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Mometasone
Mometasone ID: API-28831
CAS:105102-22-5
Supplier:APIchem

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SMILES:Cl[C@@]12C([C@H]3[C@@]([C@](O)([C@@H](C3)C)C(=O)CCl)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C	ChemMol.com
FORMULA: C22H28Cl2O4
MASS: 427.3613
EXACT MASS: 426.1364647
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    5.5438     0.0000 
   O   3    3.3621     2.1927     0.0000 
   O   4    0.7672     5.4323     3.3241     0.0000 
   O   5    5.0947     2.0000     2.1727     5.2672     0.0000 
   O   6    4.1295     9.6045     7.4127     4.5201     8.8032     0.0000 
   C   7    2.3864     3.4901     1.4094     2.6458     2.7124     6.1970 
   C   8    2.4954     4.2573     2.3450     3.0000     3.0533     5.7704 
   C   9    1.9697     5.1830     3.1403     2.6458     4.0532     4.7859 
   C  10    1.0000     5.4460     3.2729     1.7320     4.6443     4.1971 
   C  11    3.3645     2.6458     1.0000     3.5497     1.7321     7.1733 
   C  12    3.4894     4.0703     2.5794     3.9773     2.4826     6.5758 
   C  13    1.6780     3.8698     1.6842     1.7321     3.5351     5.7545 
   C  14    3.9137     3.1154     1.9694     4.2473     1.5046     7.3784 
   C  15    0.6841     4.8698     2.6832     1.0000     4.4276     4.7666 
   C  16    1.3006     6.4731     4.2895     2.0074     5.6717     3.1554 
   C  17    2.7658     6.0097     4.0792     3.5081     4.6401     4.5717 
   C  18    2.6764     2.8699     0.6883     2.6458     2.7187     6.7459 
   C  19    2.9038     6.9602     4.9404     3.6691     5.6682     3.6451 
   C  20    2.3308     7.1663     5.0293     3.0489     6.1223     2.7889 
   C  21    4.2816     1.7321     1.1756     4.3718     1.0000     8.1648 
   C  22    4.9119     2.9729     2.5808     5.2245     0.9926     8.3239 
   C  23    0.6867     6.2305     4.0482     1.1299     5.7422     3.4681 
   C  24    1.3885     6.9320     4.7477     1.7390     6.3988     2.7889 
   C  25    3.1095     8.2231     6.0668     3.7312     7.2072     1.8082 
   C  26    4.5520     1.0001     1.1940     4.4717     1.7321     8.6046 
   C  27    2.4733     8.0169     5.8324     2.7505     7.4467     1.8082 
   C  28    3.1644     8.6093     6.4185     3.6126     7.8095     1.0001 
   H  29    2.9447     4.9269     3.1497     3.5673     3.4745     5.6143 
   H  30    2.5819     5.1076     3.2108     3.2367     3.7700     5.2175 
   H  31    3.4795     4.6899     3.1284     4.0584     3.0724     6.2017 
   H  32    4.0979     4.2021     2.9920     4.5967     2.4087     7.0255 
   H  33    2.2582     3.2913     1.1415     2.1829     3.1750     6.3624 
   H  34    1.6414     4.0175     1.9241     1.4155     3.9644     5.7675 
   H  35    4.2656     3.5843     2.5894     4.6748     1.7584     7.4771 
   H  36    1.0689     4.5863     2.4548     0.8743     4.4033     5.1855 
   H  37    3.3731     6.3934     4.5589     4.1212     4.8878     4.7617 
   H  38    3.0593     5.5951     3.7859     3.7574     4.1144     5.1902 
   H  39    3.2392     2.3592     0.2570     3.2567     2.1134     7.2512 
   H  40    3.0129     2.6067     0.7351     2.8292     2.9013     7.1356 
   H  41    2.1453     3.4169     1.2846     2.0403     3.3295     6.2613 
   H  42    3.3192     7.5796     5.5503     4.0705     6.2772     3.2850 
