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(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ID: AN-45972
CAS:566-65-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)CC(=O)CC4)C)CC2)CC1)C)C	92810
FORMULA: C21H32O2
MASS: 316.4776
EXACT MASS: 316.2402303
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.8299     0.0000 
   C   3    3.7900     4.7858     0.0000 
   C   4    3.0569     5.7704     1.0000     0.0000 
   C   5    3.7928     4.1970     1.0001     1.7321     0.0000 
   C   6    2.0845     6.1969     1.7320     1.0000     2.0000     0.0000 
   C   7    4.7681     3.1554     1.7761     2.6903     1.0416     3.0416 
   C   8    3.0636     4.7665     1.7321     2.0000     1.0000     1.7321 
   C   9    5.5836     2.7889     2.0693     3.0693     1.8001     3.6766 
   C  10    2.0895     5.7544     2.0000     1.7320     1.7321     1.0000 
   C  11    1.7321     7.1733     2.5575     1.6117     2.9792     0.9941 
   C  12    4.7636     4.5717     1.0416     1.7603     1.7760     2.6799 
   C  13    3.3236     6.5758     1.8227     0.9941     2.6956     1.6117 
   C  14    5.5817     3.6451     1.8002     2.7088     2.0694     3.5322 
   C  15    2.6708     7.3784     2.5961     1.6094     3.3000     1.6094 
   C  16    5.0937     2.7889     2.7597     3.5694     1.8377     3.6913 
   C  17    1.1602     6.7459     2.6457     2.0000     2.6458     1.0000 
   C  18    4.0832     3.7536     2.0282     2.6802     1.0282     2.6827 
   C  19    6.5889     1.8082     3.1543     4.1543     2.7996     4.7386 
   C  20    6.1735     1.8081     3.6509     4.5413     2.8242     4.7502 
   C  21    1.0000     7.9233     3.4783     2.5819     3.7444     1.7764 
   C  22    6.8487     1.0000     3.8083     4.7851     3.1970     5.1969 
   C  23    1.7321     8.8639     4.2883     3.3251     4.6691     2.6708 
   H  24    3.9837     5.3869     0.8499     0.9280     1.8500     1.9235 
   H  25    3.8771     5.6143     1.0163     0.8500     2.0085     1.8474 
   H  26    3.0233     5.0470     0.9341     1.0828     0.8501     1.1500 
   H  27    2.9025     5.0108     2.3451     2.5068     1.5967     2.0295 
   H  28    3.6105     4.2398     2.0296     2.5069     1.0812     2.3452 
   H  29    6.2936     2.7680     2.6029     3.5718     2.5669     4.3075 
   H  30    1.4717     6.3624     2.5069     2.0296     2.3452     1.0813 
   H  31    2.1179     5.7675     2.5069     2.3452     2.0296     1.5968 
   H  32    1.2581     7.0174     2.6317     1.8168     2.8396     0.9014 
   H  33    5.2650     4.7617     1.6387     2.2140     2.3902     3.1852 
   H  34    4.5027     5.1902     1.1173     1.4462     2.0634     2.4379 
   H  35    3.8727     6.2017     1.6048     1.1149     2.5790     1.9965 
   H  36    3.7227     7.0255     2.3524     1.6056     3.2738     2.1923 
   H  37    6.1823     3.2850     2.4124     3.3287     2.5785     4.1438 
   H  38    5.8702     4.0755     2.0980     2.8770     2.5711     3.7896 
   H  39    3.2339     7.6870     2.9160     1.9925     3.7238     2.1908 
   H  40    2.5123     7.9576     3.1878     2.1908     3.8335     1.9925 
   H  41    4.4933     3.4089     2.5128     3.2038     1.5216     3.1964 
   H  42    5.1706     2.9620     3.2628     3.9954     2.2911     3.9855 
