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17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol ID: AN-45969
CAS:566-27-8
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1C2C3C(C(CC3)C(CCCC(C)C)C)(CCC2C2(C(=C1)CC(O)CC2)C)C	405
FORMULA: C27H46O2
MASS: 402.6529
EXACT MASS: 402.3497807
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.4149     0.0000 
   C   3    3.0316     6.1969     0.0000 
   C   4    2.0316     5.7704     1.0000     0.0000 
   C   5    1.7702     4.7858     1.7320     1.0000     0.0000 
   C   6    2.6838     4.1971     2.0000     1.7320     1.0000     0.0000 
   C   7    3.4619     7.1733     0.9941     1.6117     2.5575     2.9791 
   C   8    3.6414     5.7544     1.0000     1.7320     2.0000     1.7320 
   C   9    3.0693     3.1555     3.0415     2.6902     1.7760     1.0416 
   C  10    1.9587     6.5758     1.6117     0.9941     1.8227     2.6955 
   C  11    3.5023     4.7666     1.7320     2.0000     1.7320     1.0000 
   C  12    2.9466     7.3784     1.6094     1.6094     2.5961     3.2999 
   C  13    1.0000     4.5718     2.6798     1.7603     1.0416     1.7760 
   C  14    4.4611     7.9232     1.7763     2.5818     3.4782     3.7443 
   C  15    4.0316     6.7459     1.0000     2.0000     2.6457     2.6457 
   C  16    2.7152     2.7889     3.6766     3.0693     2.0693     1.8001 
   C  17    4.1540     2.7889     3.6913     3.5694     2.7597     1.8378 
   C  18    1.7702     3.6451     3.5322     2.7088     1.8002     2.0694 
   C  19    3.6645     3.7537     2.6826     2.6801     2.0281     1.0282 
   C  20    3.6079     1.8082     4.7386     4.1543     3.1543     2.7996 
   C  21    4.7995     1.8081     4.7502     4.5413     3.6509     2.8243 
   C  22    5.0087     8.8639     2.6708     3.3251     4.2883     4.6690 
   C  23    4.5717     1.0000     5.1969     4.7851     3.8083     3.1971 
   C  24    5.0630     7.8300     2.0846     3.0569     3.7901     3.7928 
   C  25    6.0003     9.6379     3.5072     4.2573     5.1910     5.4721 
   C  26    6.6475    10.5679     4.3906     5.0512     6.0197     6.3815 
   C  27    7.6226    11.3578     5.2387     5.9650     6.9132     7.2019 
   C  28    8.3240    12.2796     6.1173     6.7802     7.7514     8.1022 
   C  29    7.9898    11.2929     5.3511     6.1855     7.0753     7.2272 
   H  30    1.4157     5.6444     1.6178     0.6200     0.9389     1.9004 
   H  31    1.2742     5.2175     1.8352     0.8696     0.6200     1.6200 
   H  32    2.6388     4.8170     1.3800     1.2347     0.8743     0.6200 
   H  33    3.7608     7.7622     1.6094     2.0957     3.0810     3.5765 
   H  34    4.0362     6.3624     1.0812     2.0295     2.5068     2.3450 
   H  35    4.2078     5.7675     1.5967     2.3450     2.5068     2.0295 
   H  36    1.3412     6.2017     1.9965     1.1149     1.6048     2.5790 
   H  37    2.0362     7.0255     2.1923     1.6056     2.3524     3.2737 
   H  38    4.1142     5.0108     2.0295     2.5068     2.3451     1.5967 
   H  39    3.7602     4.2398     2.3451     2.5068     2.0295     1.0812 
   H  40    2.8909     7.6870     2.1908     1.9925     2.9160     3.7237 
   H  41    3.5435     7.9576     1.9925     2.1908     3.1878     3.8334 
   H  42    0.8755     5.1430     2.2468     1.2647     0.9087     1.8710 
   H  43    5.0808     8.4143     2.3460     3.1926     4.0679     4.2678 
   H  44    4.0756     7.2511     1.1766     2.0939     2.9083     3.0874 
   H  45    4.6516     7.1355     1.6200     2.6200     3.2380     3.1407 
   H  46    4.0823     6.2613     1.1766     2.0939     2.5121     2.2883 
   H  47    4.0815     3.4089     3.1964     3.2038     2.5128     1.5217 
   H  48    4.7386     2.9620     3.9855     3.9954     3.2628     2.2912 
   H  49    1.8858     3.7027     4.0814     3.2062     2.3594     2.6893 
   H  50    3.2396     4.2274     2.0783     2.0726     1.5150     0.5640 
   H  51    4.1131     4.2021     2.6319     2.8554     2.3900     1.4299 
   H  52    4.1389     3.3284     3.2928     3.2922     2.5884     1.6017 
   H  53    4.0412     1.5038     5.3514     4.7423     3.7439     3.4194 
   H  54    3.2514     2.2687     4.7847     4.0929     3.1088     2.9530 
   H  55    5.2060     2.2686     4.8036     4.7227     3.9040     2.9915 
   H  56    5.3530     1.5037     5.3640     5.1602     4.2630     3.4442 
   H  57    4.4715     8.5833     2.4079     2.9123     3.9027     4.3928 
   H  58    5.2348     9.3557     3.1632     3.7087     4.6971     5.1598 
   H  59    4.5504     0.8755     5.5292     5.0221     4.0256     3.5414 
   H  60    5.5414     8.4496     2.6323     3.5716     4.3577     4.4040 
   H  61    5.4946     7.8358     2.4672     3.4654     4.0955     3.9516 
   H  62    4.6182     7.2102     1.5906     2.5886     3.2415     3.1848 
   H  63    0.6199     5.4551     3.6515     2.6516     2.3301     3.1829 
   H  64    6.5597     9.9859     3.9457     4.7573     5.6602     5.8635 
   H  65    5.8515     9.1914     3.1592     3.9974     4.8811     5.0668 
   H  66    5.9577     0.6199     6.5315     6.1789     5.2125     4.5433 
   H  67    6.1412    10.2665     4.0696     4.6431     5.6300     6.0695 
   H  68    6.9199    11.0463     4.8509     5.4399     6.4258     6.8504 
   H  69    7.4536    11.4419     5.2642     5.9099     6.8843     7.2557 
   H  70    7.9147    12.0624     5.8701     6.4648     7.4513     7.8684 
   H  71    8.7880    12.8571     6.6793     7.3088     8.2891     8.6715 
   H  72    8.7583    12.5239     6.4153     7.1358     8.0881     8.3756 
   H  73    8.5561    11.9128     5.9594     6.7800     7.6799     7.8447 
   H  74    8.2701    11.2970     5.5115     6.3973     7.2435     7.3118 
   H  75    7.4321    10.6731     4.7460     5.5966     6.4736     6.6102 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8227     0.0000 
   C   9    4.0195     2.6798     0.0000 
   C  10    1.6094     2.5575     3.5939     0.0000 
   C  11    2.6955     1.0000     1.7603     2.9791     0.0000 
   C  12    0.9940     2.5961     4.2916     0.9940     3.2999     0.0000 
   C  13    3.3655     3.0415     2.0694     2.1807     2.6902     3.1354 
   C  14    1.0000     2.2532     4.7781     2.5787     3.2418     1.7763 
   C  15    1.1742     1.0000     3.6420     2.4914     2.0000     2.1425 
   C  16    4.5906     3.5321     1.0416     3.8053     2.7087     4.6548 
   C  17    4.6843     3.0639     1.0850     4.5296     2.0647     5.1179 
   C  18    4.3177     3.6767     1.8002     3.2206     3.0693     4.1648 
   C  19    3.6713     2.0349     0.9999     3.6683     1.0349     4.1641 