   H  43    3.4642     7.1199     5.1932     4.2314     5.6860     4.0755 
   H  44    4.9841     3.5928     3.0369     5.3777     1.6088     8.1552 
   H  45    5.5311     3.0504     3.0643     5.8342     1.0941     8.9160 
   H  46    4.9175     2.3531     2.2061     5.1420     0.3886     8.5344 
   H  47    0.1243     5.6201     3.4340     0.8813     5.1309     4.0334 
   H  48    0.8483     6.1574     4.0182     0.7579     5.8718     3.7837 
   H  49    1.3025     6.8426     4.6641     1.5955     6.3553     2.9251 
   H  50    3.9452     1.5990     0.6200     3.8498     2.0319     8.0195 
   H  51    1.1854     6.6377     4.4831     1.2636     6.2780     3.2896 
   H  52    1.3723     5.2391     3.2398     0.6200     5.3056     5.0220 
   H  53    3.6877     8.6535     6.5246     4.3317     7.5325     1.9286 
   H  54    4.6139     1.0813     1.4010     4.4298     2.3451     8.7244 
   H  55    3.9472     1.5969     0.6215     3.8521     2.0296     8.0213 
   H  56    2.8291     8.3431     6.1786     2.9580     7.8909     1.9286 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.0000     1.7321     1.0001     0.0000 
   C  11    0.9941     1.6117     2.5575     2.9792     0.0000 
   C  12    1.6117     0.9941     1.8227     2.6956     1.6094     0.0000 
   C  13    1.0000     1.7320     2.0000     1.7321     1.8227     2.5575 
   C  14    1.6094     1.6094     2.5961     3.3000     0.9940     0.9940 
   C  15    1.7321     2.0000     1.7321     1.0000     2.6956     2.9792 
   C  16    3.0416     2.6903     1.7761     1.0417     4.0197     3.5940 
   C  17    2.6799     1.7603     1.0416     1.7760     3.3656     2.1808 
   C  18    1.0000     2.0000     2.6457     2.6458     1.1742     2.4914 
   C  19    3.5322     2.7088     1.8002     2.0694     4.3177     3.2206 
   C  20    3.6767     3.0693     2.0694     1.8002     4.5907     3.8053 
   C  21    1.9693     2.5808     3.5487     3.9679     1.0000     2.3404 
   C  22    2.5787     2.5787     3.5400     4.2911     1.7763     1.7763 
   C  23    3.0299     3.0085     2.3088     1.3187     4.0182     3.9922 
   C  24    3.6913     3.5694     2.7597     1.8377     4.6843     4.5296 
   C  25    4.7386     4.1543     3.1543     2.7996     5.6671     4.8737 
   C  26    2.5080     3.3259     4.2203     4.4485     1.7321     3.2679 
   C  27    4.7502     4.5413     3.6509     2.8242     5.7443     5.4655 
   C  28    5.1969     4.7851     3.8083     3.1970     6.1739     5.6125 
   H  29    1.8474     0.8500     1.0163     2.0085     2.3142     1.0126 
   H  30    1.8352     0.8696     0.6200     1.6201     2.4647     1.3680 
   H  31    1.9965     1.1149     1.6048     2.5790     2.1907     0.6200 
   H  32    2.1923     1.6056     2.3524     3.2738     1.9925     0.6201 
   H  33    1.0812     2.0295     2.5068     2.3451     1.5645     2.6824 
   H  34    1.5968     2.3451     2.5068     2.0295     2.3102     3.1756 
   H  35    2.0950     1.8123     2.7147     3.5440     1.6094     0.9014 
   H  36    1.8397     2.3716     2.2901     1.6200     2.6968     3.2981 
   H  37    3.1852     2.2140     1.6387     2.3902     3.7725     2.4068 
   H  38    2.4379     1.4462     1.1173     2.0634     2.9775     1.6329 
   H  39    1.1766     2.0939     2.9083     3.0875     0.7680     2.3277 
   H  40    1.6200     2.6200     3.2380     3.1408     1.6203     3.0739 