   H  43    1.0001     7.2511     2.9083     2.0939     3.0875     1.1766 
   H  44    0.7007     7.1355     3.2380     2.6200     3.1408     1.6200 
   H  45    1.5687     6.2613     2.5121     2.0939     2.2884     1.1766 
   H  46    3.6172     4.2274     1.5152     2.0728     0.5641     2.0784 
   H  47    3.7307     4.2020     2.3901     2.8555     1.4299     2.6320 
   H  48    4.5858     3.3284     2.5884     3.2922     1.6016     3.2928 
   H  49    7.2088     1.5037     3.7438     4.7422     3.4193     5.3513 
   H  50    6.7285     2.2686     3.1089     4.0929     2.9530     4.7848 
   H  51    6.0434     2.2686     3.9040     4.7227     2.9914     4.8036 
   H  52    6.7413     1.5037     4.2630     5.1602     3.4441     5.3640 
   H  53    2.1115     8.6848     3.9966     3.0042     4.4957     2.5130 
   H  54    2.2901     9.4531     4.8263     3.8447     5.2561     3.2562 
   H  55    1.5200     9.0817     4.6447     3.7222     4.9149     2.9527 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7603     0.0000 
   C   9    1.0416     2.7087     0.0000 
   C  10    2.6799     1.0001     3.5321     0.0000 
   C  11    4.0196     2.6956     4.5906     1.8227     0.0000 
   C  12    2.0694     2.6902     1.8001     3.0415     3.3656     0.0000 
   C  13    3.5940     2.9792     3.8053     2.5575     1.6094     2.1808 
   C  14    1.8002     3.0693     1.0417     3.6767     4.3177     1.0416 
   C  15    4.2917     3.3000     4.6548     2.5961     0.9940     3.1355 
   C  16    1.0849     2.0646     1.8499     3.0639     4.6843     3.1541 
   C  17    3.6421     2.0000     4.4288     1.0000     1.1742     3.6421 
   C  18    0.9999     1.0349     2.0416     2.0350     3.6714     2.7062 
   C  19    1.8500     3.6103     1.0850     4.5103     5.6671     2.7916 
   C  20    1.8750     3.1492     2.1555     4.1487     5.7443     3.8200 
   C  21    4.7782     3.2419     5.4528     2.2533     1.0001     4.3422 
   C  22    2.1554     3.7858     1.8750     4.7672     6.1739     3.6751 
   C  23    5.7097     4.2281     6.3204     3.2470     1.7321     5.0541 
   H  24    2.5490     2.5022     2.6006     2.5297     2.4693     0.9541 
   H  25    2.7529     2.5932     2.8288     2.5325     2.3142     1.1697 
   H  26    1.8916     0.9341     2.5750     1.0828     2.1320     1.9719 
   H  27    2.2029     0.6200     3.2096     1.0813     2.9036     3.3101 
   H  28    1.4308     0.6200     2.4600     1.5969     3.3147     2.8551 
   H  29    1.8916     3.5193     0.8500     4.2859     5.1597     1.9907 
   H  30    3.2997     1.5968     4.1446     0.6200     1.5646     3.5372 
   H  31    2.8385     1.0813     3.7860     0.6201     2.3102     3.5409 
   H  32    3.8722     2.3611     4.5627     1.3962     0.6201     3.5555 
   H  33    2.5787     3.3101     2.0981     3.6295     3.7725     0.6200 
   H  34    2.5712     2.8477     2.4124     2.9920     2.9775     0.6201 
   H  35    3.3572     3.0651     3.4131     2.8393     2.1907     1.6842 
   H  36    4.1271     3.5980     4.2380     3.1606     1.9925     2.5112 
   H  37    2.0981     3.5692     1.1173     4.2427     4.9375     1.6387 
   H  38    2.4124     3.5630     1.6387     4.0706     4.4785     1.1173 
   H  39    4.6705     3.8335     4.9200     3.1878     1.6056     3.2735 
   H  40    4.8460     3.7238     5.2539     2.9160     1.1149     3.7553 
