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(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione ID: AN-45968
CAS:566-19-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3=O)C[C@@H](O)CC4)C)CC2)CC1)C	193313
FORMULA: C19H26O3
MASS: 302.4079
EXACT MASS: 302.1881947
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.4611     0.0000 
   O   3    7.9233     5.4149     0.0000 
   C   4    3.7443     2.6838     4.1971     0.0000 
   C   5    2.5818     2.0316     5.7704     1.7320     0.0000 
   C   6    3.4782     1.7702     4.7859     1.0000     1.0000     0.0000 
   C   7    1.7763     3.0316     6.1970     2.0000     1.0000     1.7320 
   C   8    4.7781     3.0692     3.1555     1.0417     2.6902     1.7760 
   C   9    3.2418     3.5023     4.7666     1.0000     2.0000     1.7320 
   C  10    2.2532     3.6414     5.7545     1.7320     1.7320     2.0000 
   C  11    2.5788     1.9586     6.5758     2.6955     0.9941     1.8227 
   C  12    5.4528     2.7152     2.7889     1.8002     3.0693     2.0694 
   C  13    5.3028     4.1540     2.7889     1.8378     3.5694     2.7597 
   C  14    1.0000     3.4619     7.1733     2.9791     1.6117     2.5575 
   C  15    1.7763     2.9466     7.3784     3.2999     1.6094     2.5961 
   C  16    4.3421     1.0000     4.5718     1.7760     1.7603     1.0416 
   C  17    1.2825     4.0316     6.7459     2.6457     2.0000     2.6457 
   C  18    4.2716     3.6645     3.7537     1.0282     2.6801     2.0281 
   C  19    5.2660     1.7702     3.6451     2.0694     2.7088     1.8002 
   C  20    6.5116     3.6079     1.8082     2.7996     4.1543     3.1543 
   C  21    6.3849     4.7994     1.8081     2.8243     4.5413     3.6509 
   C  22    6.9249     4.5717     1.0001     3.1971     4.7851     3.8083 
   H  23    2.9025     2.6590     5.0471     0.8500     1.0828     0.9341 
   H  24    3.3128     1.1882     5.6144     2.0085     0.8501     1.0164 
   H  25    3.4630     1.1220     5.3870     1.8500     0.9281     0.8501 
   H  26    3.2709     4.1142     5.0109     1.5967     2.5068     2.3451 
   H  27    3.8489     3.7602     4.2399     1.0812     2.5068     2.0295 
   H  28    1.7470     4.0362     6.3624     2.3450     2.0295     2.5068 
   H  29    2.5369     4.2078     5.7675     2.0295     2.3450     2.5068 
   H  30    3.1769     1.3411     6.2017     2.5790     1.1150     1.6048 
   H  31    2.8781     2.0362     7.0255     3.2737     1.6056     2.3524 
   H  32    4.7447     4.0815     3.4089     1.5217     3.2038     2.5128 
   H  33    5.4907     4.7385     2.9620     2.2912     3.9954     3.2627 
   H  34    2.2907     2.8908     7.6870     3.7237     1.9925     2.9160 
   H  35    1.5282     3.5435     7.9576     3.8334     2.1908     3.1878 
   H  36    0.6861     4.0756     7.2512     3.0874     2.0939     2.9083 
   H  37    1.3088     4.6516     7.1356     3.1407     2.6200     3.2380 
   H  38    1.8942     4.0823     6.2613     2.2883     2.0939     2.5121 
   H  39    3.7179     3.2396     4.2275     0.5640     2.0726     1.5150 
   H  40    4.0507     4.1131     4.2021     1.4299     2.8554     2.3900 
   H  41    4.8414     4.1389     3.3284     1.6017     3.2922     2.5884 
   H  42    5.7847     1.8858     3.7027     2.6893     3.2062     2.3594 
   H  43    7.1258     4.0412     1.5037     3.4194     4.7423     3.7439 
   H  44    6.5589     3.2514     2.2687     2.9530     4.0929     3.1088 
   H  45    6.3499     5.2060     2.2686     2.9915     4.7227     3.9040 
