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NK-611 hydrochloride
NK-611 hydrochloride ID: API-28887
CAS:105760-98-3
Supplier:APIchem

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SMILES:Cl.O(C1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(=O)OC2)C1OC2C(OC(OC2)C)C(O)C1N(C)C	ChemMol.com
FORMULA: C31H38ClNO12
MASS: 652.0859
EXACT MASS: 651.2082533
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    9.4868     0.0000 
   O   3    6.6325     3.1209     0.0000 
   O   4    8.7377     1.7320     2.1073     0.0000 
   O   5   10.2977     4.0415     4.1809     2.6902     0.0000 
   O   6   11.5939     3.4641     5.0438     2.9999     2.0073     0.0000 
   O   7    8.6676     4.4242     3.1868     2.7088     1.8001     3.6691 
   O   8    5.1741     4.3138     1.7763     3.7755     5.9495     6.7665 
   O   9   10.9903     3.8320     6.1054     5.5076     7.8262     6.8047 
   O  10   10.0034     4.6249     6.1053     6.0860     8.6473     7.9416 
   O  11    6.8924     6.2450     5.7480     6.9282     9.5836     9.6436 
   O  12    3.7685     6.2450     4.0547     6.0000     8.2251     9.0000 
   O  13    4.9493     7.0000     5.5444     7.2111     9.6860    10.1489 
   N  14   11.2567     2.0000     4.6626     2.6457     3.4922     2.0000 
   C  15    7.7547     1.7321     1.6095     1.7321     4.4034     4.5826 
   C  16    6.9122     2.6458     1.6095     2.6458     5.2401     5.5677 
   C  17    8.6396     1.0000     2.5962     2.0000     4.6264     4.3589 
   C  18    7.0658     3.0000     2.5962     3.4641     6.1271     6.2450 
   C  19    8.7629     1.7320     3.3000     3.0000     5.6113     5.1961 
   C  20    7.5985     2.1710     0.9941     1.1980     3.6405     4.1960 
   C  21    8.0268     2.6458     3.3000     3.6056     6.2893     6.0828 
   C  22    9.5316     1.0000     2.9310     1.0000     3.0415     2.6457 
   C  23   10.4503     1.7320     3.8197     1.7320     2.6799     1.7320 
   C  24   10.6331     2.6457     4.0547     2.0000     1.7603     1.0000 
   C  25    9.9276     3.0000     3.5058     1.7320     1.0416     1.7320 
   C  26    6.1521     3.3393     0.9941     2.8059     5.1226     5.8052 
   C  27    8.9555     2.6457     2.5082     1.0000     1.7760     2.6457 
   C  28    6.3694     4.0000     3.1209     4.3589     6.9721     7.2111 
   C  29    9.7549     2.0073     4.2827     3.6229     6.0484     5.2837 
   C  30    8.3418     3.5081     4.2827     4.6264     7.2994     6.9721 
   C  31    8.2496     3.4922     2.2504     1.7604     2.0692     3.5080 
   C  32   10.0364     3.0488     5.0886     4.6401     7.0900     6.2774 
   C  33    9.3732     3.6690     5.0886     5.0692     7.6598     7.0584 
   C  34    9.7082     4.6536     4.0503     3.0693     1.0416     3.0489 
   C  35    5.3911     4.5826     2.9309     4.5826     7.0425     7.5498 
   C  36    6.7613     4.5826     4.1098     5.1962     7.8545     7.9372 
   C  37   12.1685     3.0000     5.5444     3.4641     3.6230     1.7321 
   C  38   11.2187     1.7320     4.7843     2.9999     4.3907     3.0000 
   C  39    6.2736     5.5677     4.7843     6.0828     8.7042     8.8881 
   C  40    4.7651     5.5678     3.8198     5.5678     7.9791     8.5440 
   C  41   10.2131     5.6381     4.9406     4.0693     1.7702     3.6625 
   C  42   10.9716     4.7056     6.6554     6.3165     8.7386     7.8037 
   C  43    5.2776     6.0000     4.6627     6.2450     8.7607     9.1651 
   C  44    7.8746     6.0828     6.0983     7.0000     9.6881     9.5394 
   C  45    3.2931     7.2111     5.0439     7.0000     9.2044    10.0000 
   H  46    8.2606     1.2840     1.8413     1.1922     3.8821     3.9651 
   H  47    6.3753     3.2528     1.8413     3.2177     5.7523     6.1686 
   H  48    9.1999     0.8743     3.2121     2.3716     4.8638     4.3318 
   H  49    7.2292     3.3533     3.2121     4.0131     6.6931     6.7055 
   H  50    7.6956     2.5112     1.1149     1.0801     3.1361     3.9348 
   H  51    8.2185     1.6830     1.6056     0.6512     3.2893     3.6323 
   H  52   10.0423     0.8743     3.4882     1.6199     3.3917     2.6008 
   H  53   10.3839     1.2346     3.8010     1.8396     3.2738     2.2901 
   H  54   10.7915     3.2380     4.3118     2.3715     1.2537     0.8743 
   H  55   10.5340     3.3496     4.1247     2.2883     0.9027     1.2313 
   H  56    8.3573     2.5961     1.8903     0.8696     2.3345     3.2367 
   H  57   10.2172     1.7865     4.4664     3.5019     5.7595     4.8306 
   H  58    7.9685     4.0532     4.4664     5.0497     7.7379     7.5118 
   H  59    7.8646     3.1284     1.6477     1.4463     2.5711     3.7574 
   H  60    7.7203     3.9195     2.1045     2.2141     2.5785     4.1211 
   H  61    9.3915     5.0822     4.0947     3.4251     1.6616     3.6688 
   H  62    5.2438     4.4186     2.4046     4.2029     6.5658     7.1975 
   H  63    7.3805     4.4187     4.3849     5.2330     7.9188     7.8437 
   H  64   11.7657     4.0130     5.3115     3.3532     1.7670     0.6200 
   H  65   11.8387     2.3520     5.3903     3.5504     4.6680     3.0634 
   H  66   11.2399     1.8396     4.9605     3.3532     4.9673     3.6200 
   H  67   10.5988     1.1120     4.1825     2.4824     4.1875     3.0634 
   H  68   11.9372     3.0635     5.3061     3.1995     3.0299     1.1120 
   H  69   12.7404     3.6200     6.1094     4.0130     3.8351     1.8397 
   H  70   12.4265     3.0634     5.8392     3.8121     4.2238     2.3521 
   H  71    9.6977     5.7696     4.7193     4.1205     2.1527     4.1288 
   H  72   10.5616     6.2510     5.5115     4.6893     2.3256     4.1197 
   H  73   10.7397     5.5729     5.2266     4.1121     1.5498     3.2480 
   H  74   11.5864     4.9795     7.1283     6.6443     8.9748     7.9157 
   H  75   11.1353     5.3021     7.1283     6.8894     9.3402     8.4233 
   H  76    5.4140     7.3297     6.0661     7.6541    10.1762    10.5567 
   H  77    7.7897     5.4650     5.5424     6.3869     9.0761     8.9202 
   H  78    8.4857     6.0634     6.3849     7.1151     9.8037     9.5270 
   H  79    8.0068     6.7008     6.6655     7.6141    10.3010    10.1585 
   H  80    3.8783     7.0878     5.1622     7.0274     9.3428    10.0191 
   H  81    3.1252     7.8144     5.6591     7.6201     9.8138    10.6200 
   H  82    2.7232     7.3846     5.0002     7.0274     9.1062    10.0191 
   H  83    1.0000    10.4868     7.6226     9.7257    11.2271    12.5641 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.8070     0.0000 
   O   9    8.2153     6.3302     0.0000 
   O  10    8.7065     5.8469     1.6765     0.0000 
   O  11    8.9196     4.4609     5.2051     3.6988     0.0000 
   O  12    7.0063     2.2786     7.2383     6.2434     3.4641     0.0000 
   O  13    8.6765     3.8776     6.8862     5.5367     2.0000     2.0000 
   N  14    4.6536     6.1342     4.8302     6.0616     8.1853     8.1853 
   C  15    4.0488     2.5818     4.5303     4.7117     5.1961     4.5826 
   C  16    4.6208     1.7763     4.7117     4.5303     4.3589     3.6055 
   C  17    4.6402     3.4783     3.6552     4.0882     5.2915     5.2915 
   C  18    5.6079     2.2533     4.0882     3.6552     3.4641     3.4641 
   C  19    5.6239     3.7444     2.8061     3.0904     4.5826     5.1962 
   C  20    3.0806     2.5787     5.4641     5.7056     5.9706     4.8054 
   C  21    6.0487     3.2418     3.0904     2.8061     3.6055     4.3589 
   C  22    3.5322     4.4370     4.8136     5.6172     7.0000     6.5575 
   C  23    3.6767     5.4034     5.2435     6.2633     7.9372     7.5498 