   H  41    1.1766     2.0939     2.5121     2.2884     1.7136     2.7865 
   H  42    4.1438     3.3287     2.4124     2.5785     4.9375     3.8180 
   H  43    3.7897     2.8771     2.0981     2.5712     4.4786     3.2040 
   H  44    2.7666     2.5326     3.4170     4.2636     2.1302     1.5943 
   H  45    3.1892     3.1892     4.1384     4.9074     2.3459     2.3459 
   H  46    2.5326     2.7666     3.7624     4.4066     1.5943     2.1302 
   H  47    2.4191     2.4775     1.9071     0.9218     3.4037     3.4707 
   H  48    3.1845     3.3437     2.7721     1.7745     4.1404     4.3377 
   H  49    3.6438     3.5684     2.7917     1.8431     4.6341     4.5387 
   H  50    2.0144     2.9138     3.7461     3.8915     1.4157     3.0229 
   H  51    3.5716     3.6209     2.9372     1.9465     4.5467     4.6090 
   H  52    2.8292     3.3533     3.1408     2.2901     3.6369     4.2943 
   H  53    5.1637     4.4975     3.5076     3.2886     6.0579     5.1322 
   H  54    2.8075     3.7107     4.5395     4.6432     2.1829     3.7735 
   H  55    2.0154     2.9144     3.7470     3.8930     1.4156     3.0226 
   H  56    5.1804     5.0525     4.1983     3.3216     6.1713     5.9982 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5961     0.0000 
   C  15    1.0001     3.3000     0.0000 
   C  16    2.6800     4.2917     1.7604     0.0000 
   C  17    3.0415     3.1355     2.6902     2.0693     0.0000 
   C  18    1.0000     2.1425     2.0000     3.6421     3.6421     0.0000 
   C  19    3.6767     4.1648     3.0693     1.8001     1.0416     4.4288 
   C  20    3.5322     4.6549     2.7088     1.0416     1.8001     4.4289 
   C  21    2.6512     1.4094     3.6003     5.0095     4.3099     1.7596 
   C  22    3.5400     1.0000     4.2911     5.2690     3.9485     2.9411 
   C  23    2.3641     4.5071     1.3668     1.0000     2.9037     3.3629 
   C  24    3.0639     5.1179     2.0646     1.0850     3.1541     4.0634 
   C  25    4.5103     5.7373     3.6103     1.8499     2.7916     5.4453 
   C  26    2.8754     2.3890     3.8753     5.4737     5.0861     1.8757 
   C  27    4.1487     6.1240     3.1492     1.8750     3.8200     5.1484 
   C  28    4.7672     6.3944     3.7858     2.1554     3.6751     5.7550 
   H  29    2.5325     1.9705     2.5932     2.7529     1.1697     2.8466 
   H  30    2.3681     2.2698     2.2883     2.3346     0.9027     2.8249 
   H  31    2.8393     1.6056     3.0651     3.3572     1.6842     2.9546 
   H  32    3.1606     1.1150     3.5980     4.1271     2.5112     3.0057 
   H  33    0.6199     2.4828     1.5968     3.2997     3.5371     0.4682 
   H  34    0.6200     3.1597     1.0812     2.8385     3.5408     1.2648 
   H  35    3.0949     0.6200     3.6965     4.4767     3.0498     2.7374 
   H  36    0.8744     3.4488     0.6200     2.3134     3.2823     1.7733 
   H  37    3.6295     3.3981     3.3101     2.5786     0.6200     4.1701 
   H  38    2.9920     2.6162     2.8477     2.5712     0.6201     3.4345 
   H  39    1.5679     1.7543     2.5559     4.1141     3.8345     0.6200 
   H  40    1.4158     2.6143     2.3716     4.0937     4.2474     0.6200 
   H  41    0.5572     2.6214     1.4956     3.2208     3.5490     0.6200 
   H  42    4.2427     4.7728     3.5692     2.0980     1.6387     5.0260 
   H  43    4.0707     4.1871     3.5631     2.4124     1.1174     4.7377 