   H  41    1.1538     1.5058     2.1343     2.4937     4.1805     3.0992 
   H  42    1.6817     2.2739     2.4640     3.2386     4.9644     3.7409 
   H  43    4.1140     2.5559     4.8254     1.5679     0.7680     3.8345 
   H  44    4.0936     2.3716     4.9395     1.4158     1.6203     4.2474 
   H  45    3.2207     1.4956     4.0881     0.5572     1.7136     3.5490 
   H  46    1.1766     0.5843     2.1337     1.5304     3.0711     2.3402 
   H  47    1.6199     0.9046     2.6616     1.8055     3.5809     3.1959 
   H  48    1.1765     1.6029     2.1336     2.5900     4.2773     3.1527 
   H  49    2.4640     4.2237     1.6817     5.1296     6.2722     3.2986 
   H  50    2.1344     3.8552     1.1540     4.6851     5.6644     2.5516 
   H  51    2.1701     3.1176     2.6562     4.0967     5.7911     4.2107 
   H  52    2.4872     3.7425     2.6637     4.7394     6.3579     4.3868 
   H  53    5.5345     4.1836     6.0593     3.2486     1.5200     4.6754 
   H  54    6.2977     4.8423     6.8763     3.8647     2.2900     5.5403 
   H  55    5.9446     4.3611     6.6292     3.3616     2.1114     5.4768 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.2206     0.0000 
   C  15    0.9940     4.1648     0.0000 
   C  16    4.5296     2.7996     5.1179     0.0000 
   C  17    2.4914     4.4288     2.1425     4.0634     0.0000 
   C  18    3.6684     2.7114     4.1642     1.0312     3.0349     0.0000 
   C  19    4.8737     1.8377     5.7373     2.1555     5.4453     2.7603 
   C  20    5.4655     3.1972     6.1240     1.0850     5.1484     2.1148 
   C  21    2.5788     5.2661     1.7764     5.3028     1.2826     4.2717 
   C  22    5.6125     2.8242     6.3944     1.8750     5.7550     2.7879 
   C  23    3.0519     6.0329     2.0846     6.2826     2.2825     5.2526 
   H  24    1.2365     1.9877     2.1814     3.5780     2.9220     2.8781 
   H  25    1.0126     2.2082     1.9705     3.7684     2.8466     3.0353 
   H  26    2.0747     2.6052     2.5268     2.5992     1.8634     1.6399 
   H  27    3.4519     3.6572     3.6387     2.2286     1.9884     1.2898 
   H  28    3.5000     3.0207     3.8923     1.4836     2.5914     0.4944 
   H  29    4.1585     0.9572     5.0838     2.6230     5.1334     2.8915 
   H  30    2.6825     4.2422     2.4829     3.6465     0.4682     2.6252 
   H  31    3.1756     4.0731     3.1598     2.9980     1.2648     2.0180 
   H  32    2.0950     4.4311     1.6095     4.4128     0.5694     3.3829 
   H  33    2.4068     1.1173     3.3981     3.6571     4.1701     3.2937 
   H  34    1.6329     1.6387     2.6162     3.6436     3.4345     3.0679 
   H  35    0.6200     2.7210     1.6056     4.3641     2.9546     3.5984 
   H  36    0.6201     3.5442     1.1150     5.0969     3.0057     4.2642 
   H  37    3.8180     0.6199     4.7728     2.9663     5.0260     3.0774 
   H  38    3.2039     0.6199     4.1870     3.4195     4.7377     3.2969 
   H  39    1.1149     4.3151     0.6200     5.5597     2.7621     4.6430 
   H  40    1.6056     4.7835     0.6200     5.6253     2.2673     4.6443 
   H  41    4.1897     2.9530     4.6906     0.6200     3.4884     0.5272 
   H  42    4.9771     3.4194     5.4887     0.6200     4.2197     1.3252 
   H  43    2.3277     4.7081     1.7543     4.6175     0.6200     3.5863 