   C  24    3.0693     5.7685     6.2435     7.2382     8.7178     8.0000 
   C  25    2.0694     5.2767     6.7929     7.6078     8.6602     7.5499 
   C  26    4.1798     1.0000     5.7056     5.4640     4.7720     3.1963 
   C  27    1.8002     4.2817     6.4669     7.0854     7.8102     6.5575 
   C  28    6.2775     2.1370     4.6249     3.8319     2.6457     2.6458 
   C  29    6.3252     4.7813     1.9019     2.6620     5.0348     6.1272 
   C  30    7.0901     3.9492     2.6620     1.9018     2.9655     4.5812 
   C  31    1.0416     3.9645     7.2321     7.6741     7.9295     6.2196 
   C  32    7.3306     5.3023     1.0355     1.6788     4.6163     6.3072 
   C  33    7.6747     4.9454     1.6789     1.0355     3.6023     5.6078 
   C  34    1.0416     5.7457     8.4850     9.1542     9.7027     7.9794 
   C  35    6.1047     1.4610     5.6172     4.8135     3.0000     1.7321 
   C  36    7.2459     3.0804     4.3478     3.2436     1.7320     3.0000 
   C  37    5.0694     7.0810     5.5367     6.8862     9.1651     9.1652 
   C  38    5.3622     6.0457     3.8529     5.1555     7.5498     7.9372 
   C  39    7.9663     3.4609     5.1555     3.8528     1.0000     2.6458 
   C  40    6.9446     2.1504     6.2634     5.2435     2.6458     1.0000 
   C  41    1.7702     6.5770     9.4661    10.1538    10.6446     8.7664 
   C  42    9.0056     6.6194     1.0354     1.0355     4.7316     7.2041 
   C  43    7.8310     3.0896     6.0616     4.8302     1.7321     1.7320 
   C  44    9.2031     5.0331     4.4643     2.8627     1.0000     4.3589 
   C  45    7.9402     3.2682     7.9416     6.8047     3.6056     1.0000 
   H  46    3.7247     3.1090     4.5918     4.9827     5.7683     5.1787 
   H  47    4.9945     1.3517     4.9827     4.5917     3.9255     2.9925 
   H  48    5.0717     4.0584     3.1502     3.7837     5.4428     5.7745 
   H  49    6.2220     2.6969     3.7837     3.1502     2.9435     3.5191 
   H  50    2.4617     2.8781     6.0077     6.3109     6.5432     5.1511 
   H  51    3.0454     3.1769     5.2401     5.6619     6.3008     5.3744 
   H  52    4.0825     4.9050     4.4423     5.3996     7.1150     6.9530 
   H  53    4.1307     5.2605     4.6235     5.6633     7.4796     7.3256 
   H  54    2.8080     6.0670     6.8635     7.8459     9.2230     8.3273 
   H  55    2.4392     5.8940     7.0548     7.9739     9.2002     8.1656 
   H  56    1.9017     3.6655     6.3313     6.8109     7.2995     5.9428 
   H  57    6.2059     5.1622     2.0670     3.1337     5.6547     6.6422 
   H  58    7.4109     3.8770     3.1337     2.0669     2.3455     4.2006 
   H  59    1.6387     3.3909     6.7711     7.1317     7.3095     5.6602 
   H  60    1.1173     3.6899     7.5652     7.8876     7.8523     5.8939 
   H  61    0.9087     5.7082     8.9093     9.4944     9.8218     7.8914 
   H  62    5.5473     0.8411     5.8923     5.2322     3.6200     1.8397 
   H  63    7.4468     3.5526     3.7719     2.6237     1.8396     3.6200 
   H  64    3.5421     7.0667     7.4196     8.5355    10.1333     9.3254 
   H  65    5.7877     6.6657     4.0448     5.4677     8.0561     8.5469 
   H  66    5.8445     6.0734     3.2538     4.6133     7.1975     7.8437 
   H  67    4.9777     5.4257     3.7547     4.9023     7.0616     7.3293 
   H  68    4.5419     6.9205     5.9639     7.2341     9.3023     9.0685 
   H  69    5.4045     7.6747     6.0166     7.4191     9.7747     9.7747 
   H  70    5.6157     7.2909     5.1489     6.5785     9.0685     9.3023 
   H  71    1.5498     6.2776     9.5990    10.1901    10.4623     8.4166 
   H  72    2.3255     7.1142    10.0763    10.7736    11.2336     9.2749 
   H  73    2.1527     6.9191     9.3724    10.1553    10.8593     9.1449 
   H  74    9.3493     7.1791     1.1496     1.6469     5.3310     7.8182 
   H  75    9.5667     6.9734     1.6468     1.1496     4.6674     7.3816 
   H  76    9.2210     4.4397     6.8922     5.4496     1.7733     2.6200 
   H  77    8.6211     4.5733     4.0384     2.5247     1.1766     4.1517 
   H  78    9.4281     5.4502     4.0613     2.4078     1.6199     4.9340 
   H  79    9.7898     5.5242     4.9315     3.2839     1.1766     4.6403 
   H  80    8.1692     3.3986     7.5351     6.3256     3.0148     1.1766 
   H  81    8.5267     3.8845     8.4080     7.2007     3.8243     1.6200 
   H  82    7.7540     3.2528     8.3743     7.3051     4.2048     1.1766 
   H  83    9.5673     6.1739    11.9331    10.8985     7.6693     4.6958 

              O  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    9.0000     0.0000 
   C  15    5.5677     3.6055     0.0000 
   C  16    4.5826     4.5826     1.0000     0.0000 
   C  17    6.0000     2.9999     1.0001     1.7321     0.0000 
   C  18    4.0000     5.0000     1.7320     1.0000     2.0000     0.0000 
   C  19    5.5678     3.6055     1.7321     2.0000     1.0000     1.7321 
   C  20    6.0811     3.6734     0.9942     1.6118     1.8228     2.5577 
   C  21    4.5826     4.5826     2.0000     1.7320     1.7321     1.0000 
   C  22    7.5499     1.7320     2.0000     3.0000     1.7320     3.6056 
   C  23    8.5440     1.0000     3.0000     4.0000     2.6457     4.5826 
   C  24    9.1651     1.7320     3.6056     4.5826     3.4641     5.2915 
   C  25    8.8882     2.6457     3.4641     4.3589     3.6055     5.1962 
   C  26    4.5700     5.1351     1.6117     0.9941     2.5576     1.8227 
   C  27    7.9373     2.9999     2.6458     3.4641     3.0000     4.3589 
   C  28    3.0000     6.0000     2.6457     1.7320     3.0000     1.0000 
   C  29    6.2861     3.4482     2.6799     3.0416     1.7603     2.6903 
   C  30    4.3384     5.3334     3.0415     2.6799     2.6902     1.7603 
   C  31    7.7917     4.0415     3.0072     3.6020     3.6230     4.5813 
   C  32    6.1309     4.3831     3.5321     3.6766     2.7087     3.0693 
   C  33    5.2126     5.2483     3.6766     3.5321     3.0692     2.7087 
   C  34    9.5890     4.4241     4.6477     5.3519     5.0693     6.3072 
   C  35    2.6458     6.5574     2.9999     2.0000     3.6055     1.7320 
   C  36    2.6458     6.5574     3.4641     2.6457     3.6056     1.7320 
   C  37   10.0000     1.0001     4.5826     5.5678     4.0000     6.0000 
   C  38    8.5440     1.0000     3.4641     4.3589     2.6457     4.5826 
   C  39    1.7321     7.5498     4.3589     3.4641     4.5826     2.6457 
   C  40    1.7320     7.5498     4.0000     3.0000     4.5826     2.6458 
   C  41   10.4464     5.2622     5.6344     6.3083     6.0693     7.2755 
   C  42    6.5684     5.8432     5.1498     5.1498     4.3753     4.3753 
   C  43    1.0000     8.0000     4.5826     3.6056     5.0001     3.0000 
   C  44    3.0000     7.9372     5.2915     4.5826     5.1962     3.6055 
   C  45    1.7320     9.1651     5.5677     4.5826     6.2450     4.3589 
   H  46    6.1870     3.0303     0.6200     1.6178     0.9389     2.3125 
   H  47    3.9937     5.2006     1.6178     0.6200     2.3125     0.9389 
   H  48    6.3328     2.7430     1.6200     2.2901     0.6200     2.3716 
   H  49    3.7289     5.3371     2.2901     1.6200     2.3716     0.6200 
   H  50    6.5500     3.7216     1.6057     2.1923     2.3525     3.1607 
   H  51    6.5601     3.0570     1.1150     1.9966     1.6049     2.8394 
   H  52    7.8169     1.2347     2.3716     3.3533     1.8396     3.8242 
   H  53    8.1966     0.8743     2.7431     3.7289     2.2145     4.2029 
   H  54    9.5825     2.2901     4.0601     5.0104     4.0130     5.7745 
   H  55    9.4816     2.5961     4.0110     4.9324     4.0571     5.7393 