   H  44    3.7624     1.1766     4.4066     5.1864     3.6666     3.3006 
   H  45    4.1384     1.6200     4.9074     5.8788     4.4907     3.4887 
   H  46    3.4170     1.1766     4.2636     5.4217     4.3019     2.6785 
   H  47    1.7507     3.9250     0.7508     1.1767     2.6743     2.7506 
   H  48    2.3676     4.7428     1.4524     1.6201     3.4654     3.3319 
   H  49    2.9802     5.0982     1.9853     1.1766     3.2374     3.9777 
   H  50    2.2733     2.2667     3.2727     4.9045     4.6643     1.2748 
   H  51    2.8140     5.0899     1.8532     1.4963     3.5000     3.7950 
   H  52    1.8397     4.4344     1.4158     2.6273     4.0574     2.6009 
   H  53    5.0176     6.0414     4.1535     2.4032     2.9756     5.9245 
   H  54    2.9721     2.9472     3.9588     5.6395     5.4621     1.9988 
   H  55    2.2752     2.2658     3.2747     4.9062     4.6650     1.2767 
   H  56    4.4993     6.6124     3.5131     2.4336     4.4232     5.4905 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0416     0.0000 
   C  21    5.2881     5.5898     0.0000 
   C  22    4.9901     5.5703     1.5917     0.0000 
   C  23    2.7899     2.0106     4.9518     5.5070     0.0000 
   C  24    2.7996     1.8500     5.6320     6.1148     0.7026     0.0000 
   C  25    1.8377     1.0850     6.6670     6.6444     2.6057     2.1555 
   C  26    6.0102     6.1792     1.0000     2.5417     5.2386     5.9391 
   C  27    3.1972     2.1555     6.7029     7.1131     1.7868     1.0850 
   C  28    2.8242     1.8750     7.1649     7.3483     2.5222     1.8750 
   H  29    2.2082     2.8288     3.2037     2.7862     3.3233     3.7684 
   H  30    1.9017     2.4392     3.4077     3.1409     2.9264     3.3551 
   H  31    2.7210     3.4131     2.9594     2.2906     3.8977     4.3641 
   H  32    3.5442     4.2380     2.5199     1.5282     4.5822     5.0969 
   H  33    4.2421     4.1446     2.2253     3.3405     2.9439     3.6464 
   H  34    4.0730     3.7860     3.0220     4.0710     2.3025     2.9979 
   H  35    4.0913     4.7058     1.9442     0.9061     4.8131     5.3815 
   H  36    3.6893     3.2988     3.4988     4.4066     1.7183     2.4117 
   H  37    1.1173     2.0981     4.6698     4.1074     3.4696     3.6571 
   H  38    1.6387     2.4124     3.8718     3.3743     3.3092     3.6436 
   H  39    4.7081     4.8255     1.1414     2.4284     3.9224     4.6175 
   H  40    5.0045     4.9396     1.9015     3.3006     3.6924     4.3937 
   H  41    4.2227     4.0882     2.3787     3.4887     2.8289     3.5314 
   H  42    0.6199     1.1172     5.9078     5.5794     3.0944     2.9663 
   H  43    0.6200     1.6387     5.4115     4.9280     3.3944     3.4195 
   H  44    4.7010     5.3733     2.1548     0.6200     5.5345     6.1013 
   H  45    5.5308     6.1510     1.9691     0.6200     6.1269     6.7333 
   H  46    5.3358     5.8269     1.0923     0.6200     5.5490     6.1906 
   H  47    2.7878     2.2066     4.3325     4.9245     0.6200     1.3141 
   H  48    3.4066     2.6232     5.0169     5.7378     0.6201     1.0365 
   H  49    2.9265     1.9964     5.5713     6.0970     0.6201     0.1709 
   H  50    5.5458     5.6491     1.0832     2.6624     4.6318     5.3335 
   H  51    3.2886     2.4033     5.4501     6.0894     0.6285     0.6200 
   H  52    4.2747     3.6689     4.3603     5.3777     1.7266     2.2798 