   H  46    6.9832     5.3530     1.5038     3.4442     5.1602     4.2630 
   H  47    7.2208     5.1429     0.8756     3.5526     5.2105     4.2594 
   H  48    8.2218     5.9577     0.6200     4.5433     6.1789     5.2125 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0415     0.0000 
   C   9    1.7320     1.7604     0.0000 
   C  10    1.0000     2.6799     1.0000     0.0000 
   C  11    1.6118     3.5939     2.9791     2.5576     0.0000 
   C  12    3.6767     1.0416     2.7088     3.5322     3.8053     0.0000 
   C  13    3.6913     1.0851     2.0647     3.0639     4.5296     1.8500 
   C  14    0.9941     4.0196     2.6955     1.8227     1.6095     4.5907 
   C  15    1.6094     4.2916     3.2999     2.5961     0.9941     4.6549 
   C  16    2.6798     2.0693     2.6902     3.0415     2.1807     1.8002 
   C  17    1.0000     3.6421     2.0000     1.0000     2.4915     4.4289 
   C  18    2.6826     1.0000     1.0349     2.0349     3.6683     2.0417 
   C  19    3.5322     1.8001     3.0693     3.6767     3.2206     1.0416 
   C  20    4.7386     1.8500     3.6103     4.5103     4.8737     1.0850 
   C  21    4.7502     1.8751     3.1493     4.1488     5.4655     2.1555 
   C  22    5.1969     2.1555     3.7859     4.7672     5.6125     1.8750 
   H  23    1.1500     1.8916     0.9341     1.0828     2.0747     2.5751 
   H  24    1.8475     2.7529     2.5932     2.5327     1.0125     2.8289 
   H  25    1.9236     2.5490     2.5023     2.5299     1.2364     2.6007 
   H  26    2.0295     2.2030     0.6200     1.0813     3.4520     3.2097 
   H  27    2.3451     1.4309     0.6200     1.5968     3.4999     2.4601 
   H  28    1.0812     3.2997     1.5967     0.6199     2.6825     4.1446 
   H  29    1.5967     2.8385     1.0812     0.6199     3.1756     3.7861 
   H  30    1.9966     3.3571     3.0651     2.8394     0.6200     3.4131 
   H  31    2.1923     4.1270     3.5979     3.1606     0.6200     4.2380 
   H  32    3.1964     1.1539     1.5059     2.4937     4.1897     2.1344 
   H  33    3.9855     1.6818     2.2740     3.2386     4.9771     2.4640 
   H  34    2.1908     4.6704     3.8335     3.1879     1.1149     4.9200 
   H  35    1.9925     4.8459     3.7237     2.9160     1.6057     5.2540 
   H  36    1.1766     4.1140     2.5558     1.5679     2.3278     4.8255 
   H  37    1.6200     4.0936     2.3715     1.4158     3.0740     4.9396 
   H  38    1.1766     3.2207     1.4955     0.5572     2.7866     4.0882 
   H  39    2.0783     1.1766     0.5844     1.5304     3.0649     2.1337 
   H  40    2.6319     1.6200     0.9046     1.8054     3.8466     2.6617 
   H  41    3.2928     1.1767     1.6030     2.5900     4.2765     2.1337 
   H  42    4.0814     2.3593     3.6893     4.2806     3.5961     1.4559 
   H  43    5.3514     2.4640     4.2239     5.1297     5.4263     1.6817 
   H  44    4.7847     2.1343     3.8552     4.6850     4.7116     1.1538 
   H  45    4.8036     2.1702     3.1177     4.0967     5.6830     2.6562 
   H  46    5.3640     2.4873     3.7426     4.7394     6.0805     2.6637 
   H  47    5.5349     2.5276     4.0132     5.0113     6.0792     2.4294 
   H  48    6.5315     3.5106     5.0122     6.0109     7.0233     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    3.1542     3.3655     3.1354     0.0000 
   C  17    4.0634     1.1742     2.1425     3.6421     0.0000 
   C  18    1.0313     3.6713     4.1641     2.7062     3.0348     0.0000 