   C  20    5.6671     4.5103     1.8501     4.8737     3.6103     5.7373 
   C  21    5.7443     4.1487     1.8751     5.4655     3.1493     6.1240 
   C  22    1.7321     3.2470     5.7096     3.0519     4.2280     2.0846 
   C  23    6.1739     4.7672     2.1555     5.6125     3.7859     6.3944 
   C  24    1.7321     2.0895     4.7681     3.3235     3.0636     2.6708 
   C  25    2.6458     3.9113     6.5018     4.0464     4.9112     3.0843 
   C  26    3.4642     4.8748     7.4191     4.6944     5.8725     3.7017 
   C  27    4.3589     5.6141     8.2289     5.6654     6.6128     4.6765 
   C  28    5.1961     6.5562     9.1369     6.3843     7.5562     5.3906 
   C  29    4.5826     5.5504     8.2231     6.0409     6.5273     5.0840 
   H  30    2.1134     2.3125     2.7098     0.9342     2.4175     1.8413 
   H  31    2.4647     2.3681     2.3345     1.3680     2.2883     2.2698 
   H  32    2.3611     1.2347     1.6615     2.2278     0.8743     2.7315 
   H  33    0.6200     2.4267     4.6136     1.8122     3.3150     0.9014 
   H  34    1.5645     0.6199     3.2996     2.6824     1.5967     2.4828 
   H  35    2.3101     0.6199     2.8384     3.1755     1.0812     3.1597 
   H  36    2.1907     2.8393     3.3571     0.6200     3.0650     1.6056 
   H  37    1.9925     3.1606     4.1270     0.6201     3.5979     1.1150 
   H  38    2.9036     1.0813     2.2029     3.4519     0.6200     3.6387 
   H  39    3.3146     1.5968     1.4308     3.4999     0.6200     3.8922 
   H  40    1.6056     3.1878     4.6704     1.1149     3.8334     0.6200 
   H  41    1.1149     2.9160     4.8459     1.6056     3.7237     0.6200 
   H  42    2.8270     2.7790     2.4330     1.5626     2.6361     2.5268 
   H  43    1.6201     2.6776     5.2889     3.1893     3.6776     2.3460 
   H  44    0.7680     1.5679     4.1140     2.3277     2.5558     1.7543 
   H  45    1.6203     1.4158     4.0935     3.0739     2.3715     2.6143 
   H  46    1.7136     0.5572     3.2206     2.7865     1.4955     2.6214 
   H  47    4.1805     2.4937     1.1539     4.1897     1.5059     4.6906 
   H  48    4.9644     3.2386     1.6818     4.9771     2.2740     5.4887 
   H  49    4.8164     4.2806     2.3594     3.5961     3.6893     4.5716 
   H  50    3.0710     1.5304     1.1765     3.0649     0.5844     3.5441 
   H  51    3.5808     1.8054     1.6199     3.8465     0.9046     4.2042 
   H  52    4.2773     2.5900     1.1766     4.2765     1.6030     4.7841 
   H  53    6.2722     5.1297     2.4641     5.4264     4.2239     6.3119 
   H  54    5.6643     4.6850     2.1344     4.7116     3.8552     5.6264 
   H  55    5.7911     4.0967     2.1702     5.6830     3.1177     6.2630 
   H  56    6.3579     4.7394     2.4873     6.0805     3.7426     6.7440 
   H  57    1.4156     3.1407     5.4320     2.5146     4.0759     1.5257 
   H  58    2.1829     3.8166     6.2010     3.2859     4.7828     2.2920 
   H  59    6.4855     5.1873     2.5171     5.7835     4.2300     6.6209 
   H  60    2.1115     2.7083     5.3855     3.7198     3.6834     2.9528 
   H  61    2.2901     2.2202     4.8661     3.8439     3.1134     3.2562 
   H  62    1.5201     1.4716     4.1513     3.0039     2.4438     2.5131 
   H  63    4.0610     4.2468     3.4254     2.5196     4.0539     3.4905 
   H  64    3.1512     4.2322     6.8775     4.6149     5.2266     3.6693 
   H  65    2.4060     3.4391     6.0805     3.9297     4.4355     3.0262 
   H  66    7.5192     6.0109     3.5106     7.0233     5.0122     7.7878 
   H  67    3.1021     4.6587     7.1111     4.2030     5.6429     3.2100 
   H  68    3.8917     5.4008     7.8915     4.9901     6.3927     3.9988 
   H  69    4.3319     5.7415     8.2934     5.5115     6.7403     4.5176 
   H  70    4.9156     6.3912     8.9088     5.9976     7.3875     5.0097 
   H  71    5.7415     7.1483     9.7091     6.8656     8.1479     5.8755 
   H  72    5.5323     6.7742     9.4006     6.8058     7.7710     5.8130 
   H  73    5.1725     6.1703     8.8423     6.6015     7.1474     5.6328 
   H  74    4.8213     5.6010     8.2803     6.3421     6.5509     5.4145 
   H  75    4.0019     4.9307     7.6041     5.4932     5.9074     4.5535 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3421     0.0000 
   C  15    3.6421     1.2825     0.0000 
   C  16    1.8002     5.4527     4.4288     0.0000 
   C  17    3.1542     5.3028     4.0634     1.8499     0.0000 
   C  18    1.0417     5.2660     4.4288     1.0417     2.7996     0.0000 
   C  19    2.7062     4.2716     3.0348     2.0416     1.0313     2.7114 
   C  20    2.7917     6.5116     5.4453     1.0850     2.1555     1.8377 
   C  21    3.8200     6.3848     5.1484     2.1555     1.0850     3.1972 
   C  22    5.0540     1.0000     2.2825     6.3204     6.2826     6.0329 
   C  23    3.6752     6.9249     5.7550     1.8750     1.8750     2.8242 
   C  24    4.7636     1.0000     1.1603     5.5836     5.0938     5.5817 
   C  25    6.0058     1.7321     2.9114     7.1837     6.9748     6.9630 
   C  26    6.7645     2.6458     3.8783     8.0511     7.9372     7.7555 
   C  27    7.6997     3.4641     4.6159     8.9150     8.6703     8.6738 
   C  28    8.4837     4.3589     5.5562     9.7823     9.6190     9.4815 
   C  29    7.9450     3.6056     4.5835     8.9957     8.5441     8.8690 
   H  30    1.3014     3.1090     2.6173     2.8711     3.6964     2.3237 
   H  31    0.9027     3.4465     2.8249     2.4392     3.3551     1.9017 
   H  32    1.8834     3.1299     2.0699     2.3602     2.3872     2.4427 
   H  33    3.8025     0.9060     1.6699     5.1393     5.3007     4.7934 
   H  34    3.5371     1.7470     0.4682     4.1446     3.6464     4.2421 
   H  35    3.5408     2.5369     1.2647     3.7860     2.9980     4.0730 
   H  36    1.6841     3.1769     2.9546     3.4131     4.3641     2.7210 
   H  37    2.5111     2.8781     3.0057     4.2380     5.0969     3.5442 
   H  38    3.3102     3.2709     1.9884     3.2096     2.2286     3.6572 
   H  39    2.8551     3.8489     2.5913     2.4600     1.4836     3.0207 
   H  40    3.2735     2.2906     2.7621     4.9200     5.5597     4.3151 
   H  41    3.7553     1.5282     2.2673     5.2539     5.6253     4.7835 
   H  42    0.6200     3.8190     3.2399     2.3553     3.4951     1.6617 
   H  43    4.9523     0.6201     1.6776     6.0088     5.7406     5.8626 
   H  44    3.8344     0.6861     0.6200     4.8254     4.6175     4.7081 
   H  45    4.2474     1.3088     0.6200     4.9395     4.3937     5.0045 
   H  46    3.5490     1.8942     0.6200     4.0881     3.5314     4.2227 
   H  47    3.0993     4.7447     3.4884     2.1343     0.6200     2.9530 