   H  44    3.0739     5.0045     2.6143     4.3937     0.6200     3.3858 
   H  45    2.7865     4.2227     2.6214     3.5314     0.6200     2.5157 
   H  46    3.0650     2.5715     3.5442     1.6132     2.5185     0.6200 
   H  47    3.8466     3.3023     4.2043     1.4132     2.7751     0.6200 
   H  48    4.2765     2.9765     4.7841     0.5415     3.5842     0.6199 
   H  49    5.4263     2.2911     6.3118     2.6637     6.0651     3.3505 
   H  50    4.7117     1.5217     5.6265     2.6562     5.5711     3.1132 
   H  51    5.6830     3.6892     6.2630     1.1538     5.0838     2.1209 
   H  52    6.0805     3.6971     6.7440     1.6817     5.7373     2.7120 
   H  53    2.5829     5.6834     1.5906     6.1985     2.3677     5.1798 
   H  54    3.4597     6.5399     2.4672     6.8928     2.9025     5.8639 
   H  55    3.5671     6.4232     2.6323     6.4255     2.3627     5.3959 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8751     0.0000 
   C  21    6.5117     6.3849     0.0000 
   C  22    1.0850     1.0850     6.9250     0.0000 
   C  23    7.3942     7.3614     1.0000     7.8640     0.0000 
   H  24    3.6542     4.4130     3.4630     4.4442     4.1242     0.0000 
   H  25    3.8831     4.6219     3.3129     4.6694     3.9418     0.2289 
   H  26    3.6156     3.6330     2.9026     4.0470     3.8195     1.6008 
   H  27    4.0302     3.2916     3.2709     4.0633     4.2709     3.0923 
   H  28    3.2385     2.5660     3.8490     3.2796     4.8396     2.8623 
   H  29    0.9855     2.6857     6.0742     2.0587     6.8887     2.9221 
   H  30    5.1296     4.7306     1.7470     5.3787     2.7463     2.9143 
   H  31    4.6880     4.0692     2.5370     4.8059     3.5336     3.1099 
   H  32    5.6148     5.4919     0.9062     6.0190     1.8698     2.7381 
   H  33    2.9537     4.2212     4.7673     3.9342     5.4064     1.3044 
   H  34    3.4116     4.3814     3.9743     4.2863     4.6091     0.5194 
   H  35    4.4530     5.2274     3.1769     5.2649     3.6718     0.8233 
   H  36    5.2819     6.0021     2.8782     6.0820     3.1661     1.6390 
   H  37    1.5080     3.1508     5.8839     2.5773     6.6526     2.5920 
   H  38    2.2820     3.7865     5.4586     3.3276     6.1539     2.0305 
   H  39    5.9885     6.5312     2.2907     6.7193     2.3888     2.3436 
   H  40    6.3381     6.6533     1.5283     6.9684     1.5660     2.8012 
   H  41    2.6563     1.6817     4.7448     2.4872     5.7334     3.3598 
   H  42    2.6638     1.1539     5.4907     2.1702     6.4856     4.1003 
   H  43    5.8721     5.7001     0.6862     6.2542     1.6800     3.0133 
   H  44    5.9260     5.4730     1.3087     6.1574     2.2410     3.5416 
   H  45    5.0586     4.6140     1.8942     5.2814     2.8925     2.9607 
   H  46    3.0264     2.6799     3.7180     3.2376     4.6855     2.3548 
   H  47    3.3506     2.4637     4.0509     3.2734     5.0484     3.2242 
   H  48    2.6171     1.5913     4.8414     2.4150     5.8303     3.4337 
   H  49    0.6199     2.1701     7.1258     1.1538     8.0015     4.1962 
   H  50    0.6200     2.4873     6.5590     1.6817     7.3962     3.4755 
   H  51    2.4873     0.6200     6.3499     1.6818     7.3419     4.7095 
   H  52    2.1701     0.6199     6.9833     1.1539     7.9642     5.0137 