   H  56    7.3525     3.3496     2.2109     2.9408     2.7386     3.8755 
   H  57    6.8816     2.9279     2.8621     3.3913     1.8710     3.1811 
   H  58    3.7768     5.9200     3.3912     2.8620     3.1810     1.8710 
   H  59    7.1920     3.9755     2.4343     2.9861     3.1270     3.9699 
   H  60    7.5612     4.6278     3.1767     3.6144     3.9160     4.6131 
   H  61    9.5810     4.9981     4.8904     5.5081     5.4086     6.4885 
   H  62    3.1408     6.3469     2.7430     1.7732     3.4849     1.8396 
   H  63    3.1408     6.3470     3.5191     2.8292     3.4849     1.8397 
   H  64   10.5567     2.6200     5.0104     5.9770     4.8707     6.7055 
   H  65    9.1131     1.1766     4.0841     4.9753     3.2566     5.1724 
   H  66    8.3093     1.6200     3.5191     4.3318     2.6008     4.4186 
   H  67    7.9824     1.1766     2.8441     3.7436     2.0402     4.0019 
   H  68   10.0193     1.1767     4.5068     5.5056     4.0478     6.0320 
   H  69   10.6200     1.6200     5.1928     6.1810     4.6200     6.6200 
   H  70   10.0193     1.1767     4.7391     5.6973     4.0478     6.0320 
   H  71   10.1551     5.5977     5.5766     6.1705     6.1045     7.1567 
   H  72   10.9901     5.8077     6.2483     6.9075     6.6893     7.8798 
   H  73   10.7655     4.9817     5.7587     6.5025     6.0973     7.4442 
   H  74    7.1834     5.9276     5.5871     5.6608     4.7565     4.9278 
   H  75    6.5808     6.4631     5.6608     5.5871     4.9278     4.7565 
   H  76    0.6200     9.3254     5.9770     5.0104     6.3328     4.3433 
   H  77    3.0634     7.3293     4.6841     4.0018     4.5761     3.0147 
   H  78    3.6200     7.8437     5.4428     4.8212     5.2330     3.8242 
   H  79    3.0634     8.5468     5.9014     5.1724     5.8161     4.2047 
   H  80    1.1121     9.0684     5.5054     4.5067     6.1022     4.1517 
   H  81    1.8397     9.7747     6.1810     5.1928     6.8429     4.9340 
   H  82    2.3521     9.3022     5.6971     4.7390     6.4446     4.6402 
   H  83    5.6872    12.2536     8.7547     7.9092     9.6376     8.0438 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6957     0.0000 
   C  21    1.0001     2.9793     0.0000 
   C  22    2.6457     1.9415     3.4641     0.0000 
   C  23    3.4641     2.8565     4.3589     1.0000     0.0000 
   C  24    4.3589     3.1963     5.1962     1.7320     1.0000     0.0000 
   C  25    4.5826     2.8075     5.2915     2.0000     1.7320     1.0000 
   C  26    2.9792     1.6095     2.6955     3.4375     4.4075     4.8054 
   C  27    4.0000     1.8685     4.5826     1.7320     2.0000     1.7320 
   C  28    2.6458     3.3393     1.7320     4.5826     5.5677     6.2450 
   C  29    1.0416     3.5797     1.7761     3.0071     3.6019     4.5811 
   C  30    1.7760     4.0180     1.0416     4.4034     5.2401     6.1271 
   C  31    4.5979     2.0417     5.0071     2.6799     3.0415     2.6902 
   C  32    1.8001     4.4873     2.0693     4.0487     4.6207     5.6078 
   C  33    2.0693     4.6704     1.8001     4.6476     5.3518     6.3072 
   C  34    6.0693     3.7501     6.6241     3.6767     3.5322     2.7088 
   C  35    3.4641     3.4375     2.6457     5.0000     6.0000     6.5574 
   C  36    3.0000     4.2538     2.0000     5.2915     6.2450     7.0000 
   C  37    4.5826     4.5700     5.5678     2.6458     1.7321     2.0000 
   C  38    2.9999     3.7997     4.0000     2.0000     1.7320     2.6457 
   C  39    4.0000     5.0699     2.9999     6.2450     7.2111     7.9372 
   C  40    4.3590     4.4076     3.4641     6.0000     7.0000     7.5499 
   C  41    7.0693     4.7187     7.6173     4.6529     4.4273     3.5302 
   C  42    3.4301     6.1249     3.4301     5.7027     6.2065     7.2040 
   C  43    4.5826     5.1352     3.6055     6.5575     7.5499     8.1854 
   C  44    4.3589     6.1630     3.4641     6.9282     7.8102     8.6602 
   C  45    6.0828     5.8053     5.1961     7.5498     8.5440     9.0000 
   H  46    1.9005     0.9342     2.4176     1.3851     2.3844     2.9925 
   H  47    2.4176     2.1135     1.9004     3.6171     4.6169     5.1787 
   H  48    0.8743     2.4030     1.8397     1.8397     2.6008     3.5191 
   H  49    1.8397     3.1609     0.8743     4.0601     5.0104     5.7745 
   H  50    3.2738     0.6200     3.5980     2.0304     2.8097     2.9514 
   H  51    2.5790     0.6200     3.0651     1.3253     2.2390     2.6339 
   H  52    2.6008     2.4942     3.5192     0.6200     0.8743     1.8397 
   H  53    2.9435     2.8088     3.8787     0.8743     0.6200     1.6200 
   H  54    4.9340     3.5349     5.7415     2.2901     1.6200     0.6200 
   H  55    5.0071     3.4060     5.7716     2.3681     1.8352     0.8696 
   H  56    3.7245     1.3290     4.1990     1.8352     2.3681     2.2883 
   H  57    1.4558     3.6650     2.3300     2.7518     3.2036     4.2005 
   H  58    2.3299     4.3310     1.4558     4.9111     5.7816     6.6421 
   H  59    4.0769     1.4502     4.4286     2.4380     2.9921     2.8477 
   H  60    4.8530     2.1825     5.1502     3.1853     3.6295     3.3101 
   H  61    6.4042     3.9432     6.8875     4.1314     4.0798     3.2991 
   H  62    3.5191     3.0226     2.8291     4.7206     5.7152     6.1987 
   H  63    2.7431     4.3939     1.7732     5.2100     6.1257     6.9386 
   H  64    5.7414     4.5283     6.6018     3.1407     2.2901     1.4158 
   H  65    3.5504     4.4019     4.5475     2.5558     2.1114     2.9083 
   H  66    2.7430     4.0034     3.7289     2.3715     2.2901     3.2380 
   H  67    2.4824     3.2043     3.4769     1.4955     1.5200     2.5121 
   H  68    4.7391     4.3615     5.6973     2.5121     1.5201     1.4956 
   H  69    5.1927     5.1450     6.1810     3.2380     2.2901     2.3716 
   H  70    4.5067     4.8494     5.5056     2.9083     2.1115     2.5558 
   H  71    7.0999     4.6211     7.5753     4.8109     4.7083     3.8761 
   H  72    7.6893     5.3251     8.2339     5.2627     5.0023     4.0798 
   H  73    7.0930     4.8936     7.7091     4.5742     4.2194     3.2664 
   H  74    3.8553     6.5443     3.9614     5.9629     6.3818     7.3816 
   H  75    3.9614     6.6455     3.8553     6.3010     6.8215     7.8181 
   H  76    5.8194     6.5505     4.8212     7.9350     8.9210     9.5825 
   H  77    3.7436     5.5686     2.8440     6.3081     7.1916     8.0402 
   H  78    4.3318     6.3588     3.5191     6.9559     7.7952     8.6824 
   H  79    4.9753     6.7619     4.0840     7.5482     8.4290     9.2802 
   H  80    5.8449     5.8468     4.9155     7.5040     8.5035     9.0213 
   H  81    6.6487     6.4253     5.7415     8.1661     9.1611     9.6200 
   H  82    6.3723     5.8297     5.5322     7.6458     8.6289     9.0213 
   H  83    9.7483     8.5923     8.9966    10.5273    11.4418    11.6089 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.3759     0.0000 
   C  27    1.0000     3.3969     0.0000 
   C  28    6.0828     2.1709     5.1962     0.0000 
   C  29    5.0070     4.0180     4.5978     3.5081     0.0000 
   C  30    6.2893     3.5796     5.6113     2.0073     2.0694     0.0000 
   C  31    1.7760     3.2396     1.0417     5.2838     5.3338     6.0485 
   C  32    6.0486     4.6703     5.6238     3.6691     1.0416     1.8001 
   C  33    6.6240     4.4872     6.0692     3.0488     1.8001     1.0416 
   C  34    1.8002     5.0396     2.0694     7.0585     6.6410     7.6599 
   C  35    6.2450     1.9415     5.2915     1.0000     4.4034     3.0071 
   C  36    6.9282     3.1697     6.0828     1.0000     3.6460     1.7165 
