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Bulleyaconitine A
Bulleyaconitine A ID: API-28652
CAS:107668-79-1
Supplier:APIchem

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SMILES:O(C12C3C4N(CC5(C(C4(C4C1C(C(O)(C4)C(OC)C2)C(=O)c1ccc(OC)cc1)C(OC)CC5)C3OC)COC)CC)C(=O)C	ChemMol.com
FORMULA: C35H49NO9
MASS: 627.7649
EXACT MASS: 627.3407322
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.4595     0.0000 
   O   3    4.2285     4.0035     0.0000 
   O   4    4.0895     5.2106     2.4975     0.0000 
   O   5    3.4785     5.1105     3.3318     1.1688     0.0000 
   O   6    4.5154     2.1148     4.3227     6.3021     6.5447     0.0000 
   O   7    2.9017     5.0575     4.3937     2.5654     1.4098     6.8221 
   O   8    1.7321     0.8773     4.3209     5.0973     4.8030     2.9839 
   O   9    4.3233     6.7148     7.7257     6.1708     5.0124     8.8151 
   N  10    4.5994     3.1184     2.1849     4.5707     5.1755     2.4285 
   C  11    2.8365     2.4266     1.6187     3.0703     3.3804     3.2346 
   C  12    2.5575     2.9329     1.6855     2.3118     2.5167     4.0547 
   C  13    2.6053     1.5829     2.4208     3.8656     4.0249     2.5210 
   C  14    3.7421     2.7040     1.5601     3.7118     4.2268     2.7646 
   C  15    1.0662     1.5829     3.4923     3.9640     3.6547     3.5191 
   C  16    1.8452     2.9328     2.5213     2.4025     2.1808     4.4482 
   C  17    0.9999     2.4266     3.2435     3.2228     2.8075     4.2404 
   C  18    1.9268     1.0000     3.1816     4.2120     4.1303     2.6851 
   C  19    3.3432     1.6211     2.7351     4.5711     4.8388     1.7320 
   C  20    3.7006     3.0649     1.0000     3.1403     3.7239     3.3490 
   C  21    3.1396     4.2356     2.1722     1.0000     1.2067     5.4564 
   C  22    3.2447     3.7912     1.3522     1.5477     2.0722     4.7552 
   C  23    2.3355     3.7912     2.7417     1.7569     1.3196     5.2939 
   C  24    0.9962     3.0485     3.6635     3.1365     2.4823     4.9280 
   C  25    4.5355     2.7018     2.8443     5.1166     5.6063     1.6867 
   C  26    2.4802     4.2529     3.2987     1.8448     1.0000     5.8583 
   C  27    4.1020     2.4766     2.4209     4.6184     5.0848     1.9372 
   C  28    4.2526     3.0849     1.6188     3.9766     4.5915     2.8036 
   C  29    3.5301     1.2099     3.7351     5.4762     5.6259     1.0000 
   C  30    5.5096     4.1173     2.3496     4.8471     5.6257     3.2077 
   C  31    2.0253     4.0640     3.7351     2.4668     1.5549     5.8277 
   C  32    1.0001     1.8680     4.6857     4.9520     4.4379     3.9813 
   C  33    2.3638     1.0000     4.8980     5.8122     5.5291     2.8183 
   C  34    6.3297     4.6661     3.3425     5.8387     6.6254     3.3126 
   C  35    2.1793     4.5453     4.7313     3.3292     2.2571     6.4729 
   C  36    5.2210     4.7892     1.0001     3.0995     4.0967     4.7351 
   C  37    4.1063     5.9815     4.2877     1.9136     1.0000     7.5084 
   C  38    1.7321     2.5788     5.6847     5.8189     5.1878     4.6107 
   C  39    4.9672     2.5116     5.3062     7.1980     7.3532     1.0000 
   C  40    3.1728     5.5427     5.3609     3.5468     2.3800     7.4483 
   C  41    1.7544     4.2118     5.2407     4.1935     3.1939     6.2653 
   C  42    3.7033     6.1535     6.3382     4.5363     3.3676     8.1495 
   C  43    2.5933     4.9882     6.2369     5.0581     3.9847     7.0845 
   C  44    3.4703     5.9114     6.7270     5.2039     4.0556     7.9856 
   C  45    5.1970     7.6256     8.3091     6.5249     5.3566     9.7101 
   H  46    3.3742     3.3060     0.8557     2.3836     2.9422     3.9758 
   H  47    2.7101     0.8463     3.2232     4.6868     4.7575     1.8958 
   H  48    4.2072     3.5104     0.8227     3.2492     3.9660     3.5561 
   H  49    0.8976     1.6757     4.3418     4.6754     4.2168     3.7852 
   H  50    1.4846     3.3061     3.3206     2.6329     2.0092     5.0600 
   H  51    2.7642     0.9045     3.1854     4.6810     4.7680     1.8619 
   H  52    3.2944     3.2762     0.9341     2.3431     2.8740     3.9954 
   H  53    3.8312     4.3811     1.2979     1.2141     2.0683     5.2125 
   H  54    3.5662     3.6978     0.7582     2.0105     2.6761     4.3920 
   H  55    2.9786     4.6339     3.1919     1.3988     0.5044     6.1310 
   H  56    0.4141     2.7745     4.0970     3.7529     3.0892     4.7813 
   H  57    1.2190     3.5509     4.1949     3.3448     2.4990     5.4970 
   H  58    5.1551     3.2751     3.1334     5.5201     6.0904     1.9300 
   H  59    4.6283     2.5321     3.4336     5.6325     6.0466     1.1048 
   H  60    2.6415     4.7565     4.1467     2.4522     1.3394     6.5121 
   H  61    4.7190     3.0390     2.5821     4.9446     5.5131     2.1008 
   H  62    4.3134     2.3626     3.0407     5.2101     5.6242     1.3546 
   H  63    4.6427     3.6754     1.2856     3.7707     4.5219     3.3853 
   H  64    4.8182     3.4321     2.0569     4.5057     5.1774     2.7390 
   H  65    3.5722     1.1139     4.3229     5.9458     6.0045     1.0812 
   H  66    2.9191     0.6259     3.6785     5.1664     5.2075     1.5967 
   H  67    5.2057     4.0815     1.7474     4.2422     5.0535     3.4952 
   H  68    5.9833     4.7119     2.4490     4.9062     5.7803     3.8147 
   H  69    4.5551     5.4388     2.2555     0.6200     1.7857     6.3354 
   H  70    2.9805     1.1767     5.1795     6.2931     6.0761     2.4899 
   H  71    2.5110     1.6201     5.4710     6.2368     5.8598     3.3317 
   H  72    1.7492     1.1766     4.6823     5.3600     4.9991     3.2336 
   H  73    6.6809     5.1652     3.3380     5.7982     6.6671     3.9154 
   H  74    6.8621     5.0759     3.9599     6.4548     7.2453     3.5216 
   H  75    6.0219     4.1992     3.4600     5.9439     6.6416     2.7176 
   H  76    5.3252     5.1645     1.1767     2.6954     3.7718     5.2812 
   H  77    5.8376     5.3126     1.6200     3.5637     4.6162     5.0736 
   H  78    5.1894     4.4688     1.1767     3.5662     4.4841     4.2096 
   H  79    3.6902     5.7270     4.4883     2.2919     1.1766     7.3783 
   H  80    4.5626     6.5401     4.8892     2.4677     1.6200     8.1102 
   H  81    4.5689     6.2871     4.1705     1.6852     1.1767     7.6865 
   H  82    2.1115     2.2682     5.7430     6.1284     5.5878     4.1871 
   H  83    2.2901     3.1007     6.3042     6.3760     5.6915     5.0613 
   H  84    1.5201     2.9873     5.6936     5.5615     4.8344     5.0748 
   H  85    5.5021     3.0436     5.4419     7.4769     7.7144     1.1766 
   H  86    5.3230     2.9070     5.9188     7.7662     7.8766     1.6200 
   H  87    4.4544     2.0303     5.2409     6.9632     7.0283     1.1766 
   H  88    3.5675     5.8444     5.2166     3.1894     2.0303     7.6643 
   H  89    1.1854     3.6228     5.0150     4.2758     3.3871     5.6973 
   H  90    4.3169     6.7623     6.7629     4.8094     3.6494     8.7440 
   H  91    2.7043     4.9695     6.6085     5.5892     4.5462     7.0834 
   H  92    5.4998     7.8863     8.8025     7.0921     5.9233     9.9893 
   H  93    5.7593     8.2008     8.7089     6.8093     5.6490    10.2747 
   H  94    4.9535     7.4078     7.8336     5.9683     4.8032     9.4633 

              O   7      O   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.5290     0.0000 
   O   9    3.6056     5.8813     0.0000 
   N  10    5.9149     3.8183     8.7510     0.0000 
   C  11    3.9553     2.7027     6.8046     1.9863     0.0000 
   C  12    3.1282     2.9655     6.1671     2.7869     0.8676     0.0000 
   C  13    4.3678     1.9944     6.8357     2.0031     0.8675     1.5633 
   C  14    4.9278     3.2391     7.8044     0.9879     1.0076     1.8006 
   C  15    3.4787     1.1521     5.3766     3.5664     1.9495     1.9495 
   C  16    2.4319     2.7061     5.3051     3.5495     1.5634     0.8677 
   C  17    2.6353     2.0000     4.9075     3.8474     1.9495     1.5634 
   C  18    4.1835     1.1476     6.2439     2.8137     1.5633     1.9495 
   C  19    5.2340     2.3334     7.6347     1.4999     1.5026     2.3319 
   C  20    4.5307     3.4784     7.5790     1.4546     0.8675     1.4336 
   C  21    2.2517     4.0979     5.7398     3.9715     2.2369     1.4037 
   C  22    3.0436     3.8270     6.4031     3.1191     1.5280     0.8675 
   C  23    1.7320     3.5024     5.0001     4.1889     2.2520     1.4038 
   C  24    2.0299     2.5014     4.2566     4.4981     2.5508     1.9958 
   C  25    6.2024     3.4933     8.8009     0.7519     2.2594     3.1209 
   C  26    1.1182     3.8673     4.5164     4.8087     2.8677     2.0235 
   C  27    5.6814     3.2000     8.3323     0.6482     1.7351     2.5963 
   C  28    5.3708     3.6834     8.3069     0.5943     1.5027     2.2471 
   C  29    5.8384     2.0844     7.8430     2.2499     2.4208     3.1816 
   C  30    6.5317     4.8144     9.5605     1.0000     2.7578     3.4459 
   C  31    0.9999     3.5681     4.0000     5.0352     3.0525     2.2766 
   C  32    3.8992     1.0000     4.8932     4.5873     3.1303     3.1171 
   C  33    5.2205     0.7266     6.3063     4.1172     3.2862     3.6406 
   C  34    7.5139     5.4435    10.4696     1.7321     3.6730     4.4085 