   H  53    1.9464     1.4962     7.0536     6.9083     3.2114     2.7754 
   H  54    6.3397     6.4174     1.5967     3.1592     5.2965     5.9987 
   H  55    5.5468     5.6505     1.0812     2.6606     4.6339     5.3356 
   H  56    3.8171     2.7755     7.1071     7.6081     2.1556     1.4963 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.2309     0.0000 
   C  27    1.8751     7.0241     0.0000 
   C  28    1.0850     7.6093     1.0850     0.0000 
   H  29    3.8831     4.0454     4.6219     4.6694     0.0000 
   H  30    3.5057     4.1892     4.2035     4.2648     0.4184     0.0000 
   H  31    4.4530     3.8777     5.2274     5.2649     0.6059     1.0240 
   H  32    5.2819     3.5039     6.0021     6.0820     1.4127     1.8204 
   H  33    5.1295     2.3082     4.7305     5.3786     2.8747     2.7844 
   H  34    4.6879     3.0569     4.0691     4.8058     3.1285     2.9347 
   H  35    5.7718     2.9424     6.3421     6.5125     1.8954     2.2671 
   H  36    4.1545     3.6144     3.4822     4.2292     3.0654     2.8036 
   H  37    2.9537     5.5045     4.2212     3.9342     1.4666     1.3509 
   H  38    3.4116     4.7095     4.3814     4.2863     0.6683     0.6260 
   H  39    5.8721     1.3611     5.7001     6.2542     2.8942     2.9613 
   H  40    5.9260     1.6746     5.4730     6.1574     3.4664     3.4414 
   H  41    5.0586     2.4399     4.6140     5.2814     2.9324     2.8212 
   H  42    1.5080     6.6277     3.1508     2.5773     2.8082     2.5164 
   H  43    2.2820     6.2021     3.7866     3.3276     2.2237     2.0139 
   H  44    6.4273     3.1310     7.0553     7.1995     2.5454     2.9377 
   H  45    7.2191     2.8162     7.7278     7.9454     3.3425     3.7137 
   H  46    6.9104     1.9713     7.2239     7.5453     3.1329     3.4451 
   H  47    2.9895     4.6260     2.3984     3.0630     2.8944     2.5233 
   H  48    3.1436     5.1852     1.9991     2.9035     3.7681     3.3911 
   H  49    2.3262     5.8528     1.1838     2.0274     3.8054     3.3956 
   H  50    6.6865     0.6224     6.4184     7.0272     3.6898     3.7833 
   H  51    2.7754     5.6592     1.4962     2.4336     3.9519     3.5545 
   H  52    4.3322     4.3199     3.2238     4.1502     4.0022     3.7041 
   H  53    0.6200     7.6698     2.4337     1.4963     4.1230     3.7764 
   H  54    7.4426     0.6200     7.0798     7.7391     4.4793     4.5803 
   H  55    6.6880     0.6200     6.4205     7.0290     3.6901     3.7839 
   H  56    2.4337     7.3607     0.6200     1.4963     5.1862     4.7681 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8294     0.0000 
   H  33    3.0748     3.2418     0.0000 
   H  34    3.4559     3.7756     0.7971     0.0000 
   H  35    1.3847     0.6504     3.0501     3.6840     0.0000 
   H  36    3.4785     3.9155     1.3135     0.5869     3.9184     0.0000 
   H  37    1.8233     2.5979     4.1001     4.1454     3.2021     3.9003 
   H  38    1.0879     1.9060     3.4084     3.5517     2.4696     3.3915 
   H  39    2.8726     2.7530     1.0878     1.8848     2.3731     2.3826 
   H  40    3.5601     3.5581     0.7967     1.4196     3.2284     2.0000 
   H  41    3.1585     3.3553     0.1546     0.6451     3.1818     1.1752 
   H  42    3.2969     4.1108     4.8214     4.6051     4.6766     4.1856 
   H  43    2.6385     3.4250     4.6019     4.5179     4.0220     4.1800 
