385     2.5662     3.2796     1.4255     2.8623     2.9894 
   H  27    5.1295     4.7306     5.3786     1.6375     2.9143     2.8748 
   H  28    4.6880     4.0693     4.8059     1.5730     3.1099     3.1286 
   H  29    4.4529     5.2274     5.2649     2.1310     0.8232     0.6058 
   H  30    5.2819     6.0021     6.0820     2.6884     1.6389     1.4127 
   H  31    2.9537     4.2212     3.9342     2.5728     1.3044     1.4666 
   H  32    3.4116     4.3814     4.2863     1.9992     0.5194     0.6684 
   H  33    2.6563     1.6818     2.4872     2.1671     3.3599     3.5273 
   H  34    2.6637     1.1539     2.1701     2.9651     4.1004     4.2790 
   H  35    5.9884     6.5312     6.7192     3.0059     2.3435     2.1162 
   H  36    6.3381     6.6534     6.9684     3.0265     2.8012     2.5904 
   H  37    1.9325     3.5498     3.0018     3.2033     2.3987     2.6019 
   H  38    5.8721     5.7001     6.2542     2.2565     3.0134     2.8942 
   H  39    5.9260     5.4731     6.1574     2.4104     3.5417     3.4665 
   H  40    5.0586     4.6141     5.2814     1.6192     2.9608     2.9325 
   H  41    3.0263     2.6800     3.2376     1.0204     2.3548     2.4913 
   H  42    3.3506     2.4639     3.2735     1.7726     3.2242     3.3513 
   H  43    2.6171     1.5913     2.4150     2.2596     3.4338     3.6040 
   H  44    0.6200     2.1701     1.1539     4.2328     4.1963     4.4246 
   H  45    0.6200     2.4872     1.6817     3.7103     3.4755     3.7015 
   H  46    2.4872     0.6200     1.6817     3.7383     4.7096     4.9061 
   H  47    2.1701     0.6199     1.1539     4.2511     5.0138     5.2255 
   H  48    1.7049     0.9439     0.6200     4.3931     4.9442     5.1655 
   H  49    2.3705     1.8988     1.4158     5.3872     5.8600     6.0850 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5278     2.1652     0.0000 
   H  28    0.7847     1.5278     0.7970     0.0000 
   H  29    3.6041     3.5128     3.0749     3.4559     0.0000 
   H  30    4.0711     4.1120     3.2418     3.7755     0.8294     0.0000 
   H  31    3.9300     3.4658     4.1001     4.1454     1.8232     2.5979 
   H  32    3.4574     3.1293     3.4085     3.5517     1.0879     1.9061 
   H  33    1.6127     0.8972     3.0592     2.3877     4.1007     4.7817 
   H  34    2.2689     1.6543     3.7750     3.0529     4.8632     5.5632 
   H  35    4.2101     4.4078     3.1006     3.7639     1.6106     0.8637 
   H  36    3.9911     4.3334     2.6771     3.4235     2.2067     1.6106 
   H  37    4.2765     3.6310     4.8361     4.6889     3.0432     3.8386 
   H  38    2.5979     3.1629     1.0878     1.8847     2.8727     2.7530 
   H  39    2.2036     2.9108     0.7967     1.4195     3.5602     3.5581 
   H  40    1.3883     2.0480     0.1546     0.6450     3.1585     3.3553 
   H  41    1.0965     0.5206     2.1454     1.6650     3.0317     3.6675 
   H  42    0.8308     0.3620     2.3274     1.6143     3.8721     4.4610 
   H  43    1.7009     0.9934     3.1540     2.4781     4.1802     4.8666 
   H  44    4.6298     3.8350     5.7491     5.2994     4.9782     5.8072 
   H  45    4.3350     3.5643     5.2961     4.9348     4.2356     5.0618 
   H  46    3.1414     2.5026     4.6428     3.9256     5.5055     6.2475 
   H  47    3.8448     3.1472     5.3114     4.6278     5.8313     6.6121 
   H  48    4.2062     3.4559     5.6076     4.9759     5.7673     6.5739 
   H  49    5.1884     4.4488     6.6052     5.9631     6.6807     7.4975 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7982     0.0000 