   C  35    0.9999     3.8983     3.0000     5.9296     3.9452     3.2242 
   C  36    5.2727     5.2024     8.6830     2.3522     2.5210     2.6852 
   C  37    1.3902     5.5906     4.6755     6.1742     4.3720     3.5057 
   C  38    4.4361     1.7320     4.6423     5.5132     4.1285     4.1004 
   C  39    7.4989     3.2869     9.1614     3.4220     4.1310     4.9118 
   C  40    1.0000     4.8966     2.6458     6.7671     4.7844     3.9998 
   C  41    2.0000     3.4467     2.6458     6.1101     4.1813     3.6062 
   C  42    2.0001     5.4260     1.7321     7.6551     5.6690     4.9205 
   C  43    2.6457     4.1647     1.7320     7.0810     5.1701     4.6063 
   C  44    2.6458     5.1112     1.0000     7.7957     5.8358     5.1788 
   C  45    4.0000     6.8096     1.0000     9.4980     7.5253     6.8290 
   H  46    3.8038     3.5315     6.9869     2.2386     0.8811     0.8500 
   H  47    4.9349     1.5341     7.0330     2.2997     1.7164     2.3750 
   H  48    4.8820     3.9683     8.0264     1.3635     1.3790     1.8595 
   H  49    3.7749     0.8619     5.0399     4.2673     2.7846     2.7846 
   H  50    1.7700     2.8575     4.4567     4.3770     2.3934     1.7107 
   H  51    4.9635     1.6000     7.0865     2.2352     1.6937     2.3701 
   H  52    3.7201     3.4816     6.8973     2.3028     0.8589     0.7628 
   H  53    3.2548     4.4441     6.7484     3.3638     2.0407     1.4796 
   H  54    3.6580     3.8757     6.9676     2.5657     1.2852     1.0122 
   H  55    1.2525     4.3050     4.8205     4.8920     3.0230     2.1559 
   H  56    2.4891     2.1013     4.1345     4.6685     2.8127     2.4116 
   H  57    1.6969     2.9137     3.6435     5.1163     3.1612     2.5588 
   H  58    6.7553     4.0883     9.4143     0.9539     2.8001     3.6451 
   H  59    6.5400     3.3833     8.9415     1.3706     2.6670     3.5338 
   H  60    0.3102     4.2428     3.7416     5.6212     3.6557     2.8362 
   H  61    6.1987     3.7955     8.9334     0.4010     2.2457     3.0797 
   H  62    6.1364     3.1777     8.6095     1.0802     2.2457     3.1131 
   H  63    5.4415     4.2301     8.5516     1.0049     1.8110     2.3934 
   H  64    5.9868     4.1119     8.9156     0.3324     2.1159     2.8659 
   H  65    6.0902     1.9461     7.8202     2.8590     2.9339     3.6349 
   H  66    5.3179     1.4816     7.2262     2.5487     2.1982     2.8547 
   H  67    6.0126     4.6978     9.1395     1.0813     2.3847     2.9805 
   H  68    6.7847     5.3848     9.9363     1.5968     3.1748     3.7753 
   H  69    3.1853     5.4173     6.7908     4.4187     3.1536     2.5061 
   H  70    5.8219     1.2964     6.8920     4.1373     3.6008     4.0601 
   H  71    5.4125     1.1757     6.1216     4.7368     3.8533     4.1404 
   H  72    4.6238     0.3791     5.7276     4.1899     3.0662     3.2852 
   H  73    7.6469     5.9107    10.7314     2.1115     3.9323     4.5964 
   H  74    8.1250     5.8853    11.0411     2.2901     4.2596     5.0127 
   H  75    7.4305     5.0096    10.2387     1.5201     3.5055     4.3026 
   H  76    5.0342     5.4975     8.5346     2.9364     2.7954     2.7690 
   H  77    5.8373     5.7683     9.2809     2.6472     3.1106     3.3050 
   H  78    5.5704     4.9676     8.8724     1.7922     2.3804     2.7427 
   H  79    0.8342     5.2618     4.0767     6.2343     4.3455     3.4827 
   H  80    1.7038     6.1102     4.5653     6.7936     4.9885     4.1215 
   H  81    1.9846     5.9659     5.2793     6.1762     4.4849     3.6359 
   H  82    4.9387     1.5200     5.2560     5.3316     4.1428     4.2430 
   H  83    4.8432     2.2901     4.5903     6.0990     4.7477     4.7135 
   H  84    3.9666     2.1114     4.0304     5.7561     4.2064     4.0485 
   H  85    7.9460     3.8530     9.7342     3.4185     4.4108     5.2303 
   H  86    7.9528     3.6036     9.4230     4.0395     4.7078     5.4676 
   H  87    7.0780     2.7441     8.5951     3.5359     3.9299     4.6544 
   H  88    0.8743     5.2590     3.1408     6.7875     4.8296     4.0006 
   H  89    2.3715     2.8390     3.1408     5.6891     3.8164     3.3400 
   H  90    2.3716     6.0423     1.8397     8.1742     6.1890     5.4138 
   H  91    3.2379     4.1124     1.8397     7.2878     5.4354     4.9456 
   H  92    4.5475     7.0478     1.1766     9.9049     7.9472     7.2830 
   H  93    4.3433     7.3945     1.6200     9.9835     8.0023     7.2783 
   H  94    3.4769     6.6210     1.1766     9.1152     7.1323     6.4030 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2585     0.0000 
   C  15    1.5634     2.7591     0.0000 
   C  16    1.9495     2.5667     1.5633     0.0000 
   C  17    1.9495     2.9211     0.8675     0.8676     0.0000 
   C  18    0.8676     2.1260     0.8677     1.9495     1.5633     0.0000 
   C  19    0.8675     1.2213     2.2771     2.8103     2.7902     1.4336 
   C  20    1.5026     0.5952     2.8103     2.2771     2.7902     2.3319 
   C  21    2.9641     3.0317     2.9641     1.4038     2.2369     3.2356 
   C  22    2.3505     2.2026     2.7784     1.4037     2.2519     2.8146 
   C  23    2.7784     3.2038     2.3506     0.8676     1.5280     2.8146 
   C  24    2.6410     3.5480     1.4659     1.1423     0.6991     2.2440 
   C  25    1.9666     1.4058     3.4715     3.7791     3.9128     2.6379 
   C  26    3.3568     3.8236     2.7340     1.4105     1.8693     3.3068 
   C  27    1.5027     0.9114     3.0468     3.2618     3.4308     2.2471 
   C  28    1.7351     0.5118     3.2618     3.0468     3.4308     2.5963 
   C  29    1.6187     2.2096     2.5213     3.4923     3.2435     1.6855 
   C  30    2.9503     1.7751     4.5029     4.2774     4.6941     3.7872 
   C  31    3.3943     4.0489     2.4903     1.4936     1.6385     3.1835 
   C  32    2.6223     3.8709     1.1934     2.5865     1.7320     1.7746 
   C  33    2.4972     3.6806     1.8784     3.4279     2.7244     1.7320 
   C  34    3.7280     2.6672     5.2903     5.2206     5.5731     4.5110 
   C  35    4.1621     4.9520     2.9797     2.3894     2.2437     3.7879 
   C  36    3.2347     2.1306     4.4483     3.5192     4.2405     4.0548 
   C  37    4.9878     5.2268     4.4643     3.0893     3.5978     5.0241 
   C  38    3.5866     4.8430     2.1928     3.5132     2.6457     2.7235 
   C  39    3.3501     3.7462     4.0689     5.2043     4.8699     3.3159 
   C  40    5.0872     5.7804     3.9721     3.2237     3.2086     4.7660 
   C  41    4.1913     5.1731     2.7667     2.7393     2.2634     3.6323 
   C  42    5.8891     6.6740     4.6319     4.1074     3.9553     5.4706 
   C  43    5.1351     6.1555     3.6512     3.7393     3.2362     4.5173 
   C  44    5.9098     6.8396     4.4979     4.3203     3.9665     5.3640 
   C  45    7.6344     8.5323     6.2296     5.9856     5.6872     7.0959 
   H  46    1.7456     1.3304     2.6493     1.7107     2.3934     2.4136 
   H  47    0.8501     1.8629     1.6645     2.6033     2.3451     0.8027 
   H  48    1.9787     0.8500     3.3228     2.7226     3.2844     2.8254 
   H  49    2.2901     3.5337     0.8500     2.2901     1.4543     1.4544 
   H  50    2.6493     3.4008     1.7456     0.8500     0.8811     2.4136 
   H  51    0.8310     1.8104     1.7149     2.6204     2.3822     0.8500 
   H  52    1.7264     1.3801     2.5830     1.6220     2.3111     2.3710 
   H  53    2.8953     2.5378     3.3981     1.9863     2.8478     3.4159 
   H  54    2.1527     1.7099     2.9326     1.7960     2.5685     2.7797 
   H  55    3.6110     3.9222     3.1590     1.7175     2.3071     3.6625 
   H  56    2.7094     3.7670     1.2670     1.6225     0.8711     2.1295 
   H  57    3.2562     4.1622     1.9901     1.6915     1.3077     2.8140 
   H  58    2.5786     1.8644     4.0914     4.3459     4.5192     3.2571 
   H  59    2.1917     1.9357     3.5664     4.1086     4.1211     2.7015 
   H  60    4.0583     4.6336     3.1802     2.1251     2.3318     3.8761 
   H  61    2.1159     1.2893     3.6658     3.8024     4.0270     2.8659 
   H  62    1.8110     1.5215     3.2474     3.7045     3.7555     2.3934 
   H  63    2.2457     0.9910     3.7045     3.2474     3.7555     3.1130 
   H  64    2.2457     1.1112     3.8024     3.6658     4.0270     3.0797 
   H  65    2.0873     2.8162     2.6537     3.8344     3.4578     1.9129 
   H  66    1.3336     2.2584     1.9311     3.0384     2.6952     1.1346 
   H  67    2.7434     1.4912     4.2455     3.8353     4.3333     3.6079 
   H  68    3.4749     2.2468     5.0049     4.6318     5.1243     4.3286 
   H  69    3.9970     3.6425     4.3142     2.7827     3.6375     4.4536 
   H  70    2.7594     3.8435     2.4239     3.9394     3.2860     2.1115 
   H  71    3.0909     4.2916     2.2730     3.8351     3.0623     2.2901 
   H  72    2.3722     3.6182     1.3964     2.9583     2.1945     1.5201 
   H  73    4.1056     2.9514     5.6652     5.4391     5.8707     4.9252 
   H  74    4.2569     3.2520     5.8114     5.8149     6.1367     5.0076 
   H  75    3.4217     2.5073     4.9647     5.0689     5.3314     4.1483 
   H  76    3.5852     2.5948     4.6482     3.5390     4.3276     4.3580 
   H  77    3.7843     2.6171     5.0495     4.1383     4.8592     4.6220 
   H  78    2.9736     1.7650     4.3287     3.6075     4.2432     3.8288 