   H  53    7.1424     7.2624     1.1766     7.6864     0.6200     3.7276 
   H  54    7.9552     7.9697     1.6199     8.4531     0.6199     4.5960 
   H  55    7.6877     7.5103     1.1765     8.0852     0.6199     4.5707 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6710     0.0000 
   H  27    3.1672     1.4964     0.0000 
   H  28    2.9894     1.4256     0.7971     0.0000 
   H  29    3.1467     3.2706     4.0425     3.3047     0.0000 
   H  30    2.8748     1.6376     1.5278     2.1653     4.8863     0.0000 
   H  31    3.1286     1.5731     0.7847     1.5279     4.5866     0.7971 
   H  32    2.6230     2.0010     2.4581     2.9759     5.2074     1.0031 
   H  33    1.4666     2.5728     3.9300     3.4659     2.0338     4.1002 
   H  34    0.6683     1.9991     3.4573     3.1293     2.5951     3.4085 
   H  35    0.6059     2.1310     3.6040     3.5129     3.6742     3.0749 
   H  36    1.4127     2.6884     4.0711     4.1121     4.4994     3.2419 
   H  37    2.8082     3.1848     4.1327     3.4432     0.5225     4.8215 
   H  38    2.2236     2.9878     4.1677     3.5758     1.3076     4.6019 
   H  39    2.1163     3.0059     4.2101     4.4079     5.2607     3.1006 
   H  40    2.5904     3.0265     3.9911     4.3335     5.6994     2.6771 
   H  41    3.5272     2.1671     1.6127     0.8971     2.9671     3.0593 
   H  42    4.2789     2.9651     2.2688     1.6542     3.2174     3.7750 
   H  43    2.8942     2.2565     2.5979     3.1630     5.4789     1.0878 
   H  44    3.4664     2.4104     2.2036     2.9109     5.6736     0.7966 
   H  45    2.9324     1.6192     1.3883     2.0481     4.8429     0.1545 
   H  46    2.4913     1.0205     1.0965     0.5205     2.9553     2.1454 
   H  47    3.3512     1.7727     0.8309     0.3620     3.5115     2.3276 
   H  48    3.6038     2.2596     1.7009     0.9933     2.9593     3.1541 
   H  49    4.4245     4.2327     4.6297     3.8348     1.3475     5.7491 
   H  50    3.7015     3.7104     4.3350     3.5643     0.5648     5.2962 
   H  51    4.9060     3.7383     3.1413     2.5025     3.2586     4.6428 
   H  52    5.2254     4.2511     3.8448     3.1472     3.0812     5.3115 
   H  53    3.5296     3.6507     4.3159     4.8033     6.5719     2.8333 
   H  54    4.4011     4.4061     4.8908     5.4554     7.4165     3.3660 
   H  55    4.4028     4.0764     4.3153     4.9536     7.2447     2.7974 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.7883     0.0000 
   H  33    4.1455     4.0307     0.0000 
   H  34    3.5518     3.2575     0.7983     0.0000 
   H  35    3.4560     2.6223     1.8233     1.0879     0.0000 
   H  36    3.7756     2.5517     2.5979     1.9060     0.8294     0.0000 
   H  37    4.6052     5.0440     1.5715     2.2090     3.2969     4.1108 
   H  38    4.5179     4.6707     0.8295     1.5715     2.6385     3.4250 
   H  39    3.7640     2.2244     3.4278     2.6951     1.6106     0.8638 
   H  40    3.4236     1.6983     4.0124     3.2340     2.2066     1.6106 
   H  41    2.3877     3.8670     3.6599     3.5111     4.1007     4.7817 
   H  42    3.0529     4.6271     4.2603     4.2055     4.8632     5.5633 
   H  43    1.8848     0.2791     4.3078     3.5325     2.8726     2.7530 
   H  44    1.4196     1.0129     4.7838     4.0532     3.5601     3.5581 