   C  37    3.0000     6.0811     3.6055     7.0000     4.3383     6.2861 
   C  38    3.4641     5.0699     3.6055     5.5677     2.6223     4.6219 
   C  39    7.8102     3.7997     6.9282     1.7320     4.6219     2.6224 
   C  40    7.2111     2.8566     6.2450     1.7321     5.2402     3.6020 
   C  41    2.7152     5.9347     3.0693     7.9989     7.6320     8.6546 
   C  42    7.6991     6.1248     7.2990     4.7057     2.7052     2.7052 
   C  43    7.9373     3.6734     7.0000     2.0000     5.3335     3.4483 
   C  44    8.7178     5.1687     7.9373     3.0000     4.6115     2.6039 
   C  45    8.5440     4.1960     7.5499     3.4641     6.9722     5.2838 
   H  46    2.9083     2.1134     2.1659     3.2528     2.6929     3.4456 
   H  47    4.9081     0.9342     3.9820     1.2840     3.4456     2.6929 
   H  48    3.8242     3.1608     3.3533     3.3533     1.2536     2.6445 
   H  49    5.7415     2.4029     4.9340     0.8743     2.6445     1.2537 
   H  50    2.3989     1.9925     1.4081     3.9010     4.1104     4.6375 
   H  51    2.3675     2.1908     1.5324     3.7156     3.3382     4.1013 
   H  52    2.3716     3.9071     2.2900     4.8212     2.7415     4.3755 
   H  53    2.2901     4.2612     2.3715     5.2004     3.0015     4.7129 
   H  54    0.8743     5.1351     1.8396     6.7055     5.1923     6.6931 
   H  55    0.6200     4.9863     1.6200     6.6468     5.3357     6.7470 
   H  56    1.6200     2.7960     0.6200     4.6669     4.4346     5.2389 
   H  57    4.7260     4.3310     4.4322     4.0532     0.6200     2.6893 
   H  58    6.7453     3.6649     6.0158     1.7864     2.6893     0.6200 
   H  59    2.0633     2.6301     1.1174     4.6638     4.8693     5.4680 
   H  60    2.3902     3.0900     1.6388     5.2205     5.6637     6.1830 
   H  61    2.3552     5.0881     2.4435     7.1780     7.0406     7.9287 
   H  62    5.8141     1.4445     4.8399     1.4158     4.5169     3.3673 
   H  63    6.9559     3.5009     6.1648     1.4158     3.2444     1.2093 
   H  64    1.8396     6.1317     2.8291     7.6540     5.8745     7.5158 
   H  65    3.8121     5.6896     4.0750     6.1504     3.0584     5.1051 
   H  66    4.0130     5.1279     4.0600     5.3762     2.1846     4.2397 
   H  67    3.1995     4.4502     3.1879     4.9941     2.2733     4.1750 
   H  68    2.4825     5.9260     3.1879     7.0275     4.6247     6.4871 
   H  69    3.3533     6.6754     4.0601     7.6200     4.9114     6.8834 
   H  70    3.5505     6.2937     4.0750     7.0274     4.1259     6.1414 
   H  71    2.9762     5.7083     3.1361     7.8228     7.7338     8.6168 
   H  72    3.3074     6.5050     3.6893     8.5886     8.2476     9.2719 
   H  73    2.5798     6.2150     3.1266     8.2181     7.5797     8.7364 
   H  74    7.9422     6.6455     7.6097     5.3022     3.0247     3.2962 
   H  75    8.2997     6.5443     7.8775     4.9795     3.2962     3.0246 
   H  76    9.3512     5.0810     8.4158     3.3533     6.4615     4.4469 
   H  77    8.1021     4.6336     7.3293     2.4824     4.0325     1.9994 
   H  78    8.8105     5.4923     8.0774     3.3533     4.4429     2.5566 
   H  79    9.3339     5.7209     8.5469     3.5505     5.2000     3.2143 
   H  80    8.6289     4.2533     7.6458     3.1995     6.6833     4.8962 
   H  81    9.1611     4.8160     8.1661     4.0131     7.5153     5.7637 
   H  82    8.5035     4.2298     7.5040     3.8121     7.3025     5.7125 
   H  83   10.8872     7.1520     9.9218     7.3221    10.7340     9.2770 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.3252     0.0000 
   C  33    6.6410     1.0416     0.0000 
   C  34    1.8001     7.6747     8.1386     0.0000 
   C  35    5.1803     4.6476     4.0487     6.9804     0.0000 
   C  36    6.2396     3.5164     2.6753     7.9976     1.7320     0.0000 
   C  37    4.6264     5.2125     6.1308     4.6402     7.5498     7.5499 
   C  38    4.6203     3.4807     4.4053     5.2642     6.2449     6.0000 
   C  39    6.9902     4.4053     3.4807     8.7751     2.0000     1.0000 
   C  40    6.0636     5.3519     4.6207     7.8593     1.0001     2.0000 
   C  41    2.7152     8.6677     9.1385     1.0000     7.8671     8.9510 
   C  42    7.9968     1.6764     1.6765     9.3461     5.7027     4.2149 
   C  43    6.9124     5.2484     4.3832     8.7124     1.7321     1.7321 
   C  44    8.1829     4.0214     2.9800     9.9115     3.6055     2.0000 
   C  45    7.1843     7.0585     6.2774     8.9282     2.6458     3.6055 
   H  46    2.6974     3.6467     3.9527     4.2187     3.6170     4.0386 
   H  47    4.0067     3.9527     3.6466     5.7897     1.3850     2.2684 
   H  48    4.0819     2.2706     2.8080     5.4076     4.0601     3.8242 
   H  49    5.1924     2.8080     2.2706     6.9059     1.8396     1.2346 
   H  50    1.4247     5.0507     5.2754     3.1605     3.9066     4.8375 
   H  51    2.0200     4.3120     4.6315     3.5591     3.9335     4.5696 
   H  52    3.2738     3.7697     4.4793     4.1306     5.3370     5.4428 
   H  53    3.3917     4.0118     4.7687     4.0825     5.7152     5.8141 
   H  54    2.6444     6.2219     6.9058     2.2707     6.9530     7.4969 
   H  55    2.3345     6.3730     7.0141     1.9017     6.8416     7.4694 
   H  56    0.9028     5.4321     5.7814     2.4392     4.7083     5.5814 
   H  57    5.2540     1.4559     2.3594     6.4277     4.9111     4.2482 
   H  58    6.3727     2.3593     1.4558     8.0385     2.7518     1.2251 
   H  59    0.6200     5.8354     6.0965     2.4124     4.5716     5.6209 
   H  60    0.6200     6.6225     6.8522     2.0980     5.0009     6.2024 
   H  61    1.9072     8.0639     8.4686     0.6200     7.0133     8.1415 
   H  62    4.6510     4.8892     4.3980     6.4486     0.6200     2.2901 
   H  63    6.4209     2.9907     2.0932     8.1404     2.2900     0.6200 
   H  64    3.5612     6.8768     7.6388     2.7810     7.9350     8.4157 
   H  65    5.1070     3.8187     4.7951     5.5980     6.8484     6.5442 
   H  66    5.0458     2.9529     3.9198     5.8105     6.1256     5.7152 
   H  67    4.1692     3.2274     4.0730     4.9854     5.6450     5.4718 
   H  68    4.1782     5.5553     6.4248     4.0573     7.5041     7.6459 
   H  69    5.0547     5.7540     6.6945     4.8734     8.1660     8.1660 
   H  70    5.1106     4.9244     5.8878     5.2316     7.6458     7.5041 
   H  71    2.5798     8.7584     9.1638     1.1766     7.6177     8.7943 
   H  72    3.3073     9.2842     9.7585     1.6200     8.4296     9.5469 
   H  73    2.9762     8.6209     9.1553     1.1766     8.1561     9.1471 
   H  74    8.3575     2.0571     2.2574     9.6330     6.3010     4.8324 
   H  75    8.5504     2.2574     2.0571     9.9315     5.9629     4.3823 
   H  76    8.3165     6.2074     5.2411    10.1162     3.1408     2.8292 
   H  77    7.5960     3.5043     2.4713     9.3137     3.1878     1.4955 
   H  78    8.3962     3.7404     2.7101    10.0888     4.0601     2.3716 
   H  79    8.7743     4.5642     3.5244    10.5119     4.0750     2.5558 
   H  80    7.3607     6.6898     5.8597     9.1325     2.5121     3.1879 
   H  81    7.7869     7.5534     6.7339     9.5217     3.2380     4.0602 
   H  82    7.0580     7.4606     6.7264     8.7630     2.9083     4.0751 
   H  83    9.1912    10.9912    10.3019    10.6047     6.3543     7.6655 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.7321     0.0000 
   C  39    8.5440     6.9999     0.0000 
   C  40    8.5441     7.2111     1.7321     0.0000 
   C  41    5.3519     6.1506     9.7040     8.7144     0.0000 
   C  42    6.5683     4.8750     4.8750     6.2066    10.3371     0.0000 