   C  19    2.7996     4.3177     4.1648     1.0417     4.4288     2.7114 
   C  20    2.1555     5.6671     5.7373     2.7917     5.4453     2.7604 
   C  21    1.0850     5.7443     6.1240     3.8200     5.1484     2.1149 
   C  22    1.8750     6.1739     6.3944     3.6752     5.7550     2.7880 
   H  23    2.5992     2.1320     2.5268     1.9719     1.8634     1.6398 
   H  24    3.7686     2.3142     1.9705     1.1697     2.8467     3.0353 
   H  25    3.5782     2.4693     2.1814     0.9540     2.9221     2.8781 
   H  26    2.2286     2.9036     3.6387     3.3102     1.9884     1.2897 
   H  27    1.4836     3.3146     3.8922     2.8551     2.5913     0.4944 
   H  28    3.6464     1.5645     2.4828     3.5371     0.4682     2.6250 
   H  29    2.9980     2.3101     3.1597     3.5408     1.2647     2.0179 
   H  30    4.3641     2.1908     1.6057     1.6840     2.9547     3.5984 
   H  31    5.0969     1.9925     1.1150     2.5111     3.0057     4.2641 
   H  32    0.6200     4.1805     4.6906     3.0993     3.4884     0.5273 
   H  33    0.6200     4.9644     5.4887     3.7409     4.2197     1.3253 
   H  34    5.5597     1.6057     0.6201     3.2734     2.7621     4.6430 
   H  35    5.6253     1.1149     0.6200     3.7553     2.2673     4.6442 
   H  36    4.6175     0.7680     1.7543     3.8344     0.6200     3.5863 
   H  37    4.3937     1.6203     2.6143     4.2474     0.6200     3.3857 
   H  38    3.5314     1.7136     2.6214     3.5490     0.6200     2.5156 
   H  39    1.6133     3.0710     3.5441     2.3401     2.5185     0.6200 
   H  40    1.4133     3.5808     4.2042     3.1959     2.7750     0.6200 
   H  41    0.5415     4.2773     4.7841     3.1528     3.5842     0.6200 
   H  42    3.2966     4.8164     4.5716     1.4559     5.0037     3.3042 
   H  43    2.6638     6.2722     6.3119     3.2987     6.0651     3.3506 
   H  44    2.6563     5.6643     5.6264     2.5516     5.5710     3.1132 
   H  45    1.1538     5.7911     6.2630     4.2107     5.0839     2.1211 
   H  46    1.6817     6.3579     6.7440     4.3869     5.7373     2.7120 
   H  47    1.9782     6.5242     6.8165     4.2209     6.0100     2.9829 
   H  48    2.9665     7.5192     7.7878     5.0828     7.0100     3.9802 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8377     0.0000 
   C  21    3.1971     1.8750     0.0000 
   C  22    2.8242     1.0850     1.0849     0.0000 
   H  23    2.6052     3.6156     3.6331     4.0470     0.0000 
   H  24    2.2083     3.8832     4.6220     4.6695     1.6712     0.0000 
   H  25    1.9878     3.6543     4.4131     4.4443     1.6010     0.2289 
   H  26    3.6572     4.0302     3.2917     4.0633     1.4964     3.1674 
   H  27    3.0207     3.2385     2.5662     3.2796     1.4255     2.9894 
   H  28    4.2421     5.1295     4.7306     5.3786     1.6375     2.8748 
   H  29    4.0730     4.6880     4.0693     4.8059     1.5730     3.1286 
   H  30    2.7209     4.4529     5.2274     5.2649     2.1310     0.6058 
   H  31    3.5442     5.2819     6.0021     6.0820     2.6884     1.4127 
   H  32    2.9530     2.6563     1.6818     2.4872     2.1671     3.5273 
   H  33    3.4193     2.6637     1.1539     2.1701     2.9651     4.2790 
   H  34    4.3151     5.9884     6.5312     6.7192     3.0059     2.1162 
   H  35    4.7835     6.3381     6.6534     6.9684     3.0265     2.5904 
   H  36    4.7081     5.8721     5.7001     6.2542     2.2565     2.8942 
   H  37    5.0045     5.9260     5.4731     6.1574     2.4104     3.4665 