   H  44    1.9826     1.1570     3.6568     4.3343     0.7215     4.6034 
   H  45    2.8118     2.0043     3.9064     4.6543     1.4478     5.0087 
   H  46    2.7078     2.0252     3.1168     3.8895     1.3749     4.2911 
   H  47    3.4393     4.0749     2.3409     1.7454     4.2612     1.1793 
   H  48    4.3161     4.9456     2.8799     2.1443     5.1096     1.5715 
   H  49    4.3960     5.1145     3.5528     2.8855     5.3799     2.2985 
   H  50    3.6058     3.3578     1.6930     2.4347     2.8702     2.9945 
   H  51    4.5254     5.2033     3.3510     2.6343     5.4178     2.0541 
   H  52    4.4492     4.9127     2.1355     1.3414     4.9156     1.0000 
   H  53    4.6598     5.4863     5.6331     5.2346     6.0174     4.7166 
   H  54    4.3695     4.0588     2.3621     3.0273     3.5220     3.6092 
   H  55    3.6057     3.3571     1.6951     2.4371     2.8692     2.9968 
   H  56    5.7899     6.5498     5.0532     4.3433     6.8624     3.7627 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    4.3078     3.5325     0.0000 
   H  40    4.7838     4.0532     0.8768     0.0000 
   H  41    4.1219     3.4469     1.2400     0.8768     0.0000 
   H  42    1.5715     2.2090     5.3203     5.5930     4.7943     0.0000 
   H  43    0.8296     1.5716     4.9499     5.3351     4.6000     0.7982 
   H  44    3.7422     3.0630     2.8534     3.7293     3.7968     5.2667 
   H  45    4.6017     3.8994     2.9411     3.7968     4.0573     6.1083 
   H  46    4.5284     3.7628     2.1028     2.9411     3.2704     5.9406 
   H  47    3.2779     2.9851     3.3041     3.1037     2.2324     3.1978 
   H  48    4.0478     3.8270     3.9287     3.5639     2.7454     3.7133 
   H  49    3.7552     3.7094     4.5411     4.2899     3.4337     3.1136 
   H  50    5.1237     4.3401     0.8378     1.0589     1.8213     6.1581 
   H  51    4.0485     3.9269     4.3815     4.0530     3.2212     3.5180 
   H  52    4.6754     4.2580     3.2203     2.6458     1.9817     4.6871 
   H  53    3.0108     3.5834     6.3188     6.4292     5.5715     1.4482 
   H  54    5.9188     5.1330     1.6326     1.6093     2.4686     6.9506 
   H  55    5.1242     4.3405     0.8388     1.0614     1.8235     6.1591 
   H  56    4.8364     4.9745     6.0656     5.7621     4.9262     3.7621 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.5714     0.0000 
   H  45    5.4293     0.8768     0.0000 
   H  46    5.3331     1.2400     0.8768     0.0000 
   H  47    3.3524     4.9812     5.5442     4.9455     0.0000 
   H  48    4.0078     5.8267     6.3555     5.7151     0.8768     0.0000 
   H  49    3.5462     6.1008     6.7164     6.1559     1.2400     0.8768 
   H  50    5.7810     3.1970     3.0500     2.1736     4.0226     4.5658 
   H  51    3.9048     6.1388     6.7091     6.1029     1.1649     0.5062 
   H  52    4.8271     5.5958     5.9718     5.2245     1.4912     1.2468 
   H  53    2.2429     6.6422     7.4625     7.2180     3.5658     3.7591 
   H  54    6.5787     3.7436     3.4332     2.5913     4.7005     5.1703 
   H  55    5.7817     3.1955     3.0479     2.1716     4.0246     4.5681 
   H  56    4.4061     7.5800     8.2260     7.6863     2.7746     2.2044 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    5.2437     0.0000 
   H  51    0.4492     5.0422     0.0000 
   H  52    2.1231     3.7010     1.7325     0.0000 