   H  45    0.6451     1.1573     4.1219     3.4469     3.1585     3.3553 
   H  46    1.6650     2.8183     2.9538     2.6097     3.0318     3.6676 
   H  47    1.6143     3.2011     3.8021     3.4862     3.8721     4.4611 
   H  48    2.4780     3.9640     3.7068     3.5753     4.1802     4.8666 
   H  49    5.2993     6.2306     3.3813     3.9142     4.9782     5.8072 
   H  50    4.9349     5.6799     2.5919     3.1587     4.2357     5.0619 
   H  51    3.9255     5.4780     4.6610     4.7380     5.5055     6.2475 
   H  52    4.6278     6.0944     4.7561     4.9616     5.8313     6.6121 
   H  53    3.6298     1.8578     4.9784     4.1886     3.1962     2.6208 
   H  54    4.1523     2.4817     5.8535     5.0622     4.0727     3.4794 
   H  55    3.5448     2.0758     5.8686     5.0706     4.1852     3.7346 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7982     0.0000 
   H  39    4.9016     4.2478     0.0000 
   H  40    5.3923     4.8052     0.8294     0.0000 
   H  41    3.2327     3.5622     5.1700     5.1662     0.0000 
   H  42    3.5781     4.0393     5.9668     5.9613     0.7982     0.0000 
   H  43    5.3203     4.9498     2.3548     1.7483     4.0586     4.8061 
   H  44    5.5930     5.3350     3.2230     2.6212     3.7926     4.4723 
   H  45    4.7943     4.5999     3.2376     2.8273     2.9384     3.6443 
   H  46    3.0364     3.1031     4.0253     4.0277     1.1468     1.9451 
   H  47    3.6902     3.8737     4.7332     4.6246     0.7932     1.4478 
   H  48    3.2389     3.5887     5.2612     5.2615     0.0971     0.7057 
   H  49    1.8377     2.6359     6.5387     6.9177     3.2052     3.1135 
   H  50    1.0396     1.8377     5.8172     6.2398     3.0951     3.2053 
   H  51    3.7027     4.2946     6.7121     6.7595     1.6134     0.8728 
   H  52    3.5766     4.2637     7.1494     7.2727     2.2523     1.6134 
   H  53    6.2997     5.7532     1.8083     1.0112     5.6820     6.4574 
   H  54    7.1580     6.6242     2.6448     1.8786     6.3481     7.1031 
   H  55    7.0424     6.5885     2.9851     2.1566     5.8504     6.5723 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 
   H  46    3.0373     2.9328     2.0565     0.0000 
   H  47    3.3685     3.0308     2.1966     0.8768     0.0000 
   H  48    4.1553     3.8851     3.0325     1.2399     0.8768     0.0000 
   H  49    6.4891     6.5453     5.6772     3.6405     3.9277     3.1572 
   H  50    5.9473     6.0901     5.2414     3.2757     3.7258     3.0698 
   H  51    5.6643     5.3449     4.5139     2.7326     2.3178     1.5162 
   H  52    6.2976     6.0407     5.1905     3.2896     3.0140     2.1580 
   H  53    1.7492     2.4840     2.9867     4.5859     5.0476     5.7791 
   H  54    2.2988     2.8422     3.5118     5.2914     5.6672     6.4451 
   H  55    1.8313     2.1546     2.9292     4.8626     5.1247     5.9460 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7982     0.0000 
   H  51    2.7883     3.0943     0.0000 
   H  52    2.3066     2.7883     0.7983     0.0000 
   H  53    7.7387     7.0969     7.2951     7.8749     0.0000 
   H  54    8.5580     7.9341     7.9579     8.5745     0.8768     0.0000 
   H  55    8.3022     7.7335     7.4401     8.1000     1.2400     0.8768 

              H  55
              -----------