   H  38    4.2227     5.0586     4.6141     5.2814     1.6192     2.9325 
   H  39    2.5714     3.0263     2.6800     3.2376     1.0204     2.4913 
   H  40    3.3022     3.3506     2.4639     3.2735     1.7726     3.3513 
   H  41    2.9765     2.6171     1.5913     2.4150     2.2596     3.6040 
   H  42    0.6200     1.9325     3.5498     3.0018     3.2033     2.6019 
   H  43    2.2911     0.6200     2.1701     1.1539     4.2328     4.4246 
   H  44    1.5216     0.6200     2.4872     1.6817     3.7103     3.7015 
   H  45    3.6891     2.4872     0.6200     1.6817     3.7383     4.9061 
   H  46    3.6971     2.1701     0.6199     1.1539     4.2511     5.2255 
   H  47    3.4138     1.7049     0.9439     0.6200     4.3931     5.1655 
   H  48    4.1937     2.3705     1.8988     1.4158     5.3872     6.0850 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.0925     0.0000 
   H  27    2.8623     0.7971     0.0000 
   H  28    2.9143     1.5278     2.1652     0.0000 
   H  29    3.1099     0.7847     1.5278     0.7970     0.0000 
   H  30    0.8232     3.6041     3.5128     3.0749     3.4559     0.0000 
   H  31    1.6389     4.0711     4.1120     3.2418     3.7755     0.8294 
   H  32    3.3599     1.6127     0.8972     3.0592     2.3877     4.1007 
   H  33    4.1004     2.2689     1.6543     3.7750     3.0529     4.8632 
   H  34    2.3435     4.2101     4.4078     3.1006     3.7639     1.6106 
   H  35    2.8012     3.9911     4.3334     2.6771     3.4235     2.2067 
   H  36    3.0134     2.5979     3.1629     1.0878     1.8847     2.8727 
   H  37    3.5417     2.2036     2.9108     0.7967     1.4195     3.5602 
   H  38    2.9608     1.3883     2.0480     0.1546     0.6450     3.1585 
   H  39    2.3548     1.0965     0.5206     2.1454     1.6650     3.0317 
   H  40    3.2242     0.8308     0.3620     2.3274     1.6143     3.8721 
   H  41    3.4338     1.7009     0.9934     3.1540     2.4781     4.1802 
   H  42    2.3987     4.2765     3.6310     4.8361     4.6889     3.0432 
   H  43    4.1963     4.6298     3.8350     5.7491     5.2994     4.9782 
   H  44    3.4755     4.3350     3.5643     5.2961     4.9348     4.2356 
   H  45    4.7096     3.1414     2.5026     4.6428     3.9256     5.5055 
   H  46    5.0138     3.8448     3.1472     5.3114     4.6278     5.8313 
   H  47    4.9442     4.2062     3.4559     5.6076     4.9759     5.7673 
   H  48    5.8600     5.1884     4.4488     6.6052     5.9631     6.6807 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.7817     0.0000 
   H  33    5.5632     0.7982     0.0000 
   H  34    0.8637     5.1700     5.9668     0.0000 
   H  35    1.6106     5.1662     5.9613     0.8295     0.0000 
   H  36    2.7530     4.0586     4.8062     2.3548     1.7483     0.0000 
   H  37    3.5581     3.7926     4.4723     3.2231     2.6212     0.8768 
   H  38    3.3553     2.9384     3.6444     3.2376     2.8273     1.2400 
   H  39    3.6675     1.1470     1.9452     4.0252     4.0276     3.0372 
   H  40    4.4610     0.7933     1.4479     4.7332     4.6245     3.3684 
   H  41    4.8666     0.0971     0.7057     5.2612     5.2615     4.1553 
   H  42    3.8386     3.5110     3.9143     4.6538     5.1912     5.2522 
   H  43    5.8072     3.2053     3.1135     6.5387     6.9177     6.4892 
   H  44    5.0618     3.0951     3.2052     5.8171     6.2397     5.9472 
   H  45    6.2475     1.6134     0.8728     6.7121     6.7595     5.6643 