   H  33    3.6599     3.5112     0.0000 
   H  34    4.2602     4.2055     0.7982     0.0000 
   H  35    3.4277     2.6951     5.1700     5.9668     0.0000 
   H  36    4.0124     3.2340     5.1662     5.9613     0.8295     0.0000 
   H  37    1.2499     1.9647     3.5110     3.9143     4.6538     5.1912 
   H  38    4.3078     3.5326     4.0586     4.8062     2.3548     1.7483 
   H  39    4.7838     4.0533     3.7926     4.4723     3.2231     2.6212 
   H  40    4.1219     3.4470     2.9384     3.6444     3.2376     2.8273 
   H  41    2.9537     2.6096     1.1470     1.9452     4.0252     4.0276 
   H  42    3.8021     3.4862     0.7933     1.4479     4.7332     4.6245 
   H  43    3.7068     3.5753     0.0971     0.7057     5.2612     5.2615 
   H  44    3.3813     3.9142     3.2053     3.1135     6.5387     6.9177 
   H  45    2.5918     3.1585     3.0951     3.2052     5.8171     6.2397 
   H  46    4.6610     4.7380     1.6134     0.8728     6.7121     6.7595 
   H  47    4.7561     4.9616     2.2523     1.6134     7.1494     7.2727 
   H  48    4.5148     4.8229     2.5940     2.0947     7.1748     7.3735 
   H  49    5.3106     5.6967     3.5762     3.0128     8.1272     8.3527 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.2522     0.0000 
   H  39    5.5889     0.8768     0.0000 
   H  40    4.8225     1.2400     0.8768     0.0000 
   H  41    3.1889     3.0372     2.9328     2.0565     0.0000 
   H  42    3.9038     3.3684     3.0307     2.1965     0.8768     0.0000 
   H  43    3.5262     4.1553     3.8851     3.0325     1.2400     0.8768 
   H  44    2.2402     6.4892     6.5454     5.6773     3.6406     3.9278 
   H  45    1.4437     5.9472     6.0900     5.2413     3.2756     3.7258 
   H  46    4.0885     5.6643     5.3449     4.5140     2.7327     2.3179 
   H  47    3.9907     6.2976     6.0407     5.1905     3.2897     3.0140 
   H  48    3.6166     6.5406     6.3659     5.4982     3.5034     3.3849 
   H  49    4.2895     7.5417     7.3595     6.4941     4.5044     4.3620 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.1573     0.0000 
   H  45    3.0698     0.7983     0.0000 
   H  46    1.5163     2.7883     3.0942     0.0000 
   H  47    2.1580     2.3067     2.7883     0.7982     0.0000 
   H  48    2.5081     1.7129     2.2985     1.3988     0.6740     0.0000 
   H  49    3.4875     2.1171     2.8673     2.2132     1.4161     1.0011 

              H  49
              -----------
   H  49    0.0000 



ATOMIC CHARGES
   O   1   -0.2968201580
   O   2   -0.3914738458
   C   3   -0.0285259598
   C   4   -0.0302619389
   C   5   -0.0251720800
   C   6    0.0292858847
   C   7   -0.0078193011
   C   8   -0.0482640772
   C   9   -0.0403625499
   C  10   -0.0423555090
   C  11   -0.0310909804
   C  12   -0.0648414691
   C  13   -0.0413138328
   C  14    0.1394712527
   C  15    0.0066671576
   C  16   -0.0838734405
   C  17   -0.0525645957
   C  18   -0.0555775861
   C  19   -0.0050792741
   C  20   -0.0257659864
   C  21    0.0589507615
   H  22    0.0311948303
   H  23    0.0309599474
   H  24    0.0313034747
   H  25    0.0268563941
   H  26    0.0268563941
   H  27    0.0274726551
   H  28    0.0274726551
   H  29    0.0272291626
   H  30    0.0272291626
   H  31    0.0310253380
   H  32    0.0310253380
   H  33    0.0274455210
   H  34    0.0274455210
   H  35    0.0341805688
   H  36    0.0341805688
   H  37    0.0571898119