   H  79    4.8749     5.2622     4.1693     2.9305     3.3055     4.8060 
   H  80    5.5913     5.8468     5.0010     3.6765     4.1337     5.5964 
   H  81    5.1731     5.2648     4.8215     3.3570     3.9664     5.3063 
   H  82    3.4988     4.7521     2.2936     3.7588     2.9083     2.6352 
   H  83    4.1928     5.4508     2.8126     4.1050     3.2379     3.3270 
   H  84    3.7754     5.0096     2.2637     3.3651     2.5120     2.9427 
   H  85    3.6895     3.8963     4.5646     5.6004     5.3350     3.7718 
   H  86    3.9045     4.3589     4.4885     5.7109     5.3175     3.7877 
   H  87    3.0987     3.6953     3.6118     4.8553     4.4427     2.9212 
   H  88    5.2299     5.8008     4.2615     3.3021     3.4444     5.0054 
   H  89    3.7264     4.7825     2.2364     2.4948     1.8670     3.1033 
   H  90    6.4506     7.1888     5.2304     4.6259     4.5311     6.0613 
   H  91    5.3051     6.3954     3.7679     4.0889     3.4860     4.6168 
   H  92    8.0033     8.9508     6.5524     6.4281     6.0682     7.4198 
   H  93    8.1519     9.0098     6.7786     6.4494     6.2024     7.6423 
   H  94    7.2994     8.1395     5.9540     5.5769     5.3510     6.8132 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7351     0.0000 
   C  21    3.7292     2.5185     0.0000 
   C  22    3.0252     1.6646     0.8675     0.0000 
   C  23    3.6238     2.7991     0.8675     1.4037     0.0000 
   C  24    3.4875     3.3505     2.2279     2.4988     1.3824     0.0000 
   C  25    1.2052     1.9819     4.4225     3.6058     4.5110     4.5985 
   C  26    4.2123     3.4140     1.2235     1.9467     0.6199     1.4845 
   C  27    0.8676     1.5027     3.9046     3.0965     3.9870     4.1089 
   C  28    1.5027     0.8676     3.3859     2.5294     3.6397     4.0515 
   C  29    1.0000     2.7351     4.5827     3.9452     4.3497     3.9291 
   C  30    2.4999     2.0130     4.4278     3.5614     4.8035     5.3085 
   C  31    4.2618     3.7089     1.7864     2.4034     1.0000     1.0735 
   C  32    3.1634     3.9815     3.9689     3.9136     3.2282     1.9690 
   C  33    2.6210     3.9995     4.8142     4.5071     4.2289     3.2015 
   C  34    3.1175     2.9842     5.4266     4.5598     5.7829     6.2132 
   C  35    5.0195     4.6559     2.7622     3.4032     2.0001     1.5473 
   C  36    3.3490     1.7321     3.0215     2.2802     3.6838     4.6615 
   C  37    5.8156     4.7216     2.2031     3.0645     2.2244     3.1397 
   C  38    4.0496     4.9761     4.8586     4.8758     4.0671     2.7167 
   C  39    2.6457     4.3227     6.3140     5.6590     6.0674     5.5281 
   C  40    5.9520     5.4267     3.2417     4.0087     2.6458     2.5223 
   C  41    4.9994     4.9826     3.4913     3.9875     2.6458     1.6331 
   C  42    6.7422     6.3538     4.2364     4.9875     3.6056     3.2563 
   C  43    5.9183     5.9789     4.4303     4.9705     3.6056     2.6284 
   C  44    6.7273     6.5969     4.7441     5.4031     4.0000     3.2980 
   C  45    8.4569     8.2590     6.2309     6.9632     5.5678     5.0086 
   H  46    2.2707     0.7839     1.7359     0.8811     2.0838     2.8452 
   H  47    0.8027     2.2564     3.7572     3.1901     3.4664     3.0354 
   H  48    2.0713     0.5126     2.7649     1.8978     3.1622     3.8226 
   H  49    2.8645     3.6365     3.6848     3.5922     2.9739     1.7852 
   H  50    3.5155     3.1271     1.7359     2.0837     0.8811     0.5039 
   H  51    0.7375     2.2137     3.7574     3.1779     3.4814     3.0746 
   H  52    2.2821     0.8500     1.6689     0.8231     1.9980     2.7573 
   H  53    3.4998     1.9524     1.0122     0.6201     1.7959     3.0329 
   H  54    2.6912     1.1303     1.4797     0.6201     1.9863     2.9358 
   H  55    4.4443     3.4568     1.0218     1.8628     0.8500     1.9825 
   H  56    3.5004     3.6597     2.8294     3.0225     1.9965     0.6200 
   H  57    4.0970     3.9453     2.5389     2.9602     1.6730     0.6200 
   H  58    1.8238     2.3895     4.8922     4.0505     5.0465     5.2004 
   H  59    1.3316     2.5283     4.8858     4.0998     4.8904     4.8188 
   H  60    4.9248     4.2474     2.0340     2.7945     1.4498     1.7414 
   H  61    1.4656     1.8110     4.3140     3.4715     4.4830     4.6967 
   H  62    0.9748     2.1160     4.4617     3.6760     4.4762     4.4502 
   H  63    2.1159     0.9748     3.3233     2.4570     3.7189     4.3251 
   H  64    1.8110     1.4656     3.9707     3.1069     4.2551     4.6590 
   H  65    1.5967     3.3245     5.0190     4.4378     4.7016     4.1128 
   H  66    1.0813     2.6975     4.2296     3.6743     3.9053     3.3669 
   H  67    2.4734     1.5616     3.8650     3.0042     4.2955     4.9105 
   H  68    3.0910     2.3586     4.6077     3.7571     5.0760     5.7067 
   H  69    4.6225     3.0503     1.4157     1.6534     2.2584     3.6366 
   H  70    2.6870     4.2336     5.3018     4.9259     4.7649     3.7965 
   H  71    3.2411     4.5928     5.2370     5.0002     4.5896     3.4418 
   H  72    2.6998     3.8520     4.3603     4.1392     3.7191     2.6179 
   H  73    3.5775     3.1643     5.4887     4.6328     5.9283     6.4823 
   H  74    3.5880     3.5943     6.0461     5.1791     6.3933     6.7875 
   H  75    2.7218     2.9271     5.4350     4.5705     5.7016     5.9963 
   H  76    3.8129     2.1115     2.8011     2.1855     3.5545     4.6675 
   H  77    3.8126     2.2901     3.5873     2.8798     4.2811     5.2806 
   H  78    2.9434     1.5201     3.3440     2.5280     3.9084     4.7374 
   H  79    5.7269     4.7996     2.3259     3.1882     2.1059     2.7672 
   H  80    6.4248     5.3405     2.8221     3.6817     2.8179     3.6267 
   H  81    5.9677     4.7244     2.2509     3.0637     2.4961     3.5815 
   H  82    3.8382     4.9573     5.1452     5.0627     4.4004     3.1063 
   H  83    4.6224     5.5937     5.4295     5.4792     4.6196     3.2492 
   H  84    4.3400     5.0711     4.6376     4.7627     3.8062     2.4250 
   H  85    2.9083     4.4882     6.6325     5.9295     6.4533     6.0089 
   H  86    3.2380     4.9317     6.8651     6.2342     6.5777     5.9544 
   H  87    2.5121     4.2422     6.0425     5.4460     5.7228     5.0777 
   H  88    6.0971     5.3963     3.0506     3.8751     2.6008     2.7959 
   H  89    4.5028     4.6511     3.4682     3.8395     2.6009     1.3532 
   H  90    7.3093     6.8420     4.6213     5.4113     4.0601     3.8325 
   H  91    6.0436     6.2709     4.9070     5.3858     4.0601     2.9499 
   H  92    8.8074     8.7052     6.7566     7.4643     6.0625     5.4069 
   H  93    8.9849     8.7117     6.5934     7.3575     5.9770     5.5146 
   H  94    8.1386     7.8366     5.7242     6.4827     5.1005     4.6591 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.1253     0.0000 
   C  27    0.5246     4.6018     0.0000 
   C  28    1.2300     4.2582     0.8675     0.0000 
   C  29    1.6616     4.8977     1.6188     2.4209     0.0000 
   C  30    1.5684     5.4135     1.6419     1.2637     3.2017     0.0000 
   C  31    5.2698     0.6220     4.7542     4.5165     4.8413     5.7218 
   C  32    4.3610     3.4471     4.0077     4.3570     3.0617     5.5614 
   C  33    3.6747     4.5894     3.4738     4.0780     2.0845     5.1153 
   C  34    1.9647     6.3964     2.2656     2.1741     3.5948     1.0000 
   C  35    6.0985     1.5459     5.5954     5.4360     5.4733     6.6638 
   C  36    3.0984     4.2078     2.8036     1.9372     4.3228     2.0717 
   C  37    6.6048     1.7320     6.0828     5.5890     6.5727     6.6048 
   C  38    5.2229     4.1881     4.9109     5.3196     3.7835     6.5000 
   C  39    2.6745     6.6003     2.9360     3.8030     1.7320     4.1582 
   C  40    6.9922     2.0623     6.4796     6.2447     6.4503     7.4384 
   C  41    6.1574     2.3513     5.6867     5.6793     5.2750     6.9388 
   C  42    7.8302     3.0424     7.3275     7.1518     7.1502     8.3664 
   C  43    7.0947     3.2452     6.6366     6.6638     6.1110     7.9255 
   C  44    7.8761     3.5207     7.3974     7.3384     6.9995     8.5870 
   C  45    9.5997     5.0261     9.1161     9.0250     8.7270    10.2629 
   H  46    2.7362     2.6860     2.2349     1.6504     3.2417     2.7321 
   H  47    1.9669     4.0029     1.6703     2.2390     0.9036     3.2995 
   H  48    2.0277     3.7645     1.6283     0.7985     3.0572     1.6644 
   H  49    4.0673     3.2382     3.6981     4.0231     2.8369     5.2354 
   H  50    4.5590     1.0255     4.0509     3.8884     4.0720     5.1251 
   H  51    1.9015     4.0231     1.6050     2.1804     0.8765     3.2352 
   H  52    2.7846     2.6020     2.2788     1.7176     3.2447     2.8137 
   H  53    3.9343     2.2327     3.4491     2.7710     4.4549     3.6430 
   H  54    3.1105     2.5535     2.6208     1.9714     3.6628     2.9499 
   H  55    5.2744     0.5101     4.7502     4.3201     5.1946     5.4149 
   H  56    4.6699     2.0893     4.2114     4.2786     3.7856     5.5421 
   H  57    5.2166     1.5316     4.7285     4.6635     4.4970     5.9174 
   H  58    0.6201     5.6647     1.0931     1.5449     2.1651     1.3329 
   H  59    0.6200     5.4935     1.0257     1.8334     1.3587     2.1030 
   H  60    5.8989     0.8500     5.3787     5.0818     5.5289     6.2533 