   H  55    0.0000 



ATOMIC CHARGES
   O   1   -0.2973902089
   O   2   -0.2974005830
   C   3   -0.0343471780
   C   4   -0.0318701795
   C   5   -0.0322391145
   C   6   -0.0194865514
   C   7   -0.0253772687
   C   8   -0.0489244522
   C   9   -0.0286893804
   C  10   -0.0464420749
   C  11    0.0228738949
   C  12   -0.0493942339
   C  13   -0.0487812115
   C  14   -0.0490520324
   C  15   -0.0427335521
   C  16   -0.0404176552
   C  17   -0.0586570100
   C  18   -0.0590254819
   C  19    0.0091532615
   C  20    0.0063405774
   C  21    0.1338913802
   C  22    0.1336684404
   C  23   -0.0057660599
   H  24    0.0306449274
   H  25    0.0308977480
   H  26    0.0308873064
   H  27    0.0268366273
   H  28    0.0268366273
   H  29    0.0310126333
   H  30    0.0270882683
   H  31    0.0270882683
   H  32    0.0382586756
   H  33    0.0268199205
   H  34    0.0268199205
   H  35    0.0268386914
   H  36    0.0268386914
   H  37    0.0268299076
   H  38    0.0268299076
   H  39    0.0272207396
   H  40    0.0272207396
   H  41    0.0274681993
   H  42    0.0274681993
   H  43    0.0235348450
   H  44    0.0235348450
   H  45    0.0235348450
   H  46    0.0235245192
   H  47    0.0235245192
   H  48    0.0235245192
   H  49    0.0344400715
   H  50    0.0344400715
   H  51    0.0341698934
   H  52    0.0341698934
   H  53    0.0305875509
   H  54    0.0305875509
   H  55    0.0305875509


BOND ANGLES
   4    3    5   C3   C3   C3    120.001
   4    3   12   C3   C3   C3    119.121
   4    3   24   C3   C3   HC     59.561
   5    3   12   C3   C3   C3    120.878
   5    3   24   C3   C3   HC    179.562
  12    3   24   C3   C3   HC     59.560
   3    4    6   C3   C3   C3    120.001
   3    4   13   C3   C3   C3    132.149
   3    4   25   C3   C3   HC     66.071
   6    4   13   C3   C3   C3    107.850
   6    4   25   C3   C3   HC    173.929
  13    4   25   C3   C3   HC     66.079
   3    5    7   C3   C3   C3    120.888
   3    5    8   C3   C3   C3    119.998
   3    5   26   C3   C3   HC     59.995
   7    5    8   C3   C3   C3    119.114
   7    5   26   C3   C3   HC    179.117
   8    5   26   C3   C3   HC     60.003
   4    6   10   C3   C3   C3    120.001
   4    6   11   C3   C3   C3    107.850
   4    6   17   C3   C3   C3    179.974
  10    6   11   C3   C3   C3    132.149
  10    6   17   C3   C3   C3     59.999
  11    6   17   C3   C3   C3     72.150
   5    7    9   C3   C3   C3    119.554
   5    7   16   C3   C3   C3    119.563
   5    7   18   C3   C3   C3     60.444
   9    7   16   C3   C3   C3    120.882
   9    7   18   C3   C3   C3    179.974
  16    7   18   C3   C3   C3     59.119
   5    8   10   C3   C3   C3    119.998
   5    8   27   C3   C3   HC    160.004
   5    8   28   C3   C3   HC     79.997
  10    8   27   C3   C3   HC     79.998
  10    8   28   C3   C3   HC    160.005
  27    8   28   HC   C3   HC     80.007
   7    9   14   C3   C3   C3    119.563
   7    9   19   C3   C3   C3    120.886
   7    9   29   C3   C3   HC    179.338
  14    9   19   C3   C3   C3    119.551
  14    9   29   C3   C3   HC     59.774
  19    9   29   C3   C3   HC     59.777
   6   10    8   C3   C3   C3    120.001
   6   10   30   C3   C3   HC     80.006
   6   10   31   C3   C3   HC    160.003
   8   10   30   C3   C3   HC    159.993