   H  48    3.7410     5.4907     4.2197     2.4640     0.6200     3.4194 
   H  49    1.4559     5.7847     5.0037     1.4559     3.2966     0.6200 
   H  50    2.3401     3.7179     2.5185     2.1336     1.6133     2.5714 
   H  51    3.1959     4.0507     2.7750     2.6616     1.4133     3.3022 
   H  52    3.1528     4.8414     3.5842     2.1336     0.5415     2.9765 
   H  53    3.2987     7.1258     6.0651     1.6818     2.6638     2.2911 
   H  54    2.5516     6.5589     5.5710     1.1539     2.6563     1.5216 
   H  55    4.2107     6.3499     5.0838     2.6562     1.1538     3.6892 
   H  56    4.3869     6.9832     5.7373     2.6637     1.6817     3.6971 
   H  57    4.5927     1.0812     2.2615     5.9635     6.0921     5.5972 
   H  58    5.3866     1.5967     2.8737     6.7549     6.8235     6.3936 
   H  59    3.7307     7.2855     6.1582     1.9783     2.4295     2.7803 
   H  60    5.3070     1.1766     1.7612     6.1900     5.7100     6.1558 
   H  61    5.1064     1.6200     1.4714     5.7511     5.0599     5.8551 
   H  62    4.2412     1.1766     0.5992     4.9804     4.4784     5.0185 
   H  63    1.4157     5.0579     4.6515     2.8973     4.5035     1.8699 
   H  64    6.5156     2.1829     3.2412     7.6107     7.2758     7.4487 
   H  65    5.7576     1.4156     2.4457     6.8175     6.4893     6.6749 
   H  66    5.0828     8.2218     7.0100     3.2843     2.9665     4.1937 
   H  67    6.3188     2.4059     3.6830     7.6847     7.6981     7.3280 
   H  68    7.1142     3.1512     4.4124     8.4783     8.4539     8.1247 
   H  69    7.6099     3.5192     4.7431     8.9212     8.8050     8.6092 
   H  70    8.1329     4.1517     5.3964     9.5034     9.4514     9.1465 
   H  71    8.9914     4.9340     6.1487    10.3320    10.2121     9.9998 
   H  72    8.8642     4.6403     5.7787    10.0917     9.8230     9.8443 
   H  73    8.5377     4.2048     5.2019     9.6103     9.1628     9.4707 
   H  74    8.1552     3.8242     4.6720     9.1006     8.5240     9.0436 
   H  75    7.3569     3.0148     3.9656     8.3819     7.9257     8.2701 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.7604     0.0000 
   C  21    2.1149     1.8751     0.0000 
   C  22    5.2525     7.3942     7.3614     0.0000 
   C  23    2.7880     1.0850     1.0850     7.8640     0.0000 
   C  24    4.0832     6.5890     6.1736     1.7320     6.8488     0.0000 
   C  25    5.9461     8.2437     8.0598     1.0000     8.6418     2.0000 
   C  26    6.9064     9.1231     9.0213     1.7320     9.5691     3.0000 
   C  27    7.6462     9.9757     9.7546     2.6457    10.3635     3.6054 
   C  28    8.5911    10.8529    10.7040     3.4640    11.2823     4.5825 
   C  29    7.5426    10.0263     9.6176     2.9999    10.3128     3.4640 
   H  30    2.9190     3.9403     4.5847     3.7659     4.6858     3.6538 
   H  31    2.6481     3.5057     4.2035     4.1521     4.2648     3.9141 
   H  32    1.4508     3.3931     3.4122     4.0494     3.8170     3.2276 
   H  33    4.2901     6.2215     6.3572     1.2581     6.7642     1.8698 
   H  34    2.6250     5.1295     4.7305     2.7464     5.3786     1.4719 
   H  35    2.0179     4.6880     4.0692     3.5336     4.8059     2.1180 
   H  36    3.5983     4.4530     5.2274     3.6718     5.2649     3.8727 
   H  37    4.2641     5.2819     6.0021     3.1661     6.0820     3.7227 
   H  38    1.2897     4.0302     3.2916     4.2709     4.0633     2.9026 
   H  39    0.4944     3.2385     2.5661     4.8395     3.2796     3.6105 
   H  40    4.6429     5.9885     6.5312     2.3888     6.7193     3.2338 
   H  41    4.6442     6.3381     6.6533     1.5660     6.9684     2.5122 
   H  42    2.8842     3.3831     4.2667     4.4834     4.2209     4.3200 
   H  43    4.7124     7.0557     6.8255     0.8743     7.4201     0.8743 
   H  44    3.5863     5.8721     5.7001     1.6800     6.2542     1.0001 
   H  45    3.3857     5.9260     5.4730     2.2410     6.1574     0.7008 
   H  46    2.5156     5.0586     4.6140     2.8925     5.2814     1.5688 
   H  47    0.5273     2.6563     1.6817     5.7334     2.4872     4.4933 
   H  48    1.3253     2.6638     1.1539     6.4856     2.1702     5.1707 
   H  49    3.3042     1.9325     3.5499     6.5099     3.0018     6.1493 
   H  50    0.6200     3.0263     2.6800     4.6855     3.2376     3.6172 
   H  51    0.6200     3.3506     2.4638     5.0483     3.2735     3.7307 
   H  52    0.6200     2.6171     1.5913     5.8303     2.4150     4.5859 
   H  53    3.3506     0.6200     2.1702     8.0015     1.1539     7.2090 
   H  54    3.1132     0.6200     2.4873     7.3961     1.6817     6.7285 
   H  55    2.1210     2.4873     0.6200     7.3419     1.6818     6.0435 
   H  56    2.7120     2.1701     0.6199     7.9642     1.1539     6.7414 
   H  57    5.0729     7.0460     7.1567     0.6200     7.5846     2.0295 
   H  58    5.7971     7.8363     7.8963     0.6200     8.3561     2.3451 
   H  59    3.2714     0.9440     1.7050     8.1990     0.6200     7.2767 
   H  60    4.7018     7.2023     6.7884     1.5200     7.4687     0.6199 
   H  61    4.0866     6.7116     6.1214     2.2900     6.8745     0.6200 
   H  62    3.4650     5.9770     5.5597     2.1114     6.2287     0.6200 
   H  63    4.1208     3.6566     5.0418     5.5687     4.6841     5.6787 
   H  64    6.2566     8.6556     8.3585     1.5967     8.9960     2.1942 
   H  65    5.4673     7.8599     7.5731     1.0812     8.2007     1.4331 
   H  66    3.9802     2.3705     1.8988     9.1820     1.4158     8.0591 
   H  67    6.6680     8.7648     8.7766     1.4155     9.2665     2.9560 
   H  68    7.4227     9.5574     9.5354     2.1828    10.0463     3.5888 
   H  69    7.7747     9.9946     9.8895     2.6009    10.4432     3.8241 
   H  70    8.4203    10.5821    10.5348     3.1995    11.0627     4.5067 
   H  71    9.1828    11.4070    11.2970     4.0130    11.8585     5.1927 
   H  72    8.8024    11.1518    10.9059     3.8121    11.5312     4.7390 
   H  73    8.1623    10.6434    10.2355     3.5505    10.9328     4.0841 
   H  74    7.5445    10.1074     9.5842     3.3532    10.3299     3.5191 
   H  75    6.9231     9.4097     9.0001     2.4825     9.6928     2.8440 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.7320     1.0000     0.0000 
   C  28    2.6457     1.7320     1.0000     0.0000 
   C  29    2.0000     1.7320     1.0000     1.7320     0.0000 
   H  30    4.7309     5.4678     6.4106     7.1841     6.6918     0.0000 
   H  31    5.1033     5.8656     6.7976     7.5874     7.0463     0.4356 
   H  32    4.8599     5.7637     6.5909     7.4861     6.6379     1.5645 