   H  61    0.4215     5.1022     0.6199     0.9748     2.0569     1.1518 
   H  62    0.3816     5.0820     0.6201     1.4656     1.2855     1.9480 
   H  63    1.7452     4.3237     1.4655     0.6200     3.0406     1.1045 
   H  64    1.0528     4.8727     0.9748     0.6199     2.5821     0.7075 
   H  65    2.2354     5.2148     2.2347     3.0406     0.6200     3.7944 
   H  66    2.0873     4.4234     1.9010     2.5821     0.6200     3.5410 
   H  67    1.8086     4.8960     1.6938     1.0147     3.3126     0.6200 
   H  68    2.1878     5.6707     2.2444     1.7441     3.8196     0.6200 
   H  69    5.0259     2.4308     4.5528     3.8336     5.5727     4.5717 
   H  70    3.6037     5.1552     3.4897     4.1868     1.9459     5.1182 
   H  71    4.2843     4.8899     4.0928     4.6952     2.6714     5.7345 
   H  72    3.8459     4.0395     3.5673     4.0620     2.3819     5.1873 
   H  73    2.4846     6.5301     2.7107     2.4403     4.1400     1.1766 
   H  74    2.3942     7.0081     2.7656     2.7697     3.9475     1.6200 
   H  75    1.5217     6.3209     1.9202     2.0657     3.0781     1.1767 
   H  76    3.6739     4.0209     3.3440     2.4785     4.8044     2.6910 
   H  77    3.3973     4.7896     3.1788     2.3365     4.7567     2.1295 
   H  78    2.5441     4.4735     2.3039     1.4600     3.8807     1.4531 
   H  79    6.6034     1.5200     6.0787     5.6631     6.4155     6.7486 
   H  80    7.2241     2.2900     6.7018     6.2078     7.1669     7.2147 
   H  81    6.6643     2.1115     6.1498     5.5833     6.7831     6.5171 
   H  82    4.9667     4.5908     4.7058     5.2024     3.4343     6.3297 
   H  83    5.7798     4.6959     5.4879     5.9226     4.2876     7.0905 
   H  84    5.5370     3.8435     5.1825     5.5044     4.1958     6.7233 
   H  85    2.6701     7.0079     3.0244     3.8716     2.1114     4.0336 
   H  86    3.2907     7.0922     3.5556     4.4228     2.2901     4.7577 
   H  87    2.8189     6.2279     2.9770     3.8348     1.5200     4.3681 
   H  88    7.0758     1.9828     6.5552     6.2405     6.6747     7.3915 
   H  89    5.6819     2.4490     5.2291     5.2936     4.7146     6.5573 
   H  90    8.3779     3.4693     7.8699     7.6570     7.7441     8.8540 
   H  91    7.2392     3.7553     6.8049     6.9070     6.1357     8.1705 
   H  92    9.9695     5.5415     9.4971     9.4499     9.0188    10.6980 
   H  93   10.1129     5.4112     9.6222     9.4958     9.2870    10.7221 
   H  94    9.2567     4.5369     8.7625     8.6237     8.4707     9.8476 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.0209     0.0000 
   C  33    4.2733     1.4628     0.0000 
   C  34    6.6840     6.2731     5.6381     0.0000 
   C  35    1.0000     3.1353     4.5429     7.6099     0.0000 
   C  36    4.6835     5.6393     5.7314     2.9587     5.6833     0.0000 
   C  37    2.0810     5.1007     6.3092     7.6048     2.3901     4.9917 
   C  38    3.6801     1.0000     1.8178     7.1664     3.5420     6.6392 
   C  39    6.4990     4.2682     2.9014     4.1446     7.0470     5.7351 
   C  40    1.7320     4.1119     5.5345     8.4079     0.9999     6.2583 
   C  41    1.7321     2.5409     4.0027     7.8333     1.0000     6.2288 
   C  42    2.6458     4.5401     6.0007     9.3235     1.7320     7.2479 
   C  43    2.6458     3.1876     4.6259     8.8088     1.7321     7.2224 
   C  44    3.0000     4.1519     5.6028     9.5067     2.0000     7.6830 
   C  45    4.5826     5.8328     7.2637    11.1980     3.6055     9.2337 
   H  46    3.0392     3.8415     4.1451     3.7227     4.0165     1.8476 
   H  47    3.9377     2.4024     1.8402     3.9099     4.5820     3.9661 
   H  48    4.1091     4.4923     4.4654     2.6620     5.0763     1.2866 
   H  49    2.8558     0.3458     1.4662     5.9634     3.0768     5.2939 
   H  50    0.7704     2.4288     3.5753     6.0623     1.5527     4.3085 
   H  51    3.9674     2.4665     1.9006     3.8440     4.6217     3.9187 
   H  52    2.9510     3.7741     4.1030     3.8026     3.9274     1.9294 
   H  53    2.7728     4.5275     5.1195     4.6386     3.7618     2.0362 
   H  54    2.9775     4.1147     4.5104     3.9495     3.9732     1.7354 
   H  55    1.1069     3.9342     5.0306     6.4100     1.9309     4.0370 
   H  56    1.6148     1.4142     2.7572     6.3998     1.7970     5.0964 
   H  57    0.9455     2.2081     3.5742     6.8287     0.9946     5.1854 
   H  58    5.8395     4.9721     4.2278     1.4359     6.6882     3.1983 
   H  59    5.5788     4.3190     3.4428     2.2875     6.3506     3.7183 
   H  60    0.6937     3.6414     4.9400     7.2317     0.9278     5.0452 
   H  61    5.2952     4.6221     4.0262     1.6524     6.1629     2.7389 
   H  62    5.1821     4.0747     3.3217     2.3191     5.9726     3.3854 
   H  63    4.6573     4.8426     4.6610     2.1036     5.6170     1.3547 
   H  64    5.1364     4.8540     4.4318     1.5571     6.0547     2.1007 
   H  65    5.0907     2.9455     1.7374     4.1222     5.6326     4.9369 
   H  66    4.3180     2.4468     1.5888     4.0517     4.9029     4.3837 
   H  67    5.2409     5.3615     5.0789     1.5967     6.2035     1.4753 
   H  68    6.0298     6.0967     5.7115     1.0812     6.9965     1.9129 
   H  69    3.0501     5.3672     6.1167     5.5439     3.9378     2.6865 
   H  70    4.8645     2.0796     0.6199     5.5391     5.1597     5.9506 
   H  71    4.5107     1.5189     0.6201     6.2453     4.6506     6.3245 
   H  72    3.6914     0.8504     0.6201     5.8022     3.9270     5.5730 
   H  73    6.8665     6.6986     6.1507     0.6200     7.8200     2.7797 
   H  74    7.2857     6.7511     6.0231     0.6200     8.2029     3.5390 
   H  75    6.5553     5.8822     5.1491     0.6201     7.4456     3.2481 
   H  76    4.5470     5.8400     6.0713     3.5638     5.5422     0.6201 
   H  77    5.2810     6.2378     6.2725     2.8739     6.2810     0.6200 
   H  78    4.8953     5.5015     5.4412     2.3615     5.8867     0.6200 
   H  79    1.6946     4.6902     5.9679     7.7458     1.8190     5.2726 
   H  80    2.5535     5.5625     6.8218     8.2145     2.6647     5.5645 
   H  81    2.5609     5.5503     6.6908     7.5126     2.9810     4.7753 
   H  82    4.1251     1.1765     1.3703     6.9287     4.0827     6.6629 
   H  83    4.1577     1.6200     2.2430     7.7334     3.9029     7.2592 
   H  84    3.2922     1.1765     2.3451     7.4482     3.0315     6.6733 
   H  85    6.9475     4.8441     3.5046     3.8755     7.5425     5.7685 
   H  86    6.9550     4.5485     3.1173     4.6934     7.4484     6.3551 
   H  87    6.0808     3.7065     2.3072     4.4838     6.5727     5.7685 
   H  88    1.8396     4.5414     5.9260     8.3772     1.4157     6.0632 
   H  89    1.8397     1.9215     3.3838     7.4202     1.4158     6.0137 
   H  90    3.1408     5.1600     6.6203     9.8223     2.2900     7.6429 
   H  91    3.1408     3.1134     4.4901     9.0199     2.2901     7.6036 
   H  92    5.0675     6.0557     7.4543    11.6178     4.0750     9.7418 
   H  93    5.0104     6.4245     7.8627    11.6698     4.0600     9.6116 
   H  94    4.1339     5.6692     7.1222    10.7975     3.1879     8.7400 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    5.7389     0.0000 
   C  39    8.2918     4.7090     0.0000 
   C  40    2.0773     4.4363     8.0410     0.0000 
   C  41    3.3902     2.7224     6.7146     1.7320     0.0000 
   C  42    2.9492     4.6565     8.6650     1.0000     2.0000     0.0000 
   C  43    3.9844     3.0681     7.4505     2.0000     1.0000     1.7320 
   C  44    3.8050     4.0680     8.3968     1.7321     1.7320     1.0000 
   C  45    4.8438     5.6290    10.0959     3.0000     3.4641     2.0000 
   H  46    3.9389     4.8389     4.9153     4.7290     4.4491     5.6797 
   H  47    5.6908     3.2583     2.6012     5.5536     4.4312     6.2716 
   H  48    4.9508     5.4858     4.5500     5.8068     5.4501     6.7530 
   H  49    4.9238     1.3454     4.1437     4.0695     2.5852     4.5687 
   H  50    2.7339     3.2136     5.7294     2.4393     1.9204     3.2814 
   H  51    5.7057     3.3240     2.5867     5.5907     4.4814     6.3147 
   H  52    3.8719     4.7704     4.9278     4.6427     4.3600     5.5921 
   H  53    2.9997     5.4833     6.1455     4.2493     4.4394     5.2460 
   H  54    3.6597     5.1041     5.3351     4.6154     4.4934     5.5877 
   H  55    1.3783     4.6934     6.9152     2.2521     2.8085     3.2519 
   H  56    3.6955     2.1006     5.2857     2.7960     1.5041     3.3822 
   H  57    2.9729     2.7662     6.0544     1.9936     1.0482     2.6589 
   H  58    7.0904     5.8201     2.8437     7.5675     6.7696     8.4202 
   H  59    7.0390     5.1080     2.0721     7.2787     6.3156     8.0738 
   H  60    1.5358     4.2190     7.1919     1.2148     1.9040     2.2035 
   H  61    6.5130     5.5151     3.0816     7.0261     6.2879     7.8935 
   H  62    6.6175     4.9097     2.3531     6.8901     5.9739     7.7001 
   H  63    5.5032     5.8225     4.3850     6.3616     5.9574     7.3028 
   H  64    6.1713     5.7931     3.7268     6.8643     6.2828     7.7715 
   H  65    6.9225     3.5327     1.4155     6.6258     5.3253     7.2603 