   H  38    0.0239176153
   H  39    0.0239176153
   H  40    0.0239176153
   H  41    0.0238201231
   H  42    0.0238201231
   H  43    0.0238201231
   H  44    0.0335099170
   H  45    0.0335099170
   H  46    0.0290386420
   H  47    0.0290386420
   H  48    0.0596208030
   H  49    0.2097890483


BOND ANGLES
  21    2   49   C3   O3   HO    119.995
   4    3    7   C3   C3   C3    120.880
   4    3    8   C3   C3   C3    120.001
   4    3   22   C3   C3   HC     60.001
   7    3    8   C3   C3   C3    119.119
   7    3   22   C3   C3   HC    179.119
   8    3   22   C3   C3   HC     59.999
   3    4    5   C3   C3   C3    119.999
   3    4   11   C3   C3   C3    120.886
   3    4   23   C3   C3   HC    179.562
   5    4   11   C3   C3   C3    119.115
   5    4   23   C3   C3   HC     59.563
  11    4   23   C3   C3   HC     59.552
   4    5    6   C3   C3   C3    120.001
   4    5   10   C3   C3   C3    132.144
   4    5   24   C3   C3   HC     66.077
   6    5   10   C3   C3   C3    107.855
   6    5   24   C3   C3   HC    173.923
  10    5   24   C3   C3   HC     66.067
   5    6    9   C3   C3   C3    120.001
   5    6   14   C3   C3   C2    107.850
   5    6   17   C3   C3   C3    179.974
   9    6   14   C3   C3   C2    132.149
   9    6   17   C3   C3   C3     59.999
  14    6   17   C2   C3   C3     72.150
   3    7   12   C3   C3   C2    119.565
   3    7   13   C3   C3   C3    119.557
   3    7   18   C3   C3   C3     60.440
  12    7   13   C2   C3   C3    120.879
  12    7   18   C2   C3   C3    179.974
  13    7   18   C3   C3   C3     59.117
   3    8    9   C3   C3   C3    120.001
   3    8   25   C3   C3   HC    159.996
   3    8   26   C3   C3   HC     79.997
   9    8   25   C3   C3   HC     80.004
   9    8   26   C3   C3   HC    160.002
  25    8   26   HC   C3   HC     79.999
   6    9    8   C3   C3   C3    119.999
   6    9   27   C3   C3   HC     80.000
   6    9   28   C3   C3   HC    160.002
   8    9   27   C3   C3   HC    160.002
   8    9   28   C3   C3   HC     80.000
  27    9   28   HC   C3   HC     80.002
   5   10   15   C3   C3   C3    108.092
   5   10   29   C3   C3   HC     83.974
   5   10   30   C3   C3   HC    167.941
  15   10   29   C3   C3   HC    167.934
  15   10   30   C3   C3   HC     83.967
  29   10   30   HC   C3   HC     83.967
   4   11   16   C3   C3   C2    119.556
   4   11   31   C3   C3   HC    160.299
   4   11   32   C3   C3   HC     80.158
  16   11   31   C2   C3   HC     80.144
  16   11   32   C2   C3   HC    160.286
  31   11   32   HC   C3   HC     80.142
   7   12   16   C3   C2   C2    119.553
   7   12   19   C3   C2   C3    120.887
  16   12   19   C2   C2   C3    119.560
   7   13   20   C3   C3   C3    119.557
   7   13   33   C3   C3   HC     80.150
   7   13   34   C3   C3   HC    160.294
  20   13   33   C3   C3   HC    160.293
  20   13   34   C3   C3   HC     80.149
  33   13   34   HC   C3   HC     80.145
   1   14    6   O2   C2   C3    125.951
   1   14   15   O2   C2   C3    125.947
   6   14   15   C3   C2   C3    108.101
  10   15   14   C3   C3   C2    108.101
  10   15   35   C3   C3   HC     83.961
  10   15   36   C3   C3   HC    167.927
  14   15   35   C2   C3   HC    167.938
  14   15   36   C2   C3   HC     83.971
  35   15   36   HC   C3   HC     83.966
  11   16   12   C3   C2   C2    119.559
  11   16   37   C3   C2   HC    120.220
  12   16   37   C2   C2   HC    120.220
   6   17   38   C3   C3   HC     90.000
   6   17   39   C3   C3   HC    179.974