   8   10   31   C3   C3   HC     79.996
  30   10   31   HC   C3   HC     79.997
   6   11   15   C3   C3   C3    108.101
   6   11   21   C3   C3   C2    125.950
   6   11   32   C3   C3   HC     62.974
  15   11   21   C3   C3   C2    125.949
  15   11   32   C3   C3   HC    171.075
  21   11   32   C2   C3   HC     62.976
   3   12   14   C3   C3   C3    119.565
   3   12   33   C3   C3   HC    160.285
   3   12   34   C3   C3   HC     80.145
  14   12   33   C3   C3   HC     80.150
  14   12   34   C3   C3   HC    160.291
  33   12   34   HC   C3   HC     80.140
   4   13   15   C3   C3   C3    108.101
   4   13   35   C3   C3   HC     83.968
   4   13   36   C3   C3   HC    167.927
  15   13   35   C3   C3   HC    167.931
  15   13   36   C3   C3   HC     83.971
  35   13   36   HC   C3   HC     83.959
   9   14   12   C3   C3   C3    119.552
   9   14   37   C3   C3   HC     80.147
   9   14   38   C3   C3   HC    160.299
  12   14   37   C3   C3   HC    160.301
  12   14   38   C3   C3   HC     80.149
  37   14   38   HC   C3   HC     80.152
  11   15   13   C3   C3   C3    108.098
  11   15   39   C3   C3   HC    167.931
  11   15   40   C3   C3   HC     83.971
  13   15   39   C3   C3   HC     83.971
  13   15   40   C3   C3   HC    167.931
  39   15   40   HC   C3   HC     83.959
   7   16   20   C3   C3   C3    119.563
   7   16   41   C3   C3   HC     80.148
   7   16   42   C3   C3   HC    160.287
  20   16   41   C3   C3   HC    160.289
  20   16   42   C3   C3   HC     80.150
  41   16   42   HC   C3   HC     80.139
   6   17   43   C3   C3   HC     90.000
   6   17   44   C3   C3   HC    179.974
   6   17   45   C3   C3   HC     90.000
  43   17   44   HC   C3   HC     90.000
  43   17   45   HC   C3   HC    179.974
  44   17   45   HC   C3   HC     90.000
   7   18   46   C3   C3   HC     90.007
   7   18   47   C3   C3   HC    179.974
   7   18   48   C3   C3   HC     90.002
  46   18   47   HC   C3   HC     89.991
  46   18   48   HC   C3   HC    179.974
  47   18   48   HC   C3   HC     90.000
   9   19   22   C3   C3   C2    119.553
   9   19   49   C3   C3   HC    160.302
   9   19   50   C3   C3   HC     80.156
  22   19   49   C2   C3   HC     80.145
  22   19   50   C2   C3   HC    160.291
  49   19   50   HC   C3   HC     80.146
  16   20   22   C3   C3   C2    119.552
  16   20   51   C3   C3   HC     80.145
  16   20   52   C3   C3   HC    160.300
  22   20   51   C2   C3   HC    160.303
  22   20   52   C2   C3   HC     80.148
  51   20   52   HC   C3   HC     80.155
   1   21   11   O2   C2   C3    119.997
   1   21   23   O2   C2   C3    120.003
  11   21   23   C3   C2   C3    120.000
   2   22   19   O2   C2   C3    120.224
   2   22   20   O2   C2   C3    120.213
  19   22   20   C3   C2   C3    119.563
  21   23   53   C2   C3   HC     89.995
  21   23   54   C2   C3   HC    179.974
  21   23   55   C2   C3   HC     89.994
  53   23   54   HC   C3   HC     90.002
  53   23   55   HC   C3   HC    179.974
  54   23   55   HC   C3   HC     90.009


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


CHIRAL ATOMS
  11   21   23   55    179.974
  11   21   23   55    179.974
  11   21   23   55    179.974
  11   21   23   55    179.974
  11   21   23   55    179.974
  11   21   23   55    179.974
  11   21   23   55    179.974