   H  66    6.1271     3.2005     2.1828     5.8884     4.6686     6.5626 
   H  67    6.0239     6.3299     4.4802     6.9403     6.5432     7.8857 
   H  68    6.7349     7.0507     4.7526     7.7217     7.3396     8.6729 
   H  69    2.4574     6.2710     7.2681     4.1652     4.7818     5.1529 
   H  70    6.8823     2.3260     2.4013     6.1526     4.6205     6.6192 
   H  71    6.5808     1.4947     3.2760     5.6194     3.9950     5.9883 
   H  72    5.7458     1.4023     3.4410     4.9168     3.3856     5.3824 
   H  73    7.6252     7.6185     4.7614     8.5720     8.1136     9.5122 
   H  74    8.2248     7.6162     4.2557     9.0124     8.3998     9.9212 
   H  75    7.6349     6.7409     3.5287     8.2872     7.5934     9.1729 
   H  76    4.6085     6.8364     6.2798     6.0320     6.1716     7.0303 
   H  77    5.4746     7.2372     6.0689     6.8290     6.8430     7.8229 
   H  78    5.4188     6.4956     5.2074     6.5359     6.3463     7.5105 
   H  79    0.6200     5.2621     8.1117     1.4604     2.8145     2.3601 
   H  80    0.6200     6.1378     8.8805     2.1174     3.6468     2.8396 
   H  81    0.6201     6.2409     8.5135     2.6956     3.9792     3.5489 
   H  82    6.2024     0.6199     4.1946     5.0043     3.3085     5.2627 
   H  83    6.1828     0.6200     5.0629     4.7332     3.0013     4.8321 
   H  84    5.3072     0.6200     5.2462     3.8840     2.1552     4.0543 
   H  85    8.6726     5.3175     0.6200     8.5300     7.2552     9.1860 
   H  86    8.7997     4.8730     0.6200     8.4471     7.0503     9.0255 
   H  87    7.9413     4.1039     0.6200     7.5712     6.1889     8.1577 
   H  88    1.5348     4.9485     8.3137     0.6200     2.2900     1.4158 
   H  89    3.7396     2.1475     6.1165     2.2900     0.6200     2.6200 
   H  90    3.0749     5.2660     9.2738     1.4158     2.6200     0.6200 
   H  91    4.5917     2.8026     7.3687     2.6200     1.4158     2.2901 
   H  92    5.4435     5.7530    10.3225     3.5505     3.8121     2.5558 
   H  93    5.0458     6.2430    10.6813     3.3532     4.0130     2.3715 
   H  94    4.2498     5.5717     9.9031     2.4825     3.1994     1.4955 

              C  43      C  44      C  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    0.9999     0.0000 
   C  45    2.6457     1.7321     0.0000 
   H  46    5.4488     5.9934     7.6189     0.0000 
   H  47    5.3034     6.1622     7.8937     2.5905     0.0000 
   H  48    6.4489     7.0383     8.6817     1.0788     2.6818     0.0000 
   H  49    3.3159     4.2531     5.9578     3.4992     2.1240     4.1476 
   H  50    2.9164     3.4706     5.1383     2.5403     3.1684     3.5696 
   H  51    5.3575     6.2128     7.9445     2.5643     0.0659     2.6335 
   H  52    5.3597     5.9039     7.5301     0.0896     2.5745     1.1642 
   H  53    5.4011     5.7513     7.2419     1.2376     3.7438     2.0351 
   H  54    5.4874     5.9688     7.5540     0.4212     3.0009     1.2911 
   H  55    3.6593     3.8385     5.2517     2.6905     4.3147     3.7509 
   H  56    2.4257     3.2361     4.9681     3.2528     2.9302     4.1553 
   H  57    2.0479     2.6795     4.3886     3.4009     3.6136     4.4069 
   H  58    7.7111     8.4850    10.2060     3.1698     2.5723     2.3145 
   H  59    7.2176     8.0463     9.7775     3.2503     1.9367     2.6255 
   H  60    2.6467     2.7604     4.1969     3.5310     4.6254     4.6098 
   H  61    7.2443     7.9915     9.7052     2.5909     2.2614     1.7596 
   H  62    6.8924     7.7010     9.4300     2.8290     1.6723     2.2436 
   H  63    6.9534     7.5677     9.2222     1.6377     2.8295     0.5616 
   H  64    7.2630     7.9505     9.6409     2.2372     2.6049     1.2579 
   H  65    6.0966     7.0246     8.7368     3.7841     1.2618     3.6657 
   H  66    5.4945     6.3894     8.1150     3.0689     0.4847     3.0972 
   H  67    7.5385     8.1556     9.8089     2.2117     3.2387     1.1336 
   H  68    8.3344     8.9519    10.6020     2.9938     3.8846     1.9210 
   H  69    5.6629     5.8234     7.1384     2.3597     4.8408     3.0608 
   H  70    5.2257     6.2080     7.8569     4.4785     1.9851     4.6668 
   H  71    4.4992     5.4947     7.1010     4.6971     2.4590     5.0663 
   H  72    4.0320     5.0010     6.6753     3.8828     1.8978     4.3440 
   H  73    9.1013     9.7550    11.4232     3.8450     4.3792     2.7662 
   H  74    9.3682    10.0846    11.7831     4.3390     4.3611     3.2813 
   H  75    8.5513     9.2933    11.0032     3.7016     3.4879     2.6999 
   H  76    7.1505     7.5364     9.0281     1.9991     4.3669     1.7493 
   H  77    7.8351     8.2809     9.8143     2.4658     4.4772     1.8073 
   H  78    7.3461     7.8759     9.4754     1.8973     3.6276     1.0099 
   H  79    3.3702     3.1910     4.2946     4.0308     5.5185     5.0842 
   H  80    4.1084     3.7765     4.6069     4.5575     6.2797     5.5641 
   H  81    4.6003     4.4207     5.4083     3.9435     5.9234     4.8930 
   H  82    3.6876     4.6875     6.2450     4.9181     3.0355     5.4571 
   H  83    3.1550     4.1382     5.5894     5.4577     3.8242     6.1029 
   H  84    2.4488     3.4485     5.0140     4.8384     3.5759     5.5837 
   H  85    8.0163     8.9517    10.6596     5.1402     3.0128     4.6517 
   H  86    7.7338     8.6999    10.3764     5.5084     3.1205     5.1673 
   H  87    6.8940     7.8517     9.5393     4.7610     2.2856     4.5315 
   H  88    2.6200     2.2901     3.3533     4.6602     5.7714     5.7361 
   H  89    1.4158     2.2900     4.0130     4.1898     3.8929     5.1380 
   H  90    2.2900     1.4158     1.7732     6.1439     6.8602     7.2219 
   H  91    0.6200     1.4157     2.8292     5.7951     5.3765     6.7566 
   H  92    2.9083     2.1115     0.6200     8.0890     8.2095     9.1415 
   H  93    3.2379     2.2901     0.6200     8.0483     8.4428     9.1195 
   H  94    2.5120     1.5201     0.6200     7.1716     7.6154     8.2429 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.2129     0.0000 
   H  51    2.1864     3.1988     0.0000 
   H  52    3.4326     2.4508     2.5503     0.0000 
   H  53    4.2086     2.5831     3.7263     1.2182     0.0000 
   H  54    3.7776     2.5731     2.9767     0.4265     0.8298     0.0000 
   H  55    3.7125     1.5055     4.3287     2.6140     2.0083     2.4827 
   H  56    1.2946     1.1230     2.9793     3.1687     3.5859     3.4007 
   H  57    2.1108     0.8790     3.6562     3.3118     3.4417     3.4504 
   H  58    4.6822     5.1423     2.5074     3.2288     4.3158     3.5118 
   H  59    4.0553     4.8401     1.8771     3.2895     4.4720     3.6428 
   H  60    3.5032     1.4625     4.6538     3.4460     3.0451     3.4032 
   H  61    4.3152     4.6123     2.1956     2.6499     3.7429     2.9352 
   H  62    3.7932     4.4508     1.6086     2.8670     4.0539     3.2243 
   H  63    4.5020     4.0971     2.7733     1.7218     2.5592     1.8458 
   H  64    4.5286     4.5059     2.5413     2.3099     3.2920     2.5244 
   H  65    2.7809     4.3224     1.2648     3.7792     4.9743     4.2028 
   H  66    2.2171     3.5479     0.5048     3.0551     4.2282     3.4814 
   H  67    5.0248     4.6850     3.1783     2.2976     3.0450     2.3860 
   H  68    5.7648     5.4813     3.8212     3.0810     3.7371     3.1371 
   H  69    5.0725     3.1386     4.8268     2.3414     1.1232     1.9466 
   H  70    2.0831     4.1512     2.0345     4.4463     5.5267     4.8654 
   H  71    1.6570     3.8647     2.5199     4.6500     5.6181     5.0482 
   H  72    0.8534     3.0169     1.9634     3.8301     4.7585     4.2172 
   H  73    6.3787     6.2885     4.3136     3.9303     4.6286     4.0131 
   H  74    6.4514     6.6526     4.2957     4.4182     5.2567     4.5693 
   H  75    5.5862     5.8930     3.4226     3.7737     4.7306     3.9826 
   H  76    5.4981     4.2682     4.3250     2.0660     1.7889     1.7591 
   H  77    5.8921     4.9234     4.4261     2.5483     2.5839     2.3508 
   H  78    5.1566     4.4360     3.5744     1.9865     2.4209     1.9228 
   H  79    4.5437     2.4245     5.5401     3.9554     3.2411     3.8048 
   H  80    5.4088     3.2573     6.2966     4.4910     3.5956     4.2734 
   H  81    5.3491     3.1369     5.9318     3.8867     2.8742     3.6166 
   H  82    1.4737     3.5839     3.1008     4.8574     5.6803     5.2211 
   H  83    1.9653     3.7519     3.8900     5.3888     6.0831     5.7193 
   H  84    1.4889     2.9287     3.6403     4.7631     5.3512     5.0607 
   H  85    4.7019     6.1773     2.9878     5.1628     6.3777     5.5537 
   H  86    4.4651     6.1894     3.1136     5.5178     6.7337     5.9291 
   H  87    3.6059     5.3162     2.2855     4.7625     5.9690     5.1819 
   H  88    4.4622     2.6043     5.8027     4.5778     4.0293     4.4939 
   H  89    1.9772     1.7658     3.9460     4.1028     4.3487     4.2890 
   H  90    5.1861     3.8193     6.9019     6.0578     5.6183     6.0222 
   H  91    3.3005     3.3048     5.4346     5.7072     5.8516     5.8708 
   H  92    6.2108     5.5781     8.2629     7.9998     7.7688     8.0451 
   H  93    6.5390     5.6090     8.4921     7.9604     7.5981     7.9591 
   H  94    5.7606     4.7389     7.6631     7.0837     6.7309     7.0832 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.5931     0.0000 