   H  53    2.9462     7.1443     3.3954     4.9374     0.0000 
   H  54    5.8975     0.7978     5.6615     4.1950     7.9136     0.0000 
   H  55    5.2458     0.0026     5.0445     3.7035     7.1457     0.7971 
   H  56    1.5373     6.7459     1.7091     3.3445     2.9538     7.3706 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    6.7481     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1139381095
  Cl   2   -0.1172617783
   O   3   -0.3801966388
   O   4   -0.3899933578
   O   5   -0.2930617312
   O   6   -0.2879176258
   C   7    0.0094471406
   C   8   -0.0276264534
   C   9   -0.0146659466
   C  10    0.0864012258
   C  11    0.1328804442
   C  12   -0.0436739856
   C  13   -0.0164438731
   C  14   -0.0071766719
   C  15    0.0761904892
   C  16    0.0293715529
   C  17   -0.0444994254
   C  18   -0.0561714604
   C  19   -0.0301490600
   C  20   -0.0545224570
   C  21    0.1798005312
   C  22   -0.0593648344
   C  23   -0.0506200136
   C  24   -0.0687746044
   C  25   -0.0148392180
   C  26    0.0837884392
   C  27   -0.0179962114
   C  28    0.1786990430
   H  29    0.0310363660
   H  30    0.0321716304
   H  31    0.0271787068
   H  32    0.0271787068
   H  33    0.0296969739
   H  34    0.0296969739
   H  35    0.0330310229
   H  36    0.0611178995
   H  37    0.0271588887
   H  38    0.0271588887
   H  39    0.0236174103
   H  40    0.0236174103
   H  41    0.0236174103
   H  42    0.0310463372
   H  43    0.0310463372
   H  44    0.0233417903
   H  45    0.0233417903
   H  46    0.0233417903
   H  47    0.0241649930
   H  48    0.0241649930
   H  49    0.0241649930
   H  50    0.2107743355
   H  51    0.0582349352
   H  52    0.2098505905
   H  53    0.0655500086
   H  54    0.0508677106
   H  55    0.0508677106
   H  56    0.0652779868


BOND ANGLES
  11    3   50   C3   O3   HO    119.994
  15    4   52   C3   O3   HO    120.001
   8    7   11   C3   C3   C3    107.850
   8    7   13   C3   C3   C3    120.001
   8    7   18   C3   C3   C3    179.974
  11    7   13   C3   C3   C3    132.149
  11    7   18   C3   C3   C3     72.150
  13    7   18   C3   C3   C3     59.999
   7    8    9   C3   C3   C3    120.001
   7    8   12   C3   C3   C3    107.850
   7    8   29   C3   C3   HC    173.929
   9    8   12   C3   C3   C3    132.149
   9    8   29   C3   C3   HC     66.071
  12    8   29   C3   C3   HC     66.079
   8    9   10   C3   C3   C3    120.001
   8    9   17   C3   C3   C3    119.121
   8    9   30   C3   C3   HC     59.563
  10    9   17   C3   C3   C3    120.878
  10    9   30   C3   C3   HC    179.565
  17    9   30   C3   C3   HC     59.557
   1   10    9   Cl   C3   C3    160.000
   1   10   15   Cl   C3   C3     40.002
   1   10   16   Cl   C3   C3     79.117
   9   10   15   C3   C3   C3    119.998
   9   10   16   C3   C3   C3    120.883
  15   10   16   C3   C3   C3    119.119
   3   11    7   O3   C3   C3     89.948
   3   11   14   O3   C3   C3    161.951
   3   11   21   O3   C3   C2     72.000
   7   11   14   C3   C3   C3    108.101
   7   11   21   C3   C3   C2    161.947
  14   11   21   C3   C3   C2     89.952
   8   12   14   C3   C3   C3    108.101
   8   12   31   C3   C3   HC     83.968
   8   12   32   C3   C3   HC    167.927
  14   12   31   C3   C3   HC    167.931
  14   12   32   C3   C3   HC     83.971
  31   12   32   HC   C3   HC     83.959