   C  43    9.0001     7.5498     1.0001     1.0000     9.5958     5.8433 
   C  44    8.8882     7.2111     1.7320     3.4641    10.8811     3.8743 
   C  45   10.1489     8.8881     3.0000     1.7320     9.6901     7.8037 
   H  46    3.9937     2.9854     4.9541     4.6170     5.2162     5.3099 
   H  47    6.1871     4.9541     2.9854     2.3844     6.7216     5.3099 
   H  48    3.7289     2.2146     4.8212     5.0105     6.4029     3.9463 
   H  49    6.3328     4.8212     2.2145     2.6009     7.8793     3.9463 
   H  50    4.5412     4.0042     5.6240     4.8467     4.1173     6.7024 
   H  51    3.9500     3.2282     5.4428     4.9210     4.5534     5.9801 
   H  52    2.2146     1.3800     6.4221     6.3328     5.0803     5.3806 
   H  53    1.8397     1.2346     6.7959     6.7115     5.0031     5.5885 
   H  54    2.3716     3.2380     8.4157     7.9350     3.0068     7.8228 
   H  55    2.7386     3.5145     8.3685     7.8134     2.6706     7.9960 
   H  56    4.0571     3.8199     6.3962     5.6505     3.4235     7.1060 
   H  57    3.7767     2.0473     5.2303     5.7818     7.4043     3.0036 
   H  58    6.8816     5.2303     2.0474     3.2037     9.0254     3.0036 
   H  59    4.6705     4.4326     6.3707     5.4672     3.3352     7.4976 
   H  60    5.2388     5.1608     6.8879     5.8294     2.8871     8.2797 
   H  61    5.2496     5.8088     8.8718     7.8493     0.8755     9.7399 
   H  62    7.3256     6.1256     2.6200     1.4158     7.3150     6.0712 
   H  63    7.3256     5.7153     1.4157     2.6200     9.1127     3.5995 
   H  64    2.2901     3.6200     9.3511     8.9210     3.2577     8.4153 
   H  65    1.5201     0.6200     7.5432     7.8087     6.4382     5.0798 
   H  66    2.2901     0.6200     6.7114     7.0643     6.7171     4.2820 
   H  67    2.1115     0.6200     6.4704     6.6177     5.9142     4.7429 
   H  68    0.6201     2.1115     8.6290     8.5037     4.7436     6.9864 
   H  69    0.6200     2.2901     9.1610     9.1611     5.4988     7.0518 
   H  70    0.6200     1.5201     8.5036     8.6290     5.9626     6.1843 
   H  71    5.7756     6.4403     9.5035     8.4265     0.6200    10.4342 
   H  72    5.8359     6.7163    10.2866     9.2591     0.6200    10.9524 
   H  73    4.9697     5.9119     9.9393     9.0356     0.6200    10.2766 
   H  74    6.5808     4.9371     5.4937     6.8215    10.6151     0.6200 
   H  75    7.1834     5.4937     4.9371     6.3818    10.9250     0.6200 
   H  76   10.3240     8.8161     1.8397     2.2901    10.9890     6.4849 
   H  77    8.2852     6.6176     1.5200     3.1995    10.2872     3.5590 
   H  78    8.7696     7.0643     2.2900     4.0130    11.0706     3.3824 
   H  79    9.4933     7.8086     2.1114     3.8121    11.4776     4.2571 
   H  80   10.0616     8.7271     2.4825     1.5200     9.9327     7.3385 
   H  81   10.7604     9.4829     3.3533     2.2901    10.2700     8.2149 
   H  82   10.2729     9.0887     3.5506     2.1114     9.4818     8.2893 
   H  83   13.1621    12.2187     7.1184     5.6821    11.0691    11.8805 

              C  43      C  44      C  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    2.6458     0.0000 
   C  45    2.0000     4.5826     0.0000 
   H  46    5.2006     5.8113     6.1686     0.0000 
   H  47    3.0303     4.2591     3.9651     2.2330     0.0000 
   H  48    5.3371     5.2330     6.7055     1.4813     2.8363     0.0000 
   H  49    2.7431     3.0074     4.3318     2.8363     1.4813     2.6200 
   H  50    5.6280     6.7653     6.1451     1.4180     2.6431     2.8933 
   H  51    5.5940     6.4057     6.3739     0.6793     2.5666     2.0991 
   H  52    6.8180     6.9559     7.9350     1.7975     3.9724     1.7320 
   H  53    7.1975     7.3023     8.3093     2.1593     4.3484     2.0699 
   H  54    8.6142     9.2024     9.3254     3.4622     5.5888     4.1077 
   H  55    8.5241     9.2204     9.1606     3.4325     5.4938     4.2065 
   H  56    6.4265     7.4763     6.9337     1.8287     3.4264     3.1817 
   H  57    5.9201     5.2235     7.5119     2.7379     3.8582     1.2637 
   H  58    2.9280     2.0298     4.8307     3.8581     2.7378     3.2042 
   H  59    6.3035     7.5684     6.6355     2.1889     3.3868     3.6291 
   H  60    6.7230     8.1794     6.8345     2.9771     3.9372     4.4262 
   H  61    8.7391    10.0899     8.8146     4.5191     5.8963     5.7936 
   H  62    2.2901     4.2100     2.8292     3.3399     1.1724     4.0016 
   H  63    2.2901     1.7732     4.2100     4.0476     2.5696     3.6056 
   H  64    9.5825    10.0650    10.3239     4.4016     6.5641     4.8860 
   H  65    8.1225     7.6699     9.4933     3.6016     5.5677     2.8008 
   H  66    7.3256     6.7959     8.7695     3.1225     4.8986     2.0698 
   H  67    6.9852     6.7780     8.2852     2.3713     4.3423     1.6531 
   H  68    9.0214     9.0888    10.0617     3.8961     6.1245     3.8672 
   H  69    9.6200     9.4828    10.7603     4.5989     6.8006     4.3433 
   H  70    9.0214     8.7272    10.2729     4.1821     6.3103     3.6910 
   H  71    9.3354    10.7530     9.3175     5.2134     6.5391     6.4879 
   H  72   10.1543    11.4848    10.1831     5.8350     7.3084     7.0206 
   H  73    9.8882    11.0425    10.0870     5.2920     6.9548     6.3773 
   H  74    6.4632     4.4530     8.4234     5.6955     5.8558     4.2782 
   H  75    5.9276     3.7448     7.9157     5.8558     5.6954     4.5250 
   H  76    1.4158     2.7431     2.2901     6.5922     4.4432     6.6200 
   H  77    2.5121     0.6201     4.5067     5.1970     3.7116     4.6179 
   H  78    3.2380     0.6200     5.1927     5.9232     4.5648     5.1962 
   H  79    2.9083     0.6200     4.7390     6.4266     4.8241     5.8491 
   H  80    1.4955     4.0019     0.6200     6.1191     3.8877     6.5219 
   H  81    2.3716     4.8213     0.6201     6.7839     4.5741     7.2920 
   H  82    2.5558     5.1724     0.6201     6.2792     4.1351     6.9399 
   H  83    6.1183     8.6634     4.1184     9.2601     7.3680    10.1958 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.7694     0.0000 
   H  51    3.4049     0.8295     0.0000 
   H  52    4.2100     2.6381     1.8939     0.0000 
   H  53    4.5826     2.8970     2.1965     0.3800     0.0000 
   H  54    6.2815     3.1970     3.0224     2.4522     2.2400     0.0000 
   H  55    6.2677     3.0159     2.9358     2.6159     2.4478     0.3759 
   H  56    4.4693     0.8038     1.1505     2.4478     2.6159     2.4515 
   H  57    3.2043     4.1380     3.3261     2.3809     2.5868     4.8193 
   H  58    1.2637     4.9492     4.4878     4.9261     5.2729     7.1938 
   H  59    4.5834     0.8306     1.5312     3.0555     3.2372     2.9310 
   H  60    5.2325     1.5805     2.3273     3.7949     3.9436     3.2537 
   H  61    7.0990     3.3299     3.8435     4.6240     4.6066     2.8839 
   H  62    2.1301     3.4369     3.5651     5.1140     5.4861     6.5574 
   H  63    1.2347     4.9999     4.6338     5.2915     5.6519     7.4655 
   H  64    7.1901     4.1968     4.0014     3.1644     2.8736     1.0000 
   H  65    5.3850     4.5798     3.8205     1.9418     1.7270     3.4558 
   H  66    4.5826     4.2886     3.4775     1.7732     1.7320     3.8390 
   H  67    4.2731     3.4442     2.6486     0.8982     0.9137     3.1297 
   H  68    6.4153     4.2537     3.7485     2.2093     1.8333     1.7875 
   H  69    6.9508     5.0819     4.5261     2.8292     2.4522     2.6200 
   H  70    6.3106     4.8909     4.2336     2.3869     2.0438     2.9703 