   H  57    2.0369     0.8170     0.0000 
   H  58    5.7840     5.2857     5.8196     0.0000 
   H  59    5.6856     4.8126     5.4271     0.8579     0.0000 
   H  60    1.0790     2.2275     1.4577     6.4550     6.2323     0.0000 
   H  61    5.2113     4.8206     5.3167     0.5790     1.0113     5.9005 
   H  62    5.2665     4.4753     5.0631     0.9130     0.4244     5.8295 
   H  63    4.3122     4.6221     4.9199     1.9041     2.3646     5.1677 
   H  64    4.9219     4.8649     5.2734     1.1096     1.6611     5.6992 
   H  65    5.5516     3.8784     4.6406     2.6865     1.8398     5.7842 
   H  66    4.7552     3.1876     3.9184     2.6522     1.9077     5.0103 
   H  67    4.8661     5.1974     5.5069     1.7670     2.4101     5.7423 
   H  68    5.6191     5.9858     6.3038     1.9110     2.7114     6.5191 
   H  69    2.0075     4.2430     3.8981     5.3724     5.5780     3.0696 
   H  70    5.5823     3.3703     4.1870     4.1060     3.2756     5.5376 
   H  71    5.3562     2.9235     3.7258     4.8282     4.0288     5.1488 
   H  72    4.4967     2.1479     2.9641     4.4340     3.7076     4.3484 
   H  73    6.4956     6.7183     7.0894     2.0096     2.8674     7.3760 
   H  74    7.0277     6.9507     7.4052     1.8008     2.5960     7.8410 
   H  75    6.3838     6.1277     6.6160     0.9241     1.7355     7.1385 
   H  76    3.7826     5.1548     5.1455     3.8056     4.2918     4.8323 
   H  77    4.5922     5.7160     5.8011     3.3895     4.0116     5.6195 
   H  78    4.3652     5.1131     5.2981     2.5973     3.1625     5.3223 
   H  79    1.3430     3.2761     2.5071     7.1217     6.9955     1.0509 
   H  80    1.9810     4.1486     3.3839     7.7103     7.6553     1.9270 
   H  81    1.6628     4.1654     3.4871     7.1131     7.1364     2.0934 
   H  82    5.0863     2.5132     3.2470     5.5433     4.7860     4.7043 
   H  83    5.2051     2.6292     3.2214     6.3681     5.6310     4.6497 
   H  84    4.3536     1.8104     2.3515     6.1472     5.4814     3.7734 
   H  85    7.2944     5.8039     6.5547     2.7008     2.0503     7.6369 
   H  86    7.4275     5.6649     6.4538     3.4344     2.6839     7.6487 
   H  87    6.5728     4.7917     5.5781     3.1060     2.2698     6.7744 
   H  88    2.0291     3.1688     2.3518     7.6296     7.4079     1.1773 
   H  89    2.9460     1.0207     0.9338     6.2992     5.8024     2.2064 
   H  90    3.6100     3.9885     3.2474     8.9608     8.6402     2.6193 
   H  91    4.1945     2.6284     2.4261     7.8590     7.3104     3.2161 
   H  92    5.7941     5.3070     4.7895    10.5815    10.1164     4.7271 
   H  93    5.5926     5.5128     4.8965    10.7145    10.3105     4.5672 
   H  94    4.7285     4.6870     4.0435     9.8553     9.4670     3.6948 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    1.4004     2.0328     0.0000 
   H  64    0.6523     1.4005     0.7970     0.0000 
   H  65    2.6436     1.8539     3.6604     3.1914     0.0000 
   H  66    2.4386     1.7408     3.1914     2.8710     0.7970     0.0000 
   H  67    1.3990     2.1578     0.5879     0.7576     3.9276     3.5524 
   H  68    1.7718     2.5678     1.3847     1.2802     4.4140     4.1454 
   H  69    4.8082     5.1631     3.5390     4.3108     6.0824     5.3253 
   H  70    3.9880     3.2305     4.7933     4.4641     1.4523     1.6057 
   H  71    4.6411     3.9266     5.2749     5.0518     2.2640     2.2026 
   H  72    4.1577     3.5215     4.6092     4.4860     2.1674     1.7999 
   H  73    2.1262     2.8549     2.2105     1.8637     4.6879     4.5621 
   H  74    2.1459     2.7137     2.7234     2.1498     4.4278     4.4524 
   H  75    1.3071     1.8370     2.1756     1.4645     3.5745     3.5761 
   H  76    3.3297     3.9421     1.9316     2.7014     5.4095     4.8082 
   H  77    3.0040     3.7201     1.7184     2.3518     5.3760     4.8730 
   H  78    2.1648     2.8550     0.8416     1.5159     4.5002     4.0106 
   H  79    6.5507     6.5801     5.6446     6.2643     6.7184     5.9311 
   H  80    7.1329     7.2342     6.1146     6.7884     7.5022     6.7089 
   H  81    6.5342     6.7121     5.4293     6.1399     7.1746     6.3778 
   H  82    5.2902     4.6308     5.7424     5.6291     3.1069     2.8920 
   H  83    6.0855     5.4554     6.4332     6.3846     3.9804     3.7266 
   H  84    5.7978     5.2474     5.9662     6.0168     4.0095     3.5905 
   H  85    3.0439     2.4085     4.4149     3.6958     1.9300     2.6420 
   H  86    3.6948     2.9727     5.0048     4.3421     1.8777     2.6726 
   H  87    3.2397     2.4581     4.4422     3.8586     1.0254     1.8216 
   H  88    7.0728     7.0062     6.2969     6.8554     6.9002     6.1390 
   H  89    5.8398     5.4767     5.6200     5.8833     4.7365     4.1020 
   H  90    8.4256     8.2603     7.7772     8.2768     7.8667     7.1614 
   H  91    7.4208     7.0098     7.2399     7.4913     6.0585     5.5157 
   H  92   10.0952     9.7823     9.6744    10.0618     8.9895     8.4016 
   H  93   10.2036     9.9552     9.6666    10.1142     9.3137     8.6782 
   H  94    9.3401     9.1064     8.7905     9.2425     8.5217     7.8669 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.7970     0.0000 
   H  69    3.9545     4.5603     0.0000 
   H  70    5.1566     5.7299     6.5609     0.0000 
   H  71    5.6978     6.3314     6.5783     0.8768     0.0000 
   H  72    5.0763     5.7604     5.7053     1.2400     0.8768     0.0000 
   H  73    1.6343     0.8924     5.4459     6.0854     6.7640     6.2770 
   H  74    2.2128     1.6309     6.1511     5.8708     6.6182     6.2337 
   H  75    1.7881     1.5201     5.7080     5.0098     5.7467     5.3572 
   H  76    2.0950     2.5032     2.2122     6.3381     6.6470     5.8583 
   H  77    1.6240     1.7927     3.0889     6.4602     6.8735     6.1421 
   H  78    0.8563     1.3496     3.2108     5.6052     6.0487     5.3447 
   H  79    6.1907     6.9316     2.8840     6.5583     6.1940     5.3840 
   H  80    6.6300     7.3328     2.9682     7.4059     7.0621     6.2445 
   H  81    5.9178     6.5908     2.1283     7.2451     7.0014     6.1491 
   H  82    6.2171     6.9037     6.5411     1.7935     0.9255     1.1433 
   H  83    6.9349     7.6481     6.8447     2.6623     1.7870     1.9344 
   H  84    6.5002     7.2479     6.0524     2.8936     2.0929     1.8424 
   H  85    4.4282     4.5980     7.4996     3.0178     3.8935     4.0284 
   H  86    5.0938     5.3454     7.8547     2.5498     3.3924     3.7018 
   H  87    4.6156     4.9801     7.0834     1.7871     2.6595     2.8675 
   H  88    6.8634     7.6289     3.7961     6.5382     6.0594     5.3154 
   H  89    6.1995     6.9911     4.8319     4.0011     3.3787     2.7675 
   H  90    8.3554     9.1357     5.4147     7.2389     6.6071     6.0018 
   H  91    7.8191     8.6102     6.1851     5.0658     4.2840     3.9276 
   H  92   10.2622    11.0579     7.7083     8.0317     7.2429     6.8841 
   H  93   10.2510    11.0402     7.4138     8.4593     7.7108     7.2699 
   H  94    9.3746    10.1635     6.5776     7.7280     7.0112     6.5189 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 
   H  75    1.2400     0.8768     0.0000 
   H  76    3.3491     4.1340     3.8671     0.0000 
   H  77    2.5718     3.4019     3.2671     0.8768     0.0000 
   H  78    2.2375     2.9545     2.6297     1.2400     0.8768     0.0000 
   H  79    7.8142     8.3643     7.7266     4.9445     5.7922     5.6498 
   H  80    8.2242     8.8343     8.2515     5.1565     6.0287     6.0089 
   H  81    7.4831     8.1303     7.5928     4.3356     5.2116     5.2514 
   H  82    7.4131     7.3440     6.4674     6.9128     7.2438     6.4630 
   H  83    8.1983     8.1681     7.2915     7.4546     7.8568     7.1127 
   H  84    7.8675     7.9276     7.0584     6.8156     7.2834     6.5866 
   H  85    4.4952     3.9049     3.2558     6.3407     6.0457     5.2074 
   H  86    5.3129     4.7597     4.0740     6.8991     6.6867     5.8265 
   H  87    5.0897     4.6629     3.8822     6.2798     6.1548     5.2808 
   H  88    8.4972     8.9900     8.3020     5.7825     6.6095     6.3918 
   H  89    7.7338     7.9713     7.1467     6.0165     6.6330     6.0745 
   H  90    9.9875    10.4257     9.6941     7.3868     8.2022     7.9393 
   H  91    9.3465     9.5611     8.7251     7.5713     8.2211     7.6860 
   H  92   11.8652    12.1944    11.3989     9.5575    10.3298     9.9613 
   H  93   11.8742    12.2616    11.4954     9.3747    10.1803     9.8817 
   H  94   10.9984    11.3907    10.6290     8.5109     9.3115     9.0060 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81    1.2400     0.8768     0.0000 
   H  82    5.7541     6.6308     6.6784     0.0000 
   H  83    5.6765     6.5459     6.7084     0.8768     0.0000 
   H  84    4.7998     5.6696     5.8365     1.2399     0.8768     0.0000 
   H  85    8.5264     9.2711     8.8600     4.8102     5.6801     5.8465 
   H  86    8.5935     9.3798     9.0438     4.3171     5.1621     5.4428 
   H  87    7.7246     8.5171     8.1992     3.5804     4.4464     4.6511 
   H  88    0.9472     1.5049     2.1408     5.4969     5.2808     4.4191 