   H  33    2.2404     2.9633     3.9009     4.6882     4.2299     2.5098 
   H  34    3.3387     4.3171     5.0240     5.9775     4.9351     2.6457 
   H  35    4.0726     5.0632     5.7214     6.6921     5.5484     2.9128 
   H  36    4.6664     5.3070     6.2814     6.9889     6.6604     0.6793 
   H  37    4.1638     4.6986     5.6913     6.3348     6.1615     1.4180 
   H  38    4.8486     5.8353     6.5052     7.4739     6.3280     2.9791 
   H  39    5.4998     6.4695     7.1890     8.1417     7.0642     2.8418 
   H  40    3.3727     3.8515     4.8480     5.4737     5.3585     2.0490 
   H  41    2.5583     3.1083     4.0932     4.7823     4.5530     2.4598 
   H  42    5.4492     6.1814     7.1275     7.8941     7.4080     0.7183 
   H  43    1.2347     2.2146     2.9435     3.8786     3.0074     3.7275 
   H  44    2.3882     3.3249     4.1153     5.0286     4.1791     2.6746 
   H  45    2.6664     3.6632     4.3019     5.2740     4.1575     3.2372 
   H  46    3.4667     4.4493     5.1427     6.1012     5.0319     2.7048 
   H  47    6.3960     7.3667     8.0810     9.0367     7.9360     3.4219 
   H  48    7.1110     8.0920     8.7740     9.7415     8.5774     4.1871 
   H  49    7.4595     8.2195     9.1555     9.9367     9.3901     2.7526 
   H  50    5.4171     6.3621     7.1321     8.0620     7.0801     2.3551 
   H  51    5.6632     6.6444     7.3303     8.2952     7.1584     3.2024 
   H  52    6.4913     7.4626     8.1751     9.1316     8.0264     3.5019 
   H  53    8.8578     9.7317    10.5897    11.4624    10.6458     4.4969 
   H  54    8.2848     9.1279    10.0126    10.8598    10.1245     3.7926 
   H  55    7.9805     8.9594     9.6464    10.6129     9.4475     4.8424 
   H  56    8.6470     9.6142    10.3331    11.2887    10.1713     5.1942 
   H  57    1.5968     2.1829     3.1512     3.8916     3.5889     3.2926 
   H  58    1.0813     1.4156     2.4059     3.1021     2.9561     4.0856 
   H  59    9.0134     9.9190    10.7425    11.6424    10.7366     4.8494 
   H  60    1.4956     2.4825     3.0148     4.0019     2.8441     4.1487 
   H  61    2.3716     3.3533     3.8241     4.8212     3.5191     4.0790 
   H  62    2.5558     3.5505     4.2047     5.1723     4.0841     3.2026 
   H  63    6.5651     7.1782     8.1619     8.8342     8.5604     2.0352 
   H  64    0.6199     1.0812     1.4156     2.4059     1.4332     5.2589 
   H  65    0.6200     1.5967     2.1828     3.1511     2.1943     4.5193 
   H  66    9.9182    10.8665    11.6249    12.5638    11.5104     6.0988 
   H  67    1.0812     0.6200     1.5968     2.1829     2.3451     5.0175 
   H  68    1.5967     0.6200     1.0813     1.4156     2.0296     5.8127 
   H  69    1.8397     0.8743     0.6200     0.8742     1.6199     6.3101 
   H  70    2.5121     1.5200     1.1766     0.6199     2.1114     6.8315 
   H  71    3.2379     2.2900     1.6200     0.6200     2.2900     7.6900 
   H  72    2.9083     2.1114     1.1766     0.6200     1.5200     7.5713 
   H  73    2.5558     2.1115     1.1766     1.5200     0.6200     7.2759 
   H  74    2.3716     2.2901     1.6200     2.2901     0.6200     6.9332 
   H  75    1.4956     1.5201     1.1766     2.1115     0.6200     6.1149 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.4140     0.0000 
   H  33    2.9025     2.9620     0.0000 
   H  34    2.7844     1.8169     2.1059     0.0000 
   H  35    2.9347     1.6663     2.8810     0.7970     0.0000 
   H  36    1.0240     2.2292     2.4310     3.0748     3.4559     0.0000 
   H  37    1.8204     2.8336     2.0163     3.2418     3.7755     0.8294 
   H  38    2.8846     1.4767     3.5075     1.5278     0.7847     3.6040 
   H  39    2.6359     1.2868     3.9343     2.1652     1.5278     3.5128 
   H  40    2.4829     3.1937     1.3847     3.1005     3.7639     1.6106 
   H  41    2.8863     3.2427     0.6504     2.6771     3.4235     2.2066 
   H  42    0.4185     1.7677     3.2266     3.2027     3.3365     1.0721 
   H  43    4.0597     3.6631     1.4478     2.1051     2.8499     3.7920 
   H  44    2.9613     2.4801     1.1136     1.0878     1.8847     2.8726 
   H  45    3.4414     2.6008     1.9788     0.7967     1.4195     3.5601 
   H  46    2.8212     1.7852     2.2596     0.1546     0.6450     3.1585 
   H  47    3.1305     1.9772     4.8002     3.0592     2.3877     4.1007 
   H  48    3.8732     2.7732     5.5844     3.7749     3.0529     4.8632 
   H  49    2.3581     3.0494     5.2581     4.8361     4.6889     3.0433 
   H  50    2.1267     0.8384     3.6877     2.1454     1.6650     3.0316 
   H  51    2.9976     1.6439     4.1981     2.3274     1.6143     3.8720 
   H  52    3.2048     2.0678     4.8970     3.1540     2.4781     4.1802 
   H  53    4.0613     4.0112     6.8198     5.7491     5.2994     4.9782 
   H  54    3.3590     3.5012     6.1867     5.2961     4.9348     4.2356 
   H  55    4.4900     3.5316     6.4104     4.6428     3.9256     5.5055 
   H  56    4.8074     4.0310     6.9721     5.3114     4.6278     5.8313 
   H  57    3.6987     3.7758     0.8250     2.7268     3.5230     3.1303 
   H  58    4.4943     4.5406     1.6163     3.3406     4.1330     3.8954 
   H  59    4.4174     4.1564     7.0583     5.8053     5.2789     5.3819 
   H  60    4.4386     3.8308     2.0759     2.0915     2.7256     4.2999 
   H  61    4.2963     3.4360     2.4817     1.6190     2.0690     4.3637 
   H  62    3.4217     2.6320     1.8578     0.8526     1.5201     3.5034 
   H  63    1.8795     3.2044     4.3314     4.6529     4.8037     1.9004 
   H  64    5.6157     5.2624     2.8027     3.6315     4.3121     5.2337 
   H  65    4.8619     4.4668     2.1314     2.8430     3.5417     4.5426 
   H  66    5.6795     5.1586     8.1197     6.6052     5.9631     6.6807 
   H  67    5.4281     5.4495     2.5491     4.1411     4.9173     4.8062 
   H  68    6.2245     6.2306     3.3453     4.8616     5.6225     5.5890 
   H  69    6.7141     6.6378     3.8163     5.1764     5.9118     6.1173 
   H  70    7.2455     7.2488     4.3706     5.8369     6.5823     6.5903 
   H  71    8.1005     8.0535     5.2131     6.5757     7.2980     7.4613 
   H  72    7.9631     7.7658     5.0621     6.1776     6.8566     7.4181 
   H  73    7.6372     7.2537     4.7960     5.5551     6.1664     7.2215 
   H  74    7.2655     6.7417     4.5338     4.9810     5.5299     6.9575 
   H  75    6.4608     6.0230     3.6814     4.3152     4.9310     6.1109 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.0711     0.0000 
   H  39    4.1120     0.7971     0.0000 
   H  40    0.8638     4.2101     4.4078     0.0000 