   7   13   15   C3   C3   C3    120.001
   7   13   33   C3   C3   HC     80.000
   7   13   34   C3   C3   HC    160.009
  15   13   33   C3   C3   HC    159.999
  15   13   34   C3   C3   HC     79.990
  33   13   34   HC   C3   HC     80.009
  11   14   12   C3   C3   C3    108.098
  11   14   22   C3   C3   C3    125.951
  11   14   35   C3   C3   HC    171.073
  12   14   22   C3   C3   C3    125.951
  12   14   35   C3   C3   HC     62.975
  22   14   35   C3   C3   HC     62.976
   4   15   10   O3   C3   C3    120.001
   4   15   13   O3   C3   C3    120.001
   4   15   36   O3   C3   HC     59.999
  10   15   13   C3   C3   C3    119.998
  10   15   36   C3   C3   HC    179.974
  13   15   36   C3   C3   HC     60.002
  10   16   20   C3   C3   C2    119.559
  10   16   23   C3   C3   C3     80.436
  10   16   24   C3   C3   C2    119.554
  20   16   23   C2   C3   C3    160.005
  20   16   24   C2   C3   C2    120.887
  23   16   24   C3   C3   C2     39.118
   9   17   19   C3   C3   C3    119.565
   9   17   37   C3   C3   HC    160.285
   9   17   38   C3   C3   HC     80.145
  19   17   37   C3   C3   HC     80.150
  19   17   38   C3   C3   HC    160.291
  37   17   38   HC   C3   HC     80.140
   7   18   39   C3   C3   HC     90.000
   7   18   40   C3   C3   HC    179.974
   7   18   41   C3   C3   HC     90.000
  39   18   40   HC   C3   HC     90.000
  39   18   41   HC   C3   HC    179.974
  40   18   41   HC   C3   HC     90.000
  17   19   20   C3   C3   C2    119.556
  17   19   42   C3   C3   HC    160.301
  17   19   43   C3   C3   HC     80.155
  20   19   42   C2   C3   HC     80.142
  20   19   43   C2   C3   HC    160.288
  42   19   43   HC   C3   HC     80.146
  16   20   19   C3   C2   C3    119.559
  16   20   25   C3   C2   C2    120.881
  19   20   25   C3   C2   C2    119.560
   5   21   11   O2   C2   C3    120.000
   5   21   26   O2   C2   C3    119.997
  11   21   26   C3   C2   C3    120.002
  14   22   44   C3   C3   HC     90.000
  14   22   45   C3   C3   HC    179.974
  14   22   46   C3   C3   HC     90.000
  44   22   45   HC   C3   HC     90.000
  44   22   46   HC   C3   HC    179.974
  45   22   46   HC   C3   HC     90.000
  16   23   47   C3   C3   HC     90.008
  16   23   48   C3   C3   HC    179.974
  16   23   49   C3   C3   HC     90.004
  47   23   48   HC   C3   HC     89.997
  47   23   49   HC   C3   HC    179.974
  48   23   49   HC   C3   HC     89.991
  16   24   27   C3   C2   C2    119.559
  16   24   51   C3   C2   HC    120.227
  27   24   51   C2   C2   HC    120.214
  20   25   28   C2   C2   C2    119.558
  20   25   53   C2   C2   HC    120.219
  28   25   53   C2   C2   HC    120.223
   2   26   21   Cl   C3   C2    119.999
   2   26   54   Cl   C3   HC     80.000
   2   26   55   Cl   C3   HC    160.004
  21   26   54   C2   C3   HC    160.001
  21   26   55   C2   C3   HC     79.997
  54   26   55   HC   C3   HC     80.004
  24   27   28   C2   C2   C2    119.552
  24   27   56   C2   C2   HC    120.222
  28   27   56   C2   C2   HC    120.226
   6   28   25   O2   C2   C2    120.219
   6   28   27   O2   C2   C2    120.218
  25   28   27   C2   C2   C2    119.563


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


CHIRAL ATOMS
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974
  56   27   28   25    179.974