   H  46    6.6121     2.2523     1.6134     7.1494     7.2727     6.2976 
   H  47    6.5739     2.5940     2.0947     7.1748     7.3735     6.5406 
   H  48    7.4975     3.5762     3.0128     8.1272     8.3527     7.5417 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    2.9328     2.0565     0.0000 
   H  40    3.0307     2.1965     0.8768     0.0000 
   H  41    3.8851     3.0325     1.2400     0.8768     0.0000 
   H  42    5.5889     4.8225     3.1889     3.9038     3.5262     0.0000 
   H  43    6.5454     5.6773     3.6406     3.9278     3.1573     2.2402 
   H  44    6.0900     5.2413     3.2756     3.7258     3.0698     1.4437 
   H  45    5.3449     4.5140     2.7327     2.3179     1.5163     4.0885 
   H  46    6.0407     5.1905     3.2897     3.0140     2.1580     3.9907 
   H  47    6.3659     5.4982     3.5034     3.3849     2.5081     3.6166 
   H  48    7.3595     6.4941     4.5044     4.3620     3.4875     4.2895 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7983     0.0000 
   H  45    2.7883     3.0942     0.0000 
   H  46    2.3067     2.7883     0.7982     0.0000 
   H  47    1.7129     2.2985     1.3988     0.6740     0.0000 
   H  48    2.1171     2.8673     2.2132     1.4161     1.0011     0.0000 




ATOMIC CHARGES
   O   1   -0.2968200187
   O   2   -0.2923658114
   O   3   -0.3914737126
   C   4   -0.0217957926
   C   5   -0.0184536026
   C   6    0.0288415103
   C   7    0.0296741522
   C   8   -0.0070329947
   C   9   -0.0478736113
   C  10   -0.0403407646
   C  11   -0.0419651434
   C  12   -0.0576377993
   C  13   -0.0412920518
   C  14    0.1394825265
   C  15    0.0066780470
   C  16    0.1597006262
   C  17   -0.0525535344
   C  18   -0.0555557876
   C  19   -0.0190664270
   C  20   -0.0046803787
   C  21   -0.0257655977
   C  22    0.0589616311
   H  23    0.0316002052
   H  24    0.0317089667
   H  25    0.0386601842
   H  26    0.0268669983
   H  27    0.0268669983
   H  28    0.0274729033
   H  29    0.0274729033
   H  30    0.0272397900
   H  31    0.0272397900
   H  32    0.0274457677
   H  33    0.0274457677
   H  34    0.0341806941
   H  35    0.0341806941
   H  36    0.0239177407
   H  37    0.0239177407
   H  38    0.0239177407
   H  39    0.0238203684
   H  40    0.0238203684
   H  41    0.0238203684
   H  42    0.0652099258
   H  43    0.0335206764
   H  44    0.0335206764
   H  45    0.0290386435
   H  46    0.0290386435
   H  47    0.0596209307
   H  48    0.2097890489


BOND ANGLES
  22    3   48   C3   O3   HO    119.995
   6    4    8   C3   C3   C3    120.880
   6    4    9   C3   C3   C3    120.001
   6    4   23   C3   C3   HC     60.001
   8    4    9   C3   C3   C3    119.119
   8    4   23   C3   C3   HC    179.119
   9    4   23   C3   C3   HC     59.999
   6    5    7   C3   C3   C3    120.001
   6    5   11   C3   C3   C3    132.144
   6    5   24   C3   C3   HC     66.077
   7    5   11   C3   C3   C3    107.855
   7    5   24   C3   C3   HC    173.923
  11    5   24   C3   C3   HC     66.067
   4    6    5   C3   C3   C3    119.999
   4    6   16   C3   C3   C2    120.886
   4    6   25   C3   C3   HC    179.562
   5    6   16   C3   C3   C2    119.115
   5    6   25   C3   C3   HC     59.563
  16    6   25   C2   C3   HC     59.552
   5    7   10   C3   C3   C3    120.001
   5    7   14   C3   C3   C2    107.850
   5    7   17   C3   C3   C3    179.974
  10    7   14   C3   C3   C2    132.149
  10    7   17   C3   C3   C3     59.999