   H  41    1.6106     3.9911     4.3334     0.8294     0.0000 
   H  42    1.9014     3.2443     2.9295     2.6536     3.1467     0.0000 
   H  43    3.4588     3.6207     4.2651     2.8119     2.0043     4.4359 
   H  44    2.7530     2.5979     3.1629     2.3548     1.7483     3.3577 
   H  45    3.5581     2.2036     2.9108     3.2230     2.6212     3.8574 
   H  46    3.3553     1.3883     2.0480     3.2376     2.8273     3.2385 
   H  47    4.7817     1.6127     0.8972     5.1700     5.1662     3.3379 
   H  48    5.5633     2.2688     1.6543     5.9668     5.9613     4.0462 
   H  49    3.8386     4.2765     3.6310     4.6539     5.1912     2.0461 
   H  50    3.6675     1.0965     0.5206     4.0252     4.0276     2.4110 
   H  51    4.4610     0.8308     0.3620     4.7331     4.6245     3.2879 
   H  52    4.8666     1.7009     0.9934     5.2612     5.2615     3.4048 
   H  53    5.8072     4.6298     3.8350     6.5388     6.9177     3.9063 
   H  54    5.0618     4.3350     3.5643     5.8171     6.2397     3.1679 
   H  55    6.2475     3.1413     2.5026     6.7121     6.7595     4.6031 
   H  56    6.6121     3.8448     3.1472     7.1494     7.2727     4.8552 
   H  57    2.5744     4.2081     4.6956     1.7764     0.9643     4.0028 
   H  58    3.2854     4.8582     5.3991     2.4445     1.6932     4.7932 
   H  59    6.2095     4.5599     3.7658     6.8981     7.2126     4.3153 
   H  60    4.0508     3.5100     4.2273     3.4585     2.6699     4.8354 
   H  61    4.2800     2.8318     3.5967     3.8330     3.1274     4.7111 
   H  62    3.4750     2.3017     2.9948     3.1180     2.5025     3.8357 
   H  63    2.5034     4.6712     4.2641     3.3672     4.0701     1.4685 
   H  64    4.7610     5.0966     5.7925     3.9824     3.1624     5.9754 
   H  65    4.1377     4.3244     5.0071     3.4145     2.5853     5.2319 
   H  66    7.4975     5.1884     4.4488     8.1272     8.3527     5.6353 
   H  67    4.1593     5.6689     6.2531     3.3020     2.5997     5.7227 
   H  68    4.9221     6.3869     6.9975     4.0601     3.3848     6.5164 
   H  69    5.4717     6.6882     7.3341     4.6128     3.9108     7.0199 
   H  70    5.9015     7.3552     7.9870     5.0377     4.3925     7.5323 
   H  71    6.7774     8.0783     8.7378     5.9136     5.2600     8.3941 
   H  72    6.7972     7.6413     8.3399     5.9426     5.2170     8.2867 
   H  73    6.6942     6.9452     7.6834     5.8748     5.0836     7.9934 
   H  74    6.5135     6.2958     7.0572     5.7401     4.9193     7.6427 
   H  75    5.6469     5.7115     6.4452     4.8665     4.0480     6.8289 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.1838     0.0000 
   H  45    1.4668     0.8768     0.0000 
   H  46    2.2352     1.2400     0.8768     0.0000 
   H  47    5.1614     4.0586     3.7926     2.9384     0.0000 
   H  48    5.8791     4.8061     4.4723     3.6443     0.7982     0.0000 
   H  49    6.3900     5.2522     5.5889     4.8225     3.5110     3.9143 
   H  50    4.1893     3.0372     2.9328     2.0565     1.1470     1.9452 
   H  51    4.4313     3.3684     3.0307     2.1965     0.7933     1.4479 
   H  52    5.2567     4.1553     3.8851     3.0325     0.0971     0.7057 
   H  53    7.6729     6.4892     6.5454     5.6773     3.2053     3.1136 
   H  54    7.1277     5.9472     6.0900     5.2413     3.0951     3.2053 
   H  55    6.7477     5.6643     5.3449     4.5139     1.6134     0.8728 
   H  56    7.4123     6.2976     6.0407     5.1905     2.2523     1.6134 
   H  57    1.2869     1.6436     2.3864     2.8803     5.5747     6.3498 
   H  58    1.4767     2.2604     2.8598     3.4893     6.2883     7.0509 
   H  59    7.8047     6.6273     6.5944     5.7180     3.0253     2.7737 
   H  60    0.6950     1.4777     1.3166     2.1883     5.1073     5.7754 
   H  61    1.4157     1.5273     0.8590     1.6633     4.4445     5.0621 
   H  62    1.3471     0.7650     0.1322     0.9496     3.8811     4.5701 
   H  63    5.6766     4.6888     5.2715     4.6965     4.5007     5.1072 
   H  64    1.6021     2.7854     2.8932     3.7445     6.6811     7.3649 
   H  65    0.8135     1.9925     2.1230     2.9601     5.8984     6.5929 
   H  66    8.6868     7.5417     7.3595     6.4941     3.5762     3.0129 
   H  67    2.1012     3.0908     3.5652     4.2831     7.1478     7.8966 
   H  68    2.7751     3.8370     4.2374     4.9986     7.8942     8.6321 
   H  69    3.0714     4.1967     4.5021     5.3057     8.2310     8.9501 
   H  70    3.7346     4.8351     5.1785     5.9693     8.8842     9.6118 
   H  71    4.4726     5.6098     5.8815     6.7017     9.6338    10.3445 
   H  72    4.1123     5.2884     5.4391     6.2919     9.2286     9.9085 
   H  73    3.6137     4.7901     4.7773     5.6519     8.5541     9.1917 
   H  74    3.2069     4.3356     4.1871     5.0622     7.9085     8.5123 
   H  75    2.4081     3.5714     3.5378     4.4120     7.3184     7.9640 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.1889     0.0000 
   H  51    3.9038     0.8768     0.0000 
   H  52    3.5262     1.2400     0.8768     0.0000 
   H  53    2.2402     3.6406     3.9278     3.1573     0.0000 
   H  54    1.4437     3.2756     3.7258     3.0698     0.7983     0.0000 
   H  55    4.0886     2.7327     2.3179     1.5162     2.7884     3.0943 
   H  56    3.9907     3.2897     3.0140     2.1580     2.3067     2.7883 
   H  57    6.0451     4.4797     4.9395     5.6718     7.6435     7.0052 
   H  58    6.8374     5.2163     5.6219     6.3854     8.4358     7.8013 
   H  59    2.8277     3.6616     3.7966     2.9608     0.6739     1.3988 
   H  60    6.7129     4.2368     4.3399     5.1993     7.8223     7.3316 
   H  61    6.4432     3.6919     3.6576     4.5321     7.3288     6.9045 
   H  62    5.5975     2.9977     3.1256     3.9743     6.5968     6.1287 
   H  63    1.7750     3.7460     4.6086     4.5495     4.0125     3.2145 
   H  64    7.9632     5.7589     5.9238     6.7744     9.2733     8.7292 
   H  65    7.1990     4.9640     5.1482     5.9924     8.4780     7.9392 
   H  66    4.2895     4.5044     4.3620     3.4875     2.1171     2.8673 
   H  67    7.7680     6.0998     6.4560     7.2446     9.3661     8.7354 
   H  68    8.5622     6.8639     7.1868     7.9907    10.1600     9.5319 
   H  69    9.0627     7.2339     7.5022     8.3266    10.6024     9.9931 
   H  70    9.5784     7.8694     8.1643     8.9802    11.1851    10.5571 
   H  71   10.4399     8.6465     8.8973     9.7290    12.0136    11.3975 
   H  72   10.3201     8.2968     8.4697     9.3219    11.7661    11.1888 