   6   17   40   C3   C3   HC     90.000
  38   17   39   HC   C3   HC     90.000
  38   17   40   HC   C3   HC    179.974
  39   17   40   HC   C3   HC     90.000
   7   18   41   C3   C3   HC     89.998
   7   18   42   C3   C3   HC    179.974
   7   18   43   C3   C3   HC     90.002
  41   18   42   HC   C3   HC     90.000
  41   18   43   HC   C3   HC    179.974
  42   18   43   HC   C3   HC     90.000
  12   19   21   C2   C3   C3    119.558
  12   19   44   C2   C3   HC    160.292
  12   19   45   C2   C3   HC     80.145
  21   19   44   C3   C3   HC     80.150
  21   19   45   C3   C3   HC    160.298
  44   19   45   HC   C3   HC     80.147
  13   20   21   C3   C3   C3    119.557
  13   20   46   C3   C3   HC     80.140
  13   20   47   C3   C3   HC    160.286
  21   20   46   C3   C3   HC    160.303
  21   20   47   C3   C3   HC     80.157
  46   20   47   HC   C3   HC     80.146
   2   21   19   O3   C3   C3    120.219
   2   21   20   O3   C3   C3    120.218
   2   21   48   O3   C3   HC     60.113
  19   21   20   C3   C3   C3    119.563
  19   21   48   C3   C3   HC    179.668
  20   21   48   C3   C3   HC     60.105


TORSION ANGLES
  19   21    2   49    179.974
  20   21    2   49      0.026
  48   21    2   49      0.026
   7    3    4    5    179.974
   7    3    4   11      0.026
   7    3    4   23    179.974
   8    3    4    5      0.026
   8    3    4   11    179.974
   8    3    4   23      0.026
  22    3    4    5      0.026
  22    3    4   11    179.974
  22    3    4   23      0.026
   4    3    7   12      0.026
   4    3    7   13    179.974
   4    3    7   18    179.974
   8    3    7   12    179.974
   8    3    7   13      0.026
   8    3    7   18      0.026
  22    3    7   12    179.974
  22    3    7   13      0.026
  22    3    7   18      0.026
   4    3    8    9      0.026
   4    3    8   25    179.974
   4    3    8   26    179.974
   7    3    8    9    179.974
   7    3    8   25      0.026
   7    3    8   26      0.026
  22    3    8    9      0.026
  22    3    8   25    179.974
  22    3    8   26    179.974
   3    4    5    6      0.026
   3    4    5   10    179.974
   3    4    5   24    179.974
  11    4    5    6    179.974
  11    4    5   10      0.026
  11    4    5   24      0.026
  23    4    5    6    179.974
  23    4    5   10      0.026
  23    4    5   24      0.026
   3    4   11   16      0.026
   3    4   11   31    179.974
   3    4   11   32    179.974
   5    4   11   16    179.974
   5    4   11   31      0.026
   5    4   11   32      0.026
  23    4   11   16    179.974
  23    4   11   31      0.026
  23    4   11   32      0.026
   4    5    6    9      0.026
   4    5    6   14    179.974
   4    5    6   17    180.000
  10    5    6    9    179.974
  10    5    6   14      0.026
  10    5    6   17    180.000
  24    5    6    9    179.974
  24    5    6   14      0.026
  24    5    6   17    180.000
   4    5   10   15    179.974
   4    5   10   29      0.026
   4    5   10   30      0.026
   6    5   10   15      0.026
   6    5   10   29    179.974
   6    5   10   30    179.974
  24    5   10   15    179.974
  24    5   10   29      0.026
  24    5   10   30      0.026
   5    6    9    8      0.026
   5    6    9   27    179.974
   5    6    9   28    179.974
  14    6    9    8    179.974
  14    6    9   27      0.026
  14    6    9   28      0.026
  17    6    9    8    179.974
  17    6    9   27      0.026
  17    6    9   28      0.026