  14    7   17   C2   C3   C3     72.150
   4    8   12   C3   C3   C2    119.565
   4    8   13   C3   C3   C3    119.557
   4    8   18   C3   C3   C3     60.440
  12    8   13   C2   C3   C3    120.879
  12    8   18   C2   C3   C3    179.974
  13    8   18   C3   C3   C3     59.117
   4    9   10   C3   C3   C3    120.001
   4    9   26   C3   C3   HC    159.996
   4    9   27   C3   C3   HC     79.997
  10    9   26   C3   C3   HC     80.004
  10    9   27   C3   C3   HC    160.002
  26    9   27   HC   C3   HC     79.999
   7   10    9   C3   C3   C3    119.999
   7   10   28   C3   C3   HC     80.000
   7   10   29   C3   C3   HC    160.002
   9   10   28   C3   C3   HC    160.002
   9   10   29   C3   C3   HC     80.000
  28   10   29   HC   C3   HC     80.002
   5   11   15   C3   C3   C3    108.092
   5   11   30   C3   C3   HC     83.974
   5   11   31   C3   C3   HC    167.941
  15   11   30   C3   C3   HC    167.934
  15   11   31   C3   C3   HC     83.967
  30   11   31   HC   C3   HC     83.967
   8   12   19   C3   C2   C2    119.553
   8   12   20   C3   C2   C3    120.887
  19   12   20   C2   C2   C3    119.560
   8   13   21   C3   C3   C3    119.557
   8   13   32   C3   C3   HC     80.150
   8   13   33   C3   C3   HC    160.294
  21   13   32   C3   C3   HC    160.293
  21   13   33   C3   C3   HC     80.149
  32   13   33   HC   C3   HC     80.145
   1   14    7   O2   C2   C3    125.951
   1   14   15   O2   C2   C3    125.947
   7   14   15   C3   C2   C3    108.101
  11   15   14   C3   C3   C2    108.101
  11   15   34   C3   C3   HC     83.961
  11   15   35   C3   C3   HC    167.927
  14   15   34   C2   C3   HC    167.938
  14   15   35   C2   C3   HC     83.971
  34   15   35   HC   C3   HC     83.966
   2   16    6   O2   C2   C3    120.227
   2   16   19   O2   C2   C2    120.217
   6   16   19   C3   C2   C2    119.556
   7   17   36   C3   C3   HC     90.000
   7   17   37   C3   C3   HC    179.974
   7   17   38   C3   C3   HC     90.000
  36   17   37   HC   C3   HC     90.000
  36   17   38   HC   C3   HC    179.974
  37   17   38   HC   C3   HC     90.000
   8   18   39   C3   C3   HC     89.998
   8   18   40   C3   C3   HC    179.974
   8   18   41   C3   C3   HC     90.002
  39   18   40   HC   C3   HC     90.000
  39   18   41   HC   C3   HC    179.974
  40   18   41   HC   C3   HC     90.000
  12   19   16   C2   C2   C2    119.559
  12   19   42   C2   C2   HC    120.220
  16   19   42   C2   C2   HC    120.220
  12   20   22   C2   C3   C3    119.558
  12   20   43   C2   C3   HC    160.292
  12   20   44   C2   C3   HC     80.145
  22   20   43   C3   C3   HC     80.150
  22   20   44   C3   C3   HC    160.298
  43   20   44   HC   C3   HC     80.147
  13   21   22   C3   C3   C3    119.557
  13   21   45   C3   C3   HC     80.140
  13   21   46   C3   C3   HC    160.286
  22   21   45   C3   C3   HC    160.303
  22   21   46   C3   C3   HC     80.157
  45   21   46   HC   C3   HC     80.146
   3   22   20   O3   C3   C3    120.219
   3   22   21   O3   C3   C3    120.218
   3   22   47   O3   C3   HC     60.113
  20   22   21   C3   C3   C3    119.563
  20   22   47   C3   C3   HC    179.668
  21   22   47   C3   C3   HC     60.105


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


CHIRAL ATOMS
  46   21   22   47      0.026
  46   21   22   47      0.026
  46   21   22   47      0.026
  46   21   22   47      0.026
  46   21   22   47      0.026
  46   21   22   47      0.026