   H  73    9.9860     7.7000     7.7754     8.6442    11.2628    10.7370 
   H  74    9.5852     7.1186     7.1206     7.9959    10.7273    10.2424 
   H  75    8.7976     6.4602     6.5421     7.4090    10.0293     9.5131 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7983     0.0000 
   H  57    7.1879     7.7689     0.0000 
   H  58    7.9005     8.5042     0.7970     0.0000 
   H  59    2.2986     1.7129     7.8829     8.6659     0.0000 
   H  60    6.6481     7.3529     1.9809     2.0775     7.8956     0.0000 
   H  61    5.9306     6.6627     2.6367     2.8866     7.3399     0.8768 
   H  62    5.4422     6.1316     2.2546     2.7298     6.6579     1.2400 
   H  63    5.4969     5.5608     5.0148     5.7627     4.5801     6.1504 
   H  64    8.2377     8.9318     2.2063     1.6888     9.3946     1.5992 
   H  65    7.4650     8.1504     1.6888     1.4515     8.5976     0.8860 
   H  66    2.2133     1.4161     8.9343     9.6944     1.4685     8.6760 
   H  67    8.7550     9.3797     1.7320     0.9350     9.5875     2.5289 
   H  68    9.4955    10.1345     2.5291     1.7320    10.3750     3.0901 
   H  69    9.8190    10.4804     3.0176     2.2281    10.7929     3.2732 
   H  70   10.4787    11.1300     3.5532     2.7563    11.3968     3.9636 
   H  71   11.2152    11.8849     4.4026     3.6063    12.2083     4.6167 
   H  72   10.7813    11.4790     4.2936     3.5240    11.9154     4.1339 
   H  73   10.0611    10.7875     4.1207     3.4425    11.3561     3.4642 
   H  74    9.3757    10.1193     3.9640     3.4018    10.7795     2.9109 
   H  75    8.8348     9.5556     3.0901     2.5290    10.1171     2.2241 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    6.1141     5.2378     0.0000 
   H  64    2.4188     2.8002     7.1341     0.0000 
   H  65    1.7577     2.0229     6.4385     0.7970     0.0000 
   H  66    8.0193     7.4426     6.0271    10.2367     9.4472     0.0000 
   H  67    3.4017     3.4424     6.6546     1.4515     1.6888    10.5930 
   H  68    3.9640     4.1207     7.4234     1.6889     2.2063    11.3637 
   H  69    4.1252     4.3937     7.9681     1.7255     2.3954    11.7383 
   H  70    4.8188     5.0675     8.4049     2.4200     3.0828    12.3724 
   H  71    5.4399     5.7779     9.2808     3.0231     3.7599    13.1505 
   H  72    4.9027     5.3475     9.2852     2.5475     3.3355    12.7825 
   H  73    4.1309     4.7041     9.1191     2.0229     2.8003    12.1290 
   H  74    3.4641     4.1309     8.8554     1.7577     2.4188    11.4826 
   H  75    2.9109     3.4641     8.0109     0.8860     1.5993    10.8921 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.7971     0.0000 
   H  69    1.3135     0.5871     0.0000 
   H  70    1.8217     1.0254     0.6950     0.0000 
   H  71    2.6727     1.8777     1.4157     0.8768     0.0000 
   H  72    2.6421     1.9301     1.3470     1.2400     0.8768     0.0000 
   H  73    2.7299     2.2546     1.7345     2.0379     1.9720     1.1120 
   H  74    2.8867     2.6368     2.2400     2.7145     2.8059     1.9721 
   H  75    2.0775     1.9809     1.7346     2.3521     2.7145     2.0380 

              H  73      H  74      H  75
              ---------------------------------
   H  73    0.0000 
   H  74    0.8769     0.0000 
   H  75    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3874664056
   O   2   -0.3914738413
   C   3   -0.0258031100
   C   4   -0.0296120424
   C   5   -0.0044279672
   C   6   -0.0261863728
   C   7   -0.0327765365
   C   8   -0.0468107563
   C   9   -0.0076574318
   C  10   -0.0490783532
   C  11   -0.0485618009
   C  12   -0.0491857626
   C  13    0.0769729363
   C  14   -0.0405417853
   C  15   -0.0590369635
   C  16   -0.0624417429
   C  17   -0.0413116799
   C  18   -0.0557641754
   C  19   -0.0555754325
   C  20   -0.0049989119
   C  21   -0.0257659731
   C  22   -0.0501827745
   C  23    0.0589518184
   C  24   -0.0621461390
   C  25   -0.0525733226
   C  26   -0.0507002559
   C  27   -0.0467206243
   C  28   -0.0626649648
   C  29   -0.0626649648
   H  30    0.0309776956
   H  31    0.0334595980
   H  32    0.0312759810
   H  33    0.0308697400
   H  34    0.0270778887
   H  35    0.0270778887
   H  36    0.0268293313
   H  37    0.0268293313
   H  38    0.0268469622
   H  39    0.0268469622
   H  40    0.0268279628
   H  41    0.0268279628
   H  42    0.0640492252
   H  43    0.0300959773
   H  44    0.0235243917
   H  45    0.0235243917
   H  46    0.0235243917
   H  47    0.0274455294
   H  48    0.0274455294
   H  49    0.0597296451
   H  50    0.0238201314
   H  51    0.0238201314
   H  52    0.0238201314
   H  53    0.0335109363
   H  54    0.0335109363
   H  55    0.0290386420
   H  56    0.0290386420
   H  57    0.0267939939
   H  58    0.0267939939
   H  59    0.0596208073
   H  60    0.0232503389
   H  61    0.0232503389
   H  62    0.0232503389
   H  63    0.2102187845
   H  64    0.0265451768
   H  65    0.0265451768
   H  66    0.2097890483
   H  67    0.0267768162
   H  68    0.0267768162
   H  69    0.0295483465
   H  70    0.0232332371
   H  71    0.0232332371
   H  72    0.0232332371
   H  73    0.0232332371
   H  74    0.0232332371
   H  75    0.0232332371


BOND ANGLES
  13    1   63   C3   O3   HO    120.007
  23    2   66   C3   O3   HO    120.008
   4    3    7   C3   C3   C3    107.850
   4    3    8   C3   C3   C3    120.001
   4    3   15   C3   C3   C3    179.974
   7    3    8   C3   C3   C3    132.149
   7    3   15   C3   C3   C3     72.150
   8    3   15   C3   C3   C3     59.999
   3    4    5   C3   C3   C3    120.001
   3    4   10   C3   C3   C3    107.850
   3    4   30   C3   C3   HC    173.926
   5    4   10   C3   C3   C3    132.149
   5    4   30   C3   C3   HC     66.073
  10    4   30   C3   C3   HC     66.076
   4    5    6   C3   C3   C3    119.999
   4    5   13   C3   C3   C3    119.115
   4    5   31   C3   C3   HC     59.563
   6    5   13   C3   C3   C3    120.886
   6    5   31   C3   C3   HC    179.562
  13    5   31   C3   C3   HC     59.552
   5    6    9   C3   C3   C3    120.885
   5    6   11   C3   C3   C3    120.001
   5    6   32   C3   C3   HC     60.002
   9    6   11   C3   C3   C3    119.114
   9    6   32   C3   C3   HC    179.113
  11    6   32   C3   C3   HC     59.998
   3    7   12   C3   C3   C3    108.101
   3    7   14   C3   C3   C3    125.951
   3    7   33   C3   C3   HC    171.076
  12    7   14   C3   C3   C3    125.947
  12    7   33   C3   C3   HC     62.975
  14    7   33   C3   C3   HC     62.972
   3    8   11   C3   C3   C3    119.999
   3    8   34   C3   C3   HC     80.000
   3    8   35   C3   C3   HC    160.002