   5    6   14    1    179.974
   5    6   14   15      0.026
   9    6   14    1      0.026
   9    6   14   15    179.974
  17    6   14    1      0.026
  17    6   14   15    179.974
   5    6   17   38    180.000
   5    6   17   39    180.000
   5    6   17   40    180.000
   9    6   17   38    179.974
   9    6   17   39    180.000
   9    6   17   40      0.026
  14    6   17   38      0.026
  14    6   17   39    180.000
  14    6   17   40    179.974
   3    7   12   16      0.026
   3    7   12   19    179.974
  13    7   12   16    179.974
  13    7   12   19      0.026
  18    7   12   16    179.974
  18    7   12   19      0.026
   3    7   13   20    179.974
   3    7   13   33      0.026
   3    7   13   34      0.026
  12    7   13   20      0.026
  12    7   13   33    179.974
  12    7   13   34    179.974
  18    7   13   20    179.974
  18    7   13   33      0.026
  18    7   13   34      0.026
   3    7   18   41      0.026
   3    7   18   42      0.026
   3    7   18   43    179.974
  12    7   18   41    179.974
  12    7   18   42    179.974
  12    7   18   43      0.026
  13    7   18   41    179.974
  13    7   18   42    179.974
  13    7   18   43      0.026
   3    8    9    6      0.026
   3    8    9   27    179.974
   3    8    9   28    179.974
  25    8    9    6    179.974
  25    8    9   27      0.026
  25    8    9   28      0.026
  26    8    9    6    179.974
  26    8    9   27      0.026
  26    8    9   28      0.026
   5   10   15   14      0.026
   5   10   15   35    179.974
   5   10   15   36    179.974
  29   10   15   14    179.974
  29   10   15   35      0.026
  29   10   15   36      0.026
  30   10   15   14    179.974
  30   10   15   35      0.026
  30   10   15   36      0.026
   4   11   16   12      0.026
   4   11   16   37    179.974
  31   11   16   12    179.974
  31   11   16   37      0.026
  32   11   16   12    179.974
  32   11   16   37      0.026
   7   12   16   11      0.026
   7   12   16   37    179.974
  19   12   16   11    179.974
  19   12   16   37      0.026
   7   12   19   21      0.026
   7   12   19   44    179.974
   7   12   19   45    179.974
  16   12   19   21    179.974
  16   12   19   44      0.026
  16   12   19   45      0.026
   7   13   20   21      0.026
   7   13   20   46    179.974
   7   13   20   47    179.974
  33   13   20   21    179.974
  33   13   20   46      0.026
  33   13   20   47      0.026
  34   13   20   21    179.974
  34   13   20   46      0.026
  34   13   20   47      0.026
   1   14   15   10    179.974
   1   14   15   35      0.026
   1   14   15   36      0.026
   6   14   15   10      0.026
   6   14   15   35    179.974
   6   14   15   36    179.974
  12   19   21    2    179.974
  12   19   21   20      0.026
  12   19   21   48      0.026
  44   19   21    2      0.026
  44   19   21   20    179.974
  44   19   21   48    179.974
  45   19   21    2      0.026
  45   19   21   20    179.974
  45   19   21   48    179.974
  13   20   21    2    179.974
  13   20   21   19      0.026
  13   20   21   48    179.974
  46   20   21    2      0.026
  46   20   21   19    179.974
  46   20   21   48      0.026
  47   20   21    2      0.026
  47   20   21   19    179.974
  47   20   21   48      0.026


CHIRAL ATOMS
  47   20   21   48      0.026
  47   20   21   48      0.026
  47   20   21   48      0.026
  47   20   21   48      0.026
  47   20   21   48      0.026
  47   20   21   48      0.026