   H  71    7.7700     4.0045     4.5371     5.2889     5.2537     3.4058 
   H  72    8.4859     4.7195     5.1709     5.6779     5.5877     3.5291 
   H  73    8.0352     4.3170     4.6529     4.9413     4.8198     2.6928 
   H  74    4.5250     7.1046     6.3541     5.5888     5.7619     8.0015 
   H  75    4.2782     7.2335     6.5307     5.9913     6.2041     8.4364 
   H  76    4.0000     7.0427     7.0033     8.1660     8.5440    10.0209 
   H  77    2.4081     6.1750     5.7971     6.3385     6.6865     8.5827 
   H  78    3.2069     6.9718     6.5470     6.9282     7.2598     9.2441 
   H  79    3.6136     7.3604     7.0162     7.5736     7.9188     9.8220 
   H  80    4.0417     6.2379     6.3874     7.8491     8.2273     9.3816 
   H  81    4.8708     6.7623     6.9938     8.5460     8.9210     9.9445 
   H  82    4.6864     6.1139     6.4205     8.0677     8.4361     9.3103 
   H  83    8.1877     8.6782     9.2123    11.0406    11.3811    11.7542 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.2400     0.0000 
   H  57    4.9966     4.3519     0.0000 
   H  58    7.2273     5.6019     3.3092     0.0000 
   H  59    2.6706     0.6261     4.8428     5.7750     0.0000 
   H  60    2.9337     1.3510     5.6410     6.4543     0.7983     0.0000 
   H  61    2.5122     2.6945     6.8673     8.2714     2.5222     2.0198 
   H  62    6.4213     4.2405     4.9739     3.2008     4.0522     4.4362 
   H  63    7.4691     5.7040     3.8606     0.6396     5.8092     6.4409 
   H  64    1.2334     3.4453     5.4347     8.0423     3.9012     4.1514 
   H  65    3.7703     4.3428     2.4511     5.7206     4.9634     5.6680 
   H  66    4.1031     4.2055     1.5746     4.8572     4.7995     5.5563 
   H  67    3.3551     3.3304     1.7731     4.7702     3.9279     4.6808 
   H  68    2.1607     3.6917     4.1014     7.0650     4.2860     4.7970 
   H  69    2.9959     4.5512     4.3354     7.4827     5.1520     5.6733 
   H  70    3.3317     4.4789     3.5320     6.7503     5.1016     5.7138 
   H  71    3.0471     3.3872     7.5530     8.9519     3.1868     2.6191 
   H  72    3.2119     4.0377     8.0128     9.6386     3.9263     3.4320 
   H  73    2.3975     3.5688     7.3054     9.1405     3.5861     3.2527 
   H  74    8.1987     7.4591     3.2162     3.6179     7.8823     8.6726 
   H  75    8.6054     7.6652     3.6179     3.2162     8.0381     8.8135 
   H  76    9.9360     7.8419     7.0700     3.8523     7.7105     8.1087 
   H  77    8.6022     6.8762     4.6486     1.4137     6.9839     7.6100 
   H  78    9.2871     7.6498     5.0380     2.0660     7.7893     8.4356 
   H  79    9.8387     8.0793     5.8076     2.6477     8.1581     8.7557 
   H  80    9.2395     7.0376     7.2451     4.4044     6.7893     7.0545 
   H  81    9.7781     7.5493     8.0663     5.2791     7.2435     7.4256 
   H  82    9.1232     6.8842     7.8188     5.2954     6.5370     6.6651 
   H  83   11.4899     9.3282    11.2036     8.8822     8.8241     8.6487 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    6.4544     0.0000 
   H  63    8.3281     2.8059     0.0000 
   H  64    3.3930     7.5498     8.3506     0.0000 
   H  65    6.1670     6.7398     6.2311     3.6727     0.0000 
   H  66    6.3386     6.0677     5.3800     4.2400     0.8768     0.0000 
   H  67    5.4972     5.5128     5.2222     3.6727     1.2400     0.8768 
   H  68    4.6714     7.2325     7.4693     1.6778     2.0380     2.7146 
   H  69    5.4917     7.9350     7.9350     2.2901     1.9721     2.8059 
   H  70    5.8363     7.4692     7.2326     2.9056     1.1121     1.9722 
   H  71    0.6960     7.0459     8.9959     3.7739     6.7725     6.9836 
   H  72    1.4170     7.8681     9.7183     3.6609     6.9804     7.2916 
   H  73    1.3481     7.6252     9.2695     2.7840     6.1484     6.4991 
   H  74   10.0530     6.6543     4.2178     8.5332     5.0678     4.3252 
   H  75   10.3145     6.3755     3.7626     9.0345     5.6903     4.8989 
   H  76   10.1277     3.6739     3.2380    10.9844     9.3687     8.5440 
   H  77    9.5032     3.7711     1.1751     9.4450     7.0877     6.2163 
   H  78   10.3014     4.6468     2.0000    10.0724     7.4877     6.6109 
   H  79   10.6803     4.6900     2.3825    10.6848     8.2575     7.3819 
   H  80    9.0584     2.8250     3.7711    10.3746     9.3220     8.5674 
   H  81    9.3950     3.4458     4.6469    10.9432    10.0853     9.3512 
   H  82    8.6086     2.9660     4.6900    10.3103     9.7011     9.0097 
   H  83   10.2634     6.2298     8.2820    12.7228    12.8387    12.2382 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    2.3521     0.0000 
   H  69    2.7145     0.8768     0.0000 
   H  70    2.0380     1.2400     0.8768     0.0000 
   H  71    6.1528     5.1797     5.9679     6.3760     0.0000 
   H  72    6.5007     5.2203     5.9384     6.4522     0.8767     0.0000 
   H  73    5.7330     4.3524     5.0624     5.5875     1.2400     0.8769 
   H  74    4.8822     7.0388     7.0269     6.1513    10.7437    11.2256 
   H  75    5.3620     7.6052     7.6615     6.7921    11.0097    11.5415 
   H  76    8.2731    10.3748    10.9432    10.3104    10.7126    11.5404 
   H  77    6.1740     8.4775     8.8828     8.1359    10.1704    10.8932 
   H  78    6.6717     9.0099     9.3512     8.5675    10.9751    11.6808 
   H  79    7.3845     9.7012    10.0853     9.3221    11.3394    12.0791 
   H  80    8.1358    10.0121    10.6780    10.1489     9.5898    10.4461 
   H  81    8.8828    10.6782    11.3727    10.8774     9.8857    10.7545 
   H  82    8.4774    10.1489    10.8773    10.4323     9.0794     9.9518 
   H  83   11.5987    12.9246    13.7317    13.4241    10.5367    11.3916 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74   10.5215     0.0000 
   H  75   10.8750     0.8294     0.0000 
   H  76   11.2926     7.0904     6.4394     0.0000 
   H  77   10.4396     4.1624     3.5228     2.9283     0.0000 
   H  78   11.1996     3.9380     3.1962     3.3533     0.8769     0.0000 
   H  79   11.6472     4.8064     4.0503     2.6913     1.2400     0.8768 
   H  80   10.3016     7.9584     7.4190     1.6779     3.9636     4.6167 
   H  81   10.6765     8.8347     8.2903     2.2901     4.8188     5.4400 
   H  82    9.9066     8.9072     8.4288     2.9056     5.0675     5.7779 
   H  83   11.6102    12.4976    12.0210     6.0959     8.6223     9.2804 

              H  79      H  80      H  81      H  82      H  83
              -------------------------------------------------------
   H  79    0.0000 
   H  80    4.1339     0.0000 
   H  81    4.9028     0.8769     0.0000 
   H  82    5.3476     1.2400     0.8769     0.0000 
   H  83    8.7483     4.6667     3.8483     3.5934     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3413924017
   O   3   -0.4640088316
   O   4   -0.3414592496
   O   5   -0.3431386202
   O   6   -0.3874051734
   O   7   -0.3489429012
   O   8   -0.2504923578
   O   9   -0.4525904674
   O  10   -0.4525913242
   O  11   -0.4913208253
   O  12   -0.4913208253
   O  13   -0.5008974647
   N  14   -0.2987956496
   C  15    0.0375258826
   C  16    0.0757526267
   C  17    0.0937416222
   C  18    0.0232613015
   C  19   -0.0109312089
   C  20    0.0987375649
   C  21   -0.0298469269
   C  22    0.1782661312
   C  23    0.0898031843
   C  24    0.1040582966
   C  25    0.1173323905
   C  26    0.3115915088
   C  27    0.1136502015
   C  28   -0.0320190384
   C  29   -0.0102191503
   C  30   -0.0120202063
   C  31    0.0794420943
   C  32    0.1665858525
   C  33    0.1665245751
   C  34    0.1570338988