  11    8   34   C3   C3   HC    160.002
  11    8   35   C3   C3   HC     80.000
  34    8   35   HC   C3   HC     80.002
   6    9   16   C3   C3   C2    119.560
   6    9   17   C3   C3   C3    119.566
   6    9   19   C3   C3   C3     60.444
  16    9   17   C2   C3   C3    120.874
  16    9   19   C2   C3   C3    179.974
  17    9   19   C3   C3   C3     59.122
   4   10   12   C3   C3   C3    108.101
   4   10   36   C3   C3   HC     83.968
   4   10   37   C3   C3   HC    167.927
  12   10   36   C3   C3   HC    167.931
  12   10   37   C3   C3   HC     83.971
  36   10   37   HC   C3   HC     83.959
   6   11    8   C3   C3   C3    120.001
   6   11   38   C3   C3   HC    159.996
   6   11   39   C3   C3   HC     79.997
   8   11   38   C3   C3   HC     80.004
   8   11   39   C3   C3   HC    160.002
  38   11   39   HC   C3   HC     79.999
   7   12   10   C3   C3   C3    108.098
   7   12   40   C3   C3   HC    167.931
   7   12   41   C3   C3   HC     83.971
  10   12   40   C3   C3   HC     83.971
  10   12   41   C3   C3   HC    167.931
  40   12   41   HC   C3   HC     83.959
   1   13    5   O3   C3   C3    120.227
   1   13   18   O3   C3   C2    120.217
   1   13   42   O3   C3   HC     60.113
   5   13   18   C3   C3   C2    119.556
   5   13   42   C3   C3   HC     60.114
  18   13   42   C2   C3   HC    179.670
   7   14   22   C3   C3   C3    120.007
   7   14   24   C3   C3   C3    120.003
   7   14   43   C3   C3   HC    179.974
  22   14   24   C3   C3   C3    119.990
  22   14   43   C3   C3   HC     59.999
  24   14   43   C3   C3   HC     59.991
   3   15   44   C3   C3   HC     90.000
   3   15   45   C3   C3   HC    179.974
   3   15   46   C3   C3   HC     90.000
  44   15   45   HC   C3   HC     90.000
  44   15   46   HC   C3   HC    179.974
  45   15   46   HC   C3   HC     90.000
   9   16   18   C3   C2   C2    119.558
   9   16   20   C3   C2   C3    120.891
  18   16   20   C2   C2   C3    119.551
   9   17   21   C3   C3   C3    119.566
   9   17   47   C3   C3   HC     80.145
   9   17   48   C3   C3   HC    160.284
  21   17   47   C3   C3   HC    160.289
  21   17   48   C3   C3   HC     80.150
  47   17   48   HC   C3   HC     80.139
  13   18   16   C3   C2   C2    119.554
  13   18   49   C3   C2   HC    120.220
  16   18   49   C2   C2   HC    120.225
   9   19   50   C3   C3   HC     89.998
   9   19   51   C3   C3   HC    179.974
   9   19   52   C3   C3   HC     90.002
  50   19   51   HC   C3   HC     90.000
  50   19   52   HC   C3   HC    179.974
  51   19   52   HC   C3   HC     90.000
  16   20   23   C2   C3   C3    119.553
  16   20   53   C2   C3   HC    160.296
  16   20   54   C2   C3   HC     80.149
  23   20   53   C3   C3   HC     80.150
  23   20   54   C3   C3   HC    160.298
  53   20   54   HC   C3   HC     80.147
  17   21   23   C3   C3   C3    119.552
  17   21   55   C3   C3   HC     80.145
  17   21   56   C3   C3   HC    160.300
  23   21   55   C3   C3   HC    160.303
  23   21   56   C3   C3   HC     80.148
  55   21   56   HC   C3   HC     80.155
  14   22   25   C3   C3   C3    120.007
  14   22   57   C3   C3   HC     79.998
  14   22   58   C3   C3   HC    159.991
  25   22   57   C3   C3   HC    159.995
  25   22   58   C3   C3   HC     80.002
  57   22   58   HC   C3   HC     79.992
   2   23   20   O3   C3   C3    120.224
   2   23   21   O3   C3   C3    120.213
   2   23   59   O3   C3   HC     60.114
  20   23   21   C3   C3   C3    119.563
  20   23   59   C3   C3   HC     60.110
  21   23   59   C3   C3   HC    179.673
  14   24   60   C3   C3   HC     90.005
  14   24   61   C3   C3   HC    179.974
  14   24   62   C3   C3   HC     89.994
  60   24   61   HC   C3   HC     90.007
  60   24   62   HC   C3   HC    179.974
  61   24   62   HC   C3   HC     89.994
  22   25   26   C3   C3   C3    120.001
  22   25   64   C3   C3   HC    159.994
  22   25   65   C3   C3   HC     79.993
  26   25   64   C3   C3   HC     80.004
  26   25   65   C3   C3   HC    160.005
  64   25   65   HC   C3   HC     80.001
  25   26   27   C3   C3   C3    119.996
  25   26   67   C3   C3   HC     79.995
  25   26   68   C3   C3   HC    159.996
  27   26   67   C3   C3   HC    160.009
  27   26   68   C3   C3   HC     80.008
  67   26   68   HC   C3   HC     80.001
  26   27   28   C3   C3   C3    119.996
  26   27   29   C3   C3   C3    120.005
  26   27   69   C3   C3   HC     60.004
  28   27   29   C3   C3   C3    119.999
  28   27   69   C3   C3   HC     59.992
  29   27   69   C3   C3   HC    179.974
  27   28   70   C3   C3   HC     90.006
  27   28   71   C3   C3   HC    179.974
  27   28   72   C3   C3   HC     90.005
  70   28   71   HC   C3   HC     89.998
  70   28   72   HC   C3   HC    179.974
  71   28   72   HC   C3   HC     89.991
  27   29   73   C3   C3   HC     90.002
  27   29   74   C3   C3   HC    179.974
  27   29   75   C3   C3   HC     90.005
  73   29   74   HC   C3   HC     90.000
  73   29   75   HC   C3   HC    179.974
  74   29   75   HC   C3   HC     89.993


TORSION ANGLES
  63    1   13    5    179.974
  63    1   13   18      0.026
  63    1   13   42    179.974
  66    2   23   20    179.974
  66    2   23   21      0.026
  66    2   23   59    179.974
   7    3    4    5    179.974
   7    3    4   10      0.026
   7    3    4   30      0.026
   8    3    4    5      0.026
   8    3    4   10    179.974
   8    3    4   30    179.974
  15    3    4    5    180.000
  15    3    4   10    180.000
  15    3    4   30    180.000
   4    3    7   12      0.026
   4    3    7   14    179.974
   4    3    7   33      0.026
   8    3    7   12    179.974
   8    3    7   14      0.026
   8    3    7   33    179.974
  15    3    7   12    179.974
  15    3    7   14      0.026
  15    3    7   33    179.974
   4    3    8   11      0.026
   4    3    8   34    179.974
   4    3    8   35    179.974
   7    3    8   11    179.974
   7    3    8   34      0.026
   7    3    8   35      0.026
  15    3    8   11    179.974
  15    3    8   34      0.026
  15    3    8   35      0.026
   4    3   15   44    180.000
   4    3   15   45    180.000
   4    3   15   46    180.000
   7    3   15   44      0.026
   7    3   15   45    180.000
   7    3   15   46    179.974
   8    3   15   44    179.974
   8    3   15   45    180.000
   8    3   15   46      0.026
   3    4    5    6      0.026
   3    4    5   13    179.974
   3    4    5   31    179.974
  10    4    5    6    179.974
  10    4    5   13      0.026
  10    4    5   31      0.026
  30    4    5    6    179.974
  30    4    5   13      0.026
  30    4    5   31      0.026