   H  89    3.2055     4.0677     4.2969     2.7162     2.4871     1.6167 
   H  90    2.5427     2.8399     3.6352     5.8747     5.4240     4.6602 
   H  91    3.9803     4.7272     5.2052     3.4168     2.7782     2.1915 
   H  92    4.8844     5.2207     6.0147     6.3587     5.6466     5.1506 
   H  93    4.5364     4.7397     5.5776     6.8598     6.2091     5.6267 
   H  94    3.7147     3.9950     4.8055     6.1916     5.6007     4.9517 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.8768     0.0000 
   H  87    1.2400     0.8768     0.0000 
   H  88    8.7761     8.7496     7.8730     0.0000 
   H  89    6.6650     6.4410     5.5830     2.8059     0.0000 
   H  90    9.7902     9.6399     8.7709     1.6201     3.2400     0.0000 
   H  91    7.9529     7.6064     6.7907     3.2400     1.6200     2.8059 
   H  92   10.8994    10.5714     9.7508     3.9391     4.3170     2.3825 
   H  93   11.2397    10.9717    10.1301     3.6200     4.5801     2.0000 
   H  94   10.4510    10.2154     9.3640     2.7824     3.7869     1.1752 

              H  91      H  92      H  93      H  94
              --------------------------------------------
   H  91    0.0000 
   H  92    2.9660     0.0000 
   H  93    3.4458     0.8768     0.0000 
   H  94    2.8250     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4574311673
   O   2   -0.3789906341
   O   3   -0.3791449366
   O   4   -0.3852785580
   O   5   -0.3767781474
   O   6   -0.3823712761
   O   7   -0.2916490432
   O   8   -0.2511462940
   O   9   -0.4951106683
   N  10   -0.2979312543
   C  11    0.0220305225
   C  12   -0.0213098518
   C  13    0.0043239396
   C  14    0.0278650453
   C  15    0.0420161645
   C  16    0.0156056122
   C  17    0.1263408562
   C  18    0.0703017565
   C  19    0.0127300065
   C  20    0.0660110601
   C  21    0.1026000053
   C  22   -0.0169804074
   C  23    0.0599911359
   C  24    0.0169305369
   C  25    0.0072942791
   C  26    0.0912640192
   C  27   -0.0413873695
   C  28   -0.0253935118
   C  29    0.0544467691
   C  30   -0.0036147181
   C  31    0.1694299156
   C  32    0.3044870420
   C  33    0.0368264491
   C  34   -0.0523488503
   C  35    0.0180096043
   C  36    0.0368238768
   C  37    0.0369268763
   C  38    0.0332507773
   C  39    0.0364646971
   C  40   -0.0478019241
   C  41   -0.0478019241
   C  42   -0.0192933363
   C  43   -0.0192933363
   C  44    0.1201339532
   C  45    0.0787861628
   H  46    0.0312558430
   H  47    0.0339125886
   H  48    0.0473762193
   H  49    0.0380287601
   H  50    0.0350108933
   H  51    0.0603385258
   H  52    0.0601880573
   H  53    0.0296851121
   H  54    0.0296851121
   H  55    0.0414007936
   H  56    0.0329930401
   H  57    0.0329930401
   H  58    0.0432851173
   H  59    0.0432851173
   H  60    0.0625916249
   H  61    0.0272616598
   H  62    0.0272616598
   H  63    0.0290476243
   H  64    0.0290476243
   H  65    0.0565573374
   H  66    0.0565573374
   H  67    0.0423890443
   H  68    0.0423890443
   H  69    0.2102984731
   H  70    0.0523616049
   H  71    0.0523616049
   H  72    0.0523616049
   H  73    0.0242003525
   H  74    0.0242003525
   H  75    0.0242003525
   H  76    0.0523615955
   H  77    0.0523615955
   H  78    0.0523615955
   H  79    0.0523629256
   H  80    0.0523629256
   H  81    0.0523629256
   H  82    0.0341586890
   H  83    0.0341586890
   H  84    0.0341586890
   H  85    0.0523490813
   H  86    0.0523490813
   H  87    0.0523490813
   H  88    0.0625628071
   H  89    0.0625628071
   H  90    0.0654193418
   H  91    0.0654193418
   H  92    0.0659931506
   H  93    0.0659931506
   H  94    0.0659931506


BOND ANGLES
  17    1   32   C3   O3   C2    120.001
  18    2   33   C3   O3   C3    120.004
  20    3   36   C3   O3   C3    119.998
  21    4   69   C3   O3   HO    120.001
  26    5   37   C3   O3   C3    119.996
  29    6   39   C3   O3   C3    120.001
  44    9   45  Car   O3   C3    119.998
  14   10   25   C3   N3   C3    107.023
  14   10   30   C3   N3   C3    126.488
  25   10   30   C3   N3   C3    126.489
  12   11   13   C3   C3   C3    128.575
  12   11   14   C3   C3   C3    147.464
  12   11   20   C3   C3   C3    111.423
  13   11   14   C3   C3   C3     83.961
  13   11   20   C3   C3   C3    120.002
  14   11   20   C3   C3   C3     36.041
  11   12   16   C3   C3   C3    128.566
  11   12   22   C3   C3   C3    123.436
  11   12   46   C3   C3   HC     61.714
  16   12   22   C3   C3   C3    107.998
  16   12   46   C3   C3   HC    169.721
  22   12   46   C3   C3   HC     61.723
  11   13   18   C3   C3   C3    128.575
  11   13   19   C3   C3   C3    120.002
  11   13   47   C3   C3   HC    175.716
  18   13   19   C3   C3   C3    111.423
  18   13   47   C3   C3   HC     55.709
  19   13   47   C3   C3   HC     55.714
  10   14   11   N3   C3   C3    169.016
  10   14   15   N3   C3   C3    139.268
  10   14   48   N3   C3   HC     95.492
  11   14   15   C3   C3   C3     29.748
  11   14   48   C3   C3   HC     95.492
  15   14   48   C3   C3   HC    125.240
  14   15   17   C3   C3   C3     92.005
  14   15   18   C3   C3   C3     36.568
  14   15   49   C3   C3   HC    152.275
  17   15   18   C3   C3   C3    128.573
  17   15   49   C3   C3   HC    115.720
  18   15   49   C3   C3   HC    115.707
  12   16   17   C3   C3   C3    128.570
  12   16   23   C3   C3   C3    107.993
  12   16   50   C3   C3   HC    169.710
  17   16   23   C3   C3   C3    123.437
  17   16   50   C3   C3   HC     61.719
  23   16   50   C3   C3   HC     61.718
   1   17   15   O3   C3   C3     69.215
   1   17   16   O3   C3   C3    162.211
   1   17   24   O3   C3   C3     69.217
  15   17   16   C3   C3   C3    128.574
  15   17   24   C3   C3   C3    138.432
  16   17   24   C3   C3   C3     92.994
   2   18   13   O3   C3   C3    115.719
   2   18   15   O3   C3   C3    115.715
   2   18   51   O3   C3   HC     57.860
  13   18   15   C3   C3   C3    128.566
  13   18   51   C3   C3   HC     57.859
  15   18   51   C3   C3   HC    173.576
  13   19   25   C3   C3   C3    142.647
  13   19   27   C3   C3   C3    119.999
  13   19   29   C3   C3   C3    120.002
  25   19   27   C3   C3   C3     22.648
  25   19   29   C3   C3   C3     97.351
  27   19   29   C3   C3   C3    119.999
   3   20   11   O3   C3   C3    120.002
   3   20   28   O3   C3   C3    119.999
   3   20   52   O3   C3   HC     59.999
  11   20   28   C3   C3   C3    119.999
  11   20   52   C3   C3   HC     60.003
  28   20   52   C3   C3   HC    179.974
   4   21   22   O3   C3   C3    111.748
   4   21   23   O3   C3   C3    140.254
   4   21   26   O3   C3   C3    111.739
  22   21   23   C3   C3   C3    107.999
  22   21   26   C3   C3   C3    136.513
  23   21   26   C3   C3   C3     28.515
  12   22   21   C3   C3   C3    108.007
  12   22   53   C3   C3   HC    167.993
  12   22   54   C3   C3   HC     83.999
  21   22   53   C3   C3   HC     84.001
  21   22   54   C3   C3   HC    167.994
  53   22   54   HC   C3   HC     83.993
  16   23   21   C3   C3   C3    108.004
  16   23   31   C3   C3   C2    105.995
  16   23   55   C3   C3   HC    178.988
  21   23   31   C3   C3   C2    146.000
  21   23   55   C3   C3   HC     73.007
  31   23   55   C2   C3   HC     72.993
  17   24   26   C3   C3   C3    112.718
  17   24   56   C3   C3   HC     82.419
  17   24   57   C3   C3   HC    164.845
  26   24   56   C3   C3   HC    164.863
  26   24   57   C3   C3   HC     82.437
  56   24   57   HC   C3   HC     82.426
  10   25   19   N3   C3   C3     97.351
  10   25   58   N3   C3   HC     87.551
  10   25   59   N3   C3   HC    175.096
  19   25   58   C3   C3   HC    175.099
  19   25   59   C3   C3   HC     87.553
  58   25   59   HC   C3   HC     87.545
   5   26   21   O3   C3   C3     64.829
   5   26   24   O3   C3   C3    175.170
   5   26   60   O3   C3   HC     92.416
  21   26   24   C3   C3   C3    110.341
  21   26   60   C3   C3   HC    157.245
  24   26   60   C3   C3   HC     92.414
  19   27   28   C3   C3   C3    119.999
  19   27   61   C3   C3   HC    159.997
  19   27   62   C3   C3   HC     79.994
  28   27   61   C3   C3   HC     80.004
  28   27   62   C3   C3   HC    160.007
  61   27   62   HC   C3   HC     80.003
  20   28   27   C3   C3   C3    119.999
  20   28   63   C3   C3   HC     79.997
  20   28   64   C3   C3   HC    159.997
  27   28   63   C3   C3   HC    160.004
  27   28   64   C3   C3   HC     80.004
  63   28   64   HC   C3   HC     80.000
   6   29   19   O3   C3   C3    120.001
   6   29   65   O3   C3   HC     79.995
   6   29   66   O3   C3   HC    159.993
  19   29   65   C3   C3   HC    160.004
  19   29   66   C3   C3   HC     80.006
  65   29   66   HC   C3   HC     79.998
  10   30   34   N3   C3   C3    120.001
  10   30   67   N3   C3   HC     80.006
  10   30   68   N3   C3   HC    160.003
  34   30   67   C3   C3   HC    159.993
  34   30   68   C3   C3   HC     79.996
  67   30   68   HC   C3   HC     79.997
   7   31   23   O2   C2   C3    120.002
   7   31   35   O2   C2  Car     59.998
  23   31   35   C3   C2  Car    179.974
   1   32    8   O3   C2   O2    119.995
   1   32   38   O3   C2   C3    120.005
   8   32   38   O2   C2   C3    120.000
   2   33   70   O3   C3   HC     90.011