   C  35   -0.0122860496
   C  36   -0.0122860496
   C  37   -0.0125241253
   C  38   -0.0125241253
   C  39    0.1652510102
   C  40    0.1652510102
   C  41   -0.0135534840
   C  42    0.2332285662
   C  43    0.2010252541
   C  44    0.0789646213
   C  45    0.0789646213
   H  46    0.0370421902
   H  47    0.0427382209
   H  48    0.0651373005
   H  49    0.0405392426
   H  50    0.0701255833
   H  51    0.0701255833
   H  52    0.0926960081
   H  53    0.0539025620
   H  54    0.0637393573
   H  55    0.0650151382
   H  56    0.0646861086
   H  57    0.0658886515
   H  58    0.0658257349
   H  59    0.0587428393
   H  60    0.0587428393
   H  61    0.0906597560
   H  62    0.0658171852
   H  63    0.0658171852
   H  64    0.2099610908
   H  65    0.0390643535
   H  66    0.0390643535
   H  67    0.0390643535
   H  68    0.0390643535
   H  69    0.0390643535
   H  70    0.0390643535
   H  71    0.0278202649
   H  72    0.0278202649
   H  73    0.0278202649
   H  74    0.1165712543
   H  75    0.1165712543
   H  76    0.2924094917
   H  77    0.0659954581
   H  78    0.0659954581
   H  79    0.0659954581
   H  80    0.0659954581
   H  81    0.0659954581
   H  82    0.0659954581
   H  83    0.1453996612


BOND ANGLES
  17    2   22   C3   O3   C3    120.001
  20    3   26   C3   O3   C2    108.101
  22    4   27   C3   O3   C3    120.001
  25    5   34   C3   O3   C3    119.565
  24    6   64   C3   O3   HO    120.001
  31    7   34   C3   O3   C3    119.553
  32    9   42  Car   O3   C3    108.098
  33   10   42  Car   O3   C3    108.096
  39   11   44  Car   O3   C3    120.001
  40   12   45  Car   O3   C3    119.999
  43   13   76  Car   O3   HO    120.001
  23   14   37   C3   N3   C3    120.001
  23   14   38   C3   N3   C3    120.001
  37   14   38   C3   N3   C3    119.998
  16   15   17   C3   C3   C3    120.001
  16   15   20   C3   C3   C3    107.853
  16   15   46   C3   C3   HC    173.924
  17   15   20   C3   C3   C3    132.145
  17   15   46   C3   C3   HC     66.075
  20   15   46   C3   C3   HC     66.071
  15   16   18   C3   C3   C3    120.001
  15   16   26   C3   C3   C2    107.849
  15   16   47   C3   C3   HC    173.922
  18   16   26   C3   C3   C2    132.150
  18   16   47   C3   C3   HC     66.077
  26   16   47   C2   C3   HC     66.073
   2   17   15   O3   C3   C3    120.001
   2   17   19   O3   C3  Car    120.001
   2   17   48   O3   C3   HC     60.002
  15   17   19   C3   C3  Car    119.998
  15   17   48   C3   C3   HC    179.974
  19   17   48  Car   C3   HC     59.998
  16   18   21   C3   C3  Car    120.001
  16   18   28   C3   C3  Car    120.001
  16   18   49   C3   C3   HC    179.974
  21   18   28  Car   C3  Car    119.999
  21   18   49  Car   C3   HC     59.999
  28   18   49  Car   C3   HC     59.999
  17   19   21   C3  Car  Car    119.998
  17   19   29   C3  Car  Car    119.114
  21   19   29  Car  Car  Car    120.888
   3   20   15   O3   C3   C3    108.095
   3   20   50   O3   C3   HC     83.969
   3   20   51   O3   C3   HC    167.942
  15   20   50   C3   C3   HC    167.936
  15   20   51   C3   C3   HC     83.963
  50   20   51   HC   C3   HC     83.973
  18   21   19   C3  Car  Car    120.001
  18   21   30   C3  Car  Car    119.121
  19   21   30  Car  Car  Car    120.878
   2   22    4   O3   C3   O3    120.001
   2   22   23   O3   C3   C3    120.001
   2   22   52   O3   C3   HC     59.998
   4   22   23   O3   C3   C3    119.999
   4   22   52   O3   C3   HC    179.974
  23   22   52   C3   C3   HC     60.002
  14   23   22   N3   C3   C3    119.999
  14   23   24   N3   C3   C3    120.001
  14   23   53   N3   C3   HC     59.999
  22   23   24   C3   C3   C3    120.001
  22   23   53   C3   C3   HC     59.999
  24   23   53   C3   C3   HC    179.974
   6   24   23   O3   C3   C3    120.001
   6   24   25   O3   C3   C3    119.999
   6   24   54   O3   C3   HC     59.999
  23   24   25   C3   C3   C3    120.001
  23   24   54   C3   C3   HC    179.974
  25   24   54   C3   C3   HC     59.999
   5   25   24   O3   C3   C3    119.121
   5   25   27   O3   C3   C3    120.881
   5   25   55   O3   C3   HC     59.557
  24   25   27   C3   C3   C3    119.999
  24   25   55   C3   C3   HC     59.563
  27   25   55   C3   C3   HC    179.562
   3   26    8   O3   C2   O2    125.948
   3   26   16   O3   C2   C3    108.101
   8   26   16   O2   C2   C3    125.950
   4   27   25   O3   C3   C3    120.001
   4   27   31   O3   C3   C3    119.119
   4   27   56   O3   C3   HC     59.564
  25   27   31   C3   C3   C3    120.880
  25   27   56   C3   C3   HC    179.565
  31   27   56   C3   C3   HC     59.555
  18   28   35   C3  Car  Car    119.999
  18   28   36   C3  Car  Car    120.001
  35   28   36  Car  Car  Car    120.001
  19   29   32  Car  Car  Car    119.554
  19   29   57  Car  Car   HC    120.221
  32   29   57  Car  Car   HC    120.224
  21   30   33  Car  Car  Car    119.560
  21   30   58  Car  Car   HC    120.211
  33   30   58  Car  Car   HC    120.229
   7   31   27   O3   C3   C3    119.565
   7   31   59   O3   C3   HC    160.287
   7   31   60   O3   C3   HC     80.142
  27   31   59   C3   C3   HC     80.149
  27   31   60   C3   C3   HC    160.293
  59   31   60   HC   C3   HC     80.144
   9   32   29   O3  Car  Car    132.591
   9   32   33   O3  Car  Car    107.851
  29   32   33  Car  Car  Car    119.559
  10   33   30   O3  Car  Car    132.588
  10   33   32   O3  Car  Car    107.851
  30   33   32  Car  Car  Car    119.561
   5   34    7   O3   C3   O3    119.556
   5   34   41   O3   C3   C3    120.221
   5   34   61   O3   C3   HC    179.665
   7   34   41   O3   C3   C3    120.222
   7   34   61   O3   C3   HC     60.108
  41   34   61   C3   C3   HC     60.114
  28   35   40  Car  Car  Car    120.001
  28   35   62  Car  Car   HC    120.001
  40   35   62  Car  Car   HC    119.998
  28   36   39  Car  Car  Car    120.001
  28   36   63  Car  Car   HC    120.002
  39   36   63  Car  Car   HC    119.998
  14   37   68   N3   C3   HC     90.001
  14   37   69   N3   C3   HC    179.974
  14   37   70   N3   C3   HC     90.004
  68   37   69   HC   C3   HC     89.995
  68   37   70   HC   C3   HC    179.974
  69   37   70   HC   C3   HC     90.000
  14   38   65   N3   C3   HC     90.000
  14   38   66   N3   C3   HC    179.974
  14   38   67   N3   C3   HC     90.000
  65   38   66   HC   C3   HC     90.000
  65   38   67   HC   C3   HC    179.974
  66   38   67   HC   C3   HC     90.000
  11   39   36   O3  Car  Car    120.001
  11   39   43   O3  Car  Car    119.998
  36   39   43  Car  Car  Car    120.001
  12   40   35   O3  Car  Car    120.001
  12   40   43   O3  Car  Car    120.001
  35   40   43  Car  Car  Car    119.998
  34   41   71   C3   C3   HC     89.998
  34   41   72   C3   C3   HC    179.974
  34   41   73   C3   C3   HC     90.002
  71   41   72   HC   C3   HC     89.991
  71   41   73   HC   C3   HC    179.974
  72   41   73   HC   C3   HC     90.009
   9   42   10   O3   C3   O3    108.104
   9   42   74   O3   C3   HC     83.968
   9   42   75   O3   C3   HC    167.928
  10   42   74   O3   C3   HC    167.928
  10   42   75   O3   C3   HC     83.967
  74   42   75   HC   C3   HC     83.961
  13   43   39   O3  Car  Car    120.001
  13   43   40   O3  Car  Car    120.001
  39   43   40  Car  Car  Car    119.998
  11   44   77   O3   C3   HC     89.996
  11   44   78   O3   C3   HC    179.974
  11   44   79   O3   C3   HC     89.999
  77   44   78   HC   C3   HC     90.005
  77   44   79   HC   C3   HC    179.974
  78   44   79   HC   C3   HC     90.000