   3    4   10   12      0.026
   3    4   10   36    179.974
   3    4   10   37    179.974
   5    4   10   12    179.974
   5    4   10   36      0.026
   5    4   10   37      0.026
  30    4   10   12    179.974
  30    4   10   36      0.026
  30    4   10   37      0.026
   4    5    6    9    179.974
   4    5    6   11      0.026
   4    5    6   32      0.026
  13    5    6    9      0.026
  13    5    6   11    179.974
  13    5    6   32    179.974
  31    5    6    9    179.974
  31    5    6   11      0.026
  31    5    6   32      0.026
   4    5   13    1      0.026
   4    5   13   18    179.974
   4    5   13   42      0.026
   6    5   13    1    179.974
   6    5   13   18      0.026
   6    5   13   42    179.974
  31    5   13    1      0.026
  31    5   13   18    179.974
  31    5   13   42      0.026
   5    6    9   16      0.026
   5    6    9   17    179.974
   5    6    9   19    179.974
  11    6    9   16    179.974
  11    6    9   17      0.026
  11    6    9   19      0.026
  32    6    9   16    179.974
  32    6    9   17      0.026
  32    6    9   19      0.026
   5    6   11    8      0.026
   5    6   11   38    179.974
   5    6   11   39    179.974
   9    6   11    8    179.974
   9    6   11   38      0.026
   9    6   11   39      0.026
  32    6   11    8      0.026
  32    6   11   38    179.974
  32    6   11   39    179.974
   3    7   12   10      0.026
   3    7   12   40    179.974
   3    7   12   41    179.974
  14    7   12   10    179.974
  14    7   12   40      0.026
  14    7   12   41      0.026
  33    7   12   10    179.974
  33    7   12   40      0.026
  33    7   12   41      0.026
   3    7   14   22    179.974
   3    7   14   24      0.026
   3    7   14   43      0.026
  12    7   14   22      0.026
  12    7   14   24    179.974
  12    7   14   43    179.974
  33    7   14   22      0.026
  33    7   14   24    179.974
  33    7   14   43    179.974
   3    8   11    6      0.026
   3    8   11   38    179.974
   3    8   11   39    179.974
  34    8   11    6    179.974
  34    8   11   38      0.026
  34    8   11   39      0.026
  35    8   11    6    179.974
  35    8   11   38      0.026
  35    8   11   39      0.026
   6    9   16   18      0.026
   6    9   16   20    179.974
  17    9   16   18    179.974
  17    9   16   20      0.026
  19    9   16   18    179.974
  19    9   16   20      0.026
   6    9   17   21    179.974
   6    9   17   47      0.026
   6    9   17   48      0.026
  16    9   17   21      0.026
  16    9   17   47    179.974
  16    9   17   48    179.974
  19    9   17   21    179.974
  19    9   17   47      0.026
  19    9   17   48      0.026
   6    9   19   50      0.026
   6    9   19   51      0.026
   6    9   19   52    179.974
  16    9   19   50    179.974
  16    9   19   51    179.974
  16    9   19   52      0.026
  17    9   19   50    179.974
  17    9   19   51    179.974
  17    9   19   52      0.026
   4   10   12    7      0.026
   4   10   12   40    179.974
   4   10   12   41    179.974
  36   10   12    7    179.974
  36   10   12   40      0.026
  36   10   12   41      0.026
  37   10   12    7    179.974
  37   10   12   40      0.026
  37   10   12   41      0.026
   1   13   18   16    179.974
   1   13   18   49      0.026
   5   13   18   16      0.026
   5   13   18   49    179.974
  42   13   18   16      0.026
  42   13   18   49    179.974
   7   14   22   25    179.974
   7   14   22   57      0.026
   7   14   22   58      0.026
  24   14   22   25      0.026
  24   14   22   57    179.974
  24   14   22   58    179.974
  43   14   22   25      0.026
  43   14   22   57    179.974
  43   14   22   58    179.974
   7   14   24   60    179.974
   7   14   24   61      0.026
   7   14   24   62      0.026
  22   14   24   60      0.026
  22   14   24   61    179.974
  22   14   24   62    179.974
  43   14   24   60      0.026
  43   14   24   61    179.974
  43   14   24   62    179.974
   9   16   18   13      0.026
   9   16   18   49    179.974
  20   16   18   13    179.974
  20   16   18   49      0.026
   9   16   20   23      0.026
   9   16   20   53    179.974
   9   16   20   54    179.974
  18   16   20   23    179.974
  18   16   20   53      0.026
  18   16   20   54      0.026
   9   17   21   23      0.026
   9   17   21   55    179.974
   9   17   21   56    179.974
  47   17   21   23    179.974
  47   17   21   55      0.026
  47   17   21   56      0.026
  48   17   21   23    179.974
  48   17   21   55      0.026
  48   17   21   56      0.026
  16   20   23    2    179.974
  16   20   23   21      0.026
  16   20   23   59    179.974
  53   20   23    2      0.026
  53   20   23   21    179.974
  53   20   23   59      0.026
  54   20   23    2      0.026
  54   20   23   21    179.974
  54   20   23   59      0.026
  17   21   23    2    179.974
  17   21   23   20      0.026
  17   21   23   59      0.026
  55   21   23    2      0.026
  55   21   23   20    179.974
  55   21   23   59    179.974
  56   21   23    2      0.026
  56   21   23   20    179.974
  56   21   23   59    179.974
  14   22   25   26    179.974
  14   22   25   64      0.026
  14   22   25   65      0.026
  57   22   25   26      0.026
  57   22   25   64    179.974
  57   22   25   65    179.974
  58   22   25   26      0.026
  58   22   25   64    179.974
  58   22   25   65    179.974
  22   25   26   27    179.974
  22   25   26   67      0.026
  22   25   26   68      0.026
  64   25   26   27      0.026
  64   25   26   67    179.974
  64   25   26   68    179.974
  65   25   26   27      0.026
  65   25   26   67    179.974
  65   25   26   68    179.974
  25   26   27   28    179.974
  25   26   27   29      0.026
  25   26   27   69    179.974
  67   26   27   28      0.026
  67   26   27   29    179.974
  67   26   27   69      0.026
  68   26   27   28      0.026
  68   26   27   29    179.974
  68   26   27   69      0.026
  26   27   28   70      0.026
  26   27   28   71    179.974
  26   27   28   72    179.974
  29   27   28   70    179.974
  29   27   28   71      0.026
  29   27   28   72      0.026
  69   27   28   70      0.026
  69   27   28   71    179.974
  69   27   28   72    179.974
  26   27   29   73    179.974
  26   27   29   74      0.026
  26   27   29   75      0.026
  28   27   29   73      0.026
  28   27   29   74    179.974
  28   27   29   75    179.974
  69   27   29   73      0.026
  69   27   29   74    179.974
  69   27   29   75    179.974


CHIRAL ATOMS
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974
  69   27   29   75    179.974