  12   45   80   O3   C3   HC     89.999
  12   45   81   O3   C3   HC    179.974
  12   45   82   O3   C3   HC     89.996
  80   45   81   HC   C3   HC     90.005
  80   45   82   HC   C3   HC    179.974
  81   45   82   HC   C3   HC     90.000


TORSION ANGLES
  22    2   17   15      0.026
  22    2   17   19    179.974
  22    2   17   48    179.974
  17    2   22    4      0.026
  17    2   22   23    179.974
  17    2   22   52    179.974
  26    3   20   15      0.026
  26    3   20   50    179.974
  26    3   20   51    179.974
  20    3   26    8    179.974
  20    3   26   16      0.026
  27    4   22    2    179.974
  27    4   22   23      0.026
  27    4   22   52    179.974
  22    4   27   25      0.026
  22    4   27   31    179.974
  22    4   27   56    179.974
  34    5   25   24    179.974
  34    5   25   27      0.026
  34    5   25   55    179.974
  25    5   34    7      0.026
  25    5   34   41    179.974
  25    5   34   61      0.026
  64    6   24   23    179.974
  64    6   24   25      0.026
  64    6   24   54      0.026
  34    7   31   27      0.026
  34    7   31   59    179.974
  34    7   31   60    179.974
  31    7   34    5      0.026
  31    7   34   41    179.974
  31    7   34   61    179.974
  42    9   32   29    179.974
  42    9   32   33      0.026
  32    9   42   10      0.026
  32    9   42   74    179.974
  32    9   42   75    179.974
  42   10   33   30    179.974
  42   10   33   32      0.026
  33   10   42    9      0.026
  33   10   42   74    179.974
  33   10   42   75    179.974
  44   11   39   36      0.026
  44   11   39   43    179.974
  39   11   44   77      0.026
  39   11   44   78    179.974
  39   11   44   79    179.974
  45   12   40   35    179.974
  45   12   40   43      0.026
  40   12   45   80      0.026
  40   12   45   81    179.974
  40   12   45   82    179.974
  76   13   43   39      0.026
  76   13   43   40    179.974
  37   14   23   22    179.974
  37   14   23   24      0.026
  37   14   23   53    179.974
  38   14   23   22      0.026
  38   14   23   24    179.974
  38   14   23   53      0.026
  23   14   37   68      0.026
  23   14   37   69      0.026
  23   14   37   70    179.974
  38   14   37   68    179.974
  38   14   37   69    179.974
  38   14   37   70      0.026
  23   14   38   65    179.974
  23   14   38   66    180.000
  23   14   38   67      0.026
  37   14   38   65      0.026
  37   14   38   66    180.000
  37   14   38   67    179.974
  17   15   16   18      0.026
  17   15   16   26    179.974
  17   15   16   47    179.974
  20   15   16   18    179.974
  20   15   16   26      0.026
  20   15   16   47      0.026
  46   15   16   18    179.974
  46   15   16   26      0.026
  46   15   16   47      0.026
  16   15   17    2    179.974
  16   15   17   19      0.026
  16   15   17   48      0.026
  20   15   17    2      0.026
  20   15   17   19    179.974
  20   15   17   48    179.974
  46   15   17    2      0.026
  46   15   17   19    179.974
  46   15   17   48    179.974
  16   15   20    3      0.026
  16   15   20   50    179.974
  16   15   20   51    179.974
  17   15   20    3    179.974
  17   15   20   50      0.026
  17   15   20   51      0.026
  46   15   20    3    179.974
  46   15   20   50      0.026
  46   15   20   51      0.026
  15   16   18   21      0.026
  15   16   18   28    179.974
  15   16   18   49    180.000
  26   16   18   21    179.974
  26   16   18   28      0.026
  26   16   18   49    180.000
  47   16   18   21    179.974
  47   16   18   28      0.026
  47   16   18   49    180.000
  15   16   26    3      0.026
  15   16   26    8    179.974
  18   16   26    3    179.974
  18   16   26    8      0.026
  47   16   26    3    179.974
  47   16   26    8      0.026
   2   17   19   21    179.974
   2   17   19   29      0.026
  15   17   19   21      0.026
  15   17   19   29    179.974
  48   17   19   21    179.974
  48   17   19   29      0.026
  16   18   21   19      0.026
  16   18   21   30    179.974
  28   18   21   19    179.974
  28   18   21   30      0.026
  49   18   21   19    179.974
  49   18   21   30      0.026
  16   18   28   35      0.026
  16   18   28   36    179.974
  21   18   28   35    179.974
  21   18   28   36      0.026
  49   18   28   35    179.974
  49   18   28   36      0.026
  17   19   21   18      0.026
  17   19   21   30    179.974
  29   19   21   18    179.974
  29   19   21   30      0.026
  17   19   29   32    179.974
  17   19   29   57      0.026
  21   19   29   32      0.026
  21   19   29   57    179.974
  18   21   30   33    179.974
  18   21   30   58      0.026
  19   21   30   33      0.026
  19   21   30   58    179.974
   2   22   23   14      0.026
   2   22   23   24    179.974
   2   22   23   53      0.026
   4   22   23   14    179.974
   4   22   23   24      0.026
   4   22   23   53    179.974
  52   22   23   14      0.026
  52   22   23   24    179.974
  52   22   23   53      0.026
  14   23   24    6      0.026
  14   23   24   25    179.974
  14   23   24   54    180.000
  22   23   24    6    179.974
  22   23   24   25      0.026
  22   23   24   54    180.000
  53   23   24    6    180.000
  53   23   24   25    180.000
  53   23   24   54    180.000
   6   24   25    5      0.026
   6   24   25   27    179.974
   6   24   25   55      0.026
  23   24   25    5    179.974
  23   24   25   27      0.026
  23   24   25   55    179.974
  54   24   25    5      0.026
  54   24   25   27    179.974
  54   24   25   55      0.026
   5   25   27    4    179.974
   5   25   27   31      0.026
   5   25   27   56    179.974
  24   25   27    4      0.026
  24   25   27   31    179.974
  24   25   27   56      0.026
  55   25   27    4      0.026
  55   25   27   31    179.974
  55   25   27   56      0.026
   4   27   31    7    179.974
   4   27   31   59      0.026
   4   27   31   60      0.026
  25   27   31    7      0.026
  25   27   31   59    179.974
  25   27   31   60    179.974
  56   27   31    7    179.974
  56   27   31   59      0.026
  56   27   31   60      0.026
  18   28   35   40    179.974
  18   28   35   62      0.026
  36   28   35   40      0.026
  36   28   35   62    179.974
  18   28   36   39    179.974
  18   28   36   63      0.026
  35   28   36   39      0.026
  35   28   36   63    179.974
  19   29   32    9    179.974
  19   29   32   33      0.026
  57   29   32    9      0.026
  57   29   32   33    179.974
  21   30   33   10    179.974
  21   30   33   32      0.026
  58   30   33   10      0.026
  58   30   33   32    179.974
   9   32   33   10      0.026
   9   32   33   30    179.974
  29   32   33   10    179.974
  29   32   33   30      0.026
   5   34   41   71    179.974
   5   34   41   72    179.974
   5   34   41   73      0.026
   7   34   41   71      0.026
   7   34   41   72      0.026
   7   34   41   73    179.974
  61   34   41   71      0.026
  61   34   41   72      0.026
  61   34   41   73    179.974
  28   35   40   12    179.974
  28   35   40   43      0.026
  62   35   40   12      0.026
  62   35   40   43    179.974
  28   36   39   11    179.974
  28   36   39   43      0.026
  63   36   39   11      0.026
  63   36   39   43    179.974
  11   39   43   13      0.026
  11   39   43   40    179.974
  36   39   43   13    179.974
  36   39   43   40      0.026
  12   40   43   13      0.026
  12   40   43   39    179.974
  35   40   43   13    179.974
  35   40   43   39      0.026


CHIRAL ATOMS
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026
  35   40   43   39      0.026