   2   33   71   O3   C3   HC    179.974
   2   33   72   O3   C3   HC     90.003
  70   33   71   HC   C3   HC     90.000
  70   33   72   HC   C3   HC    179.974
  71   33   72   HC   C3   HC     89.987
  30   34   73   C3   C3   HC     90.000
  30   34   74   C3   C3   HC    179.974
  30   34   75   C3   C3   HC     90.004
  73   34   74   HC   C3   HC     90.008
  73   34   75   HC   C3   HC    179.974
  74   34   75   HC   C3   HC     89.988
  31   35   40   C2  Car  Car    120.002
  31   35   41   C2  Car  Car    119.997
  40   35   41  Car  Car  Car    120.001
   3   36   76   O3   C3   HC     90.001
   3   36   77   O3   C3   HC    179.974
   3   36   78   O3   C3   HC     90.004
  76   36   77   HC   C3   HC     89.995
  76   36   78   HC   C3   HC    179.974
  77   36   78   HC   C3   HC     90.000
   5   37   79   O3   C3   HC     90.004
   5   37   80   O3   C3   HC    179.974
   5   37   81   O3   C3   HC     90.001
  79   37   80   HC   C3   HC     90.000
  79   37   81   HC   C3   HC    179.974
  80   37   81   HC   C3   HC     89.995
  32   38   82   C2   C3   HC     90.000
  32   38   83   C2   C3   HC    179.974
  32   38   84   C2   C3   HC     89.993
  82   38   83   HC   C3   HC     90.007
  82   38   84   HC   C3   HC    179.974
  83   38   84   HC   C3   HC     90.000
   6   39   85   O3   C3   HC     90.000
   6   39   86   O3   C3   HC    179.974
   6   39   87   O3   C3   HC     90.000
  85   39   86   HC   C3   HC     90.000
  85   39   87   HC   C3   HC    179.974
  86   39   87   HC   C3   HC     90.000
  35   40   42  Car  Car  Car    120.002
  35   40   88  Car  Car   HC    119.996
  42   40   88  Car  Car   HC    120.002
  35   41   43  Car  Car  Car    119.997
  35   41   89  Car  Car   HC    120.003
  43   41   89  Car  Car   HC    120.000
  40   42   44  Car  Car  Car    119.997
  40   42   90  Car  Car   HC    120.000
  44   42   90  Car  Car   HC    120.003
  41   43   44  Car  Car  Car    120.002
  41   43   91  Car  Car   HC    119.993
  44   43   91  Car  Car   HC    120.005
   9   44   42   O3  Car  Car    119.997
   9   44   43   O3  Car  Car    120.002
  42   44   43  Car  Car  Car    120.001
   9   45   92   O3   C3   HC     89.998
   9   45   93   O3   C3   HC    179.974
   9   45   94   O3   C3   HC     90.002
  92   45   93   HC   C3   HC     90.000
  92   45   94   HC   C3   HC    179.974
  93   45   94   HC   C3   HC     90.000


TORSION ANGLES
  32    1   17   15      0.026
  32    1   17   16    179.974
  32    1   17   24    179.974
  17    1   32    8      0.026
  17    1   32   38    179.974
  33    2   18   13    179.974
  33    2   18   15      0.026
  33    2   18   51    179.974
  18    2   33   70    179.974
  18    2   33   71      0.026
  18    2   33   72      0.026
  36    3   20   11    179.974
  36    3   20   28      0.026
  36    3   20   52    179.974
  20    3   36   76    179.974
  20    3   36   77    179.974
  20    3   36   78      0.026
  69    4   21   22      0.026
  69    4   21   23    179.974
  69    4   21   26    179.974
  37    5   26   21    179.974
  37    5   26   24    179.974
  37    5   26   60      0.026
  26    5   37   79      0.026
  26    5   37   80    179.974
  26    5   37   81    179.974
  39    6   29   19    179.974
  39    6   29   65      0.026
  39    6   29   66      0.026
  29    6   39   85    179.974
  29    6   39   86    180.000
  29    6   39   87      0.026
  45    9   44   42      0.026
  45    9   44   43    179.974
  44    9   45   92    179.974
  44    9   45   93    179.974
  44    9   45   94      0.026
  25   10   14   11      0.026
  25   10   14   15      0.026
  25   10   14   48    179.974
  30   10   14   11    179.974
  30   10   14   15    179.974
  30   10   14   48      0.026
  14   10   25   19      0.026
  14   10   25   58    179.974
  14   10   25   59    179.974
  30   10   25   19    179.974
  30   10   25   58      0.026
  30   10   25   59      0.026
  14   10   30   34    179.974
  14   10   30   67      0.026
  14   10   30   68      0.026
  25   10   30   34      0.026
  25   10   30   67    179.974
  25   10   30   68    179.974
  13   11   12   16      0.026
  13   11   12   22    179.974
  13   11   12   46    179.974
  14   11   12   16    179.974
  14   11   12   22      0.026
  14   11   12   46      0.026
  20   11   12   16    179.974
  20   11   12   22      0.026
  20   11   12   46      0.026
  12   11   13   18      0.026
  12   11   13   19    179.974
  12   11   13   47    179.974
  14   11   13   18    179.974
  14   11   13   19      0.026
  14   11   13   47      0.026
  20   11   13   18    179.974
  20   11   13   19      0.026
  20   11   13   47      0.026
  12   11   14   10    179.974
  12   11   14   15    179.974
  12   11   14   48      0.026
  13   11   14   10      0.026
  13   11   14   15      0.026
  13   11   14   48    179.974
  20   11   14   10    179.974
  20   11   14   15    179.974
  20   11   14   48      0.026
  12   11   20    3      0.026
  12   11   20   28    179.974
  12   11   20   52      0.026
  13   11   20    3    179.974
  13   11   20   28      0.026
  13   11   20   52    179.974
  14   11   20    3    179.974
  14   11   20   28      0.026
  14   11   20   52    179.974
  11   12   16   17      0.026
  11   12   16   23    179.974
  11   12   16   50    179.974
  22   12   16   17    179.974
  22   12   16   23      0.026
  22   12   16   50      0.026
  46   12   16   17    179.974
  46   12   16   23      0.026
  46   12   16   50      0.026
  11   12   22   21    179.974
  11   12   22   53      0.026
  11   12   22   54      0.026
  16   12   22   21      0.026
  16   12   22   53    179.974
  16   12   22   54    179.974
  46   12   22   21    179.974
  46   12   22   53      0.026
  46   12   22   54      0.026
  11   13   18    2    179.974
  11   13   18   15      0.026
  11   13   18   51    179.974
  19   13   18    2      0.026
  19   13   18   15    179.974
  19   13   18   51      0.026
  47   13   18    2      0.026
  47   13   18   15    179.974
  47   13   18   51      0.026
  11   13   19   25      0.026
  11   13   19   27      0.026
  11   13   19   29    179.974
  18   13   19   25    179.974
  18   13   19   27    179.974
  18   13   19   29      0.026
  47   13   19   25    179.974
  47   13   19   27    179.974
  47   13   19   29      0.026
  10   14   15   17    179.974
  10   14   15   18      0.026
  10   14   15   49      0.026
  11   14   15   17      0.026
  11   14   15   18    179.974
  11   14   15   49    179.974
  48   14   15   17      0.026
  48   14   15   18    179.974
  48   14   15   49    179.974
  14   15   17    1    179.974
  14   15   17   16      0.026
  14   15   17   24    179.974
  18   15   17    1    179.974
  18   15   17   16      0.026
  18   15   17   24    179.974
  49   15   17    1      0.026
  49   15   17   16    179.974
  49   15   17   24      0.026
  14   15   18    2    179.974
  14   15   18   13      0.026
  14   15   18   51    179.974
  17   15   18    2    179.974
  17   15   18   13      0.026
  17   15   18   51    179.974
  49   15   18    2      0.026
  49   15   18   13    179.974
  49   15   18   51      0.026
  12   16   17    1    179.974
  12   16   17   15      0.026
  12   16   17   24    179.974
  23   16   17    1      0.026
  23   16   17   15    179.974
  23   16   17   24      0.026
  50   16   17    1      0.026
  50   16   17   15    179.974
  50   16   17   24      0.026
  12   16   23   21      0.026
  12   16   23   31    179.974
  12   16   23   55    179.974
  17   16   23   21    179.974
  17   16   23   31      0.026
  17   16   23   55      0.026
  50   16   23   21    179.974
  50   16   23   31      0.026
  50   16   23   55      0.026
   1   17   24   26    179.974
   1   17   24   56      0.026
   1   17   24   57      0.026
  15   17   24   26    179.974
  15   17   24   56      0.026
  15   17   24   57      0.026
  16   17   24   26      0.026
  16   17   24   56    179.974
  16   17   24   57    179.974
  13   19   25   10      0.026
  13   19   25   58    179.974
  13   19   25   59    179.974
  27   19   25   10      0.026
  27   19   25   58    179.974
  27   19   25   59    179.974
  29   19   25   10    179.974
  29   19   25   58      0.026
  29   19   25   59      0.026
  13   19   27   28      0.026
  13   19   27   61    179.974
  13   19   27   62    179.974
  25   19   27   28    179.974
  25   19   27   61      0.026
  25   19   27   62      0.026
  29   19   27   28    179.974
  29   19   27   61      0.026
  29   19   27   62      0.026
  13   19   29    6    179.974
  13   19   29   65      0.026
  13   19   29   66      0.026
  25   19   29    6      0.026
  25   19   29   65    179.974
  25   19   29   66    179.974
  27   19   29    6      0.026
  27   19   29   65    179.974
  27   19   29   66    179.974
   3   20   28   27    179.974
   3   20   28   63      0.026
   3   20   28   64      0.026
  11   20   28   27      0.026
  11   20   28   63    179.974
  11   20   28   64    179.974
  52   20   28   27    179.974
  52   20   28   63      0.026
  52   20   28   64      0.026
   4   21   22   12    179.974
   4   21   22   53      0.026
   4   21   22   54      0.026
  23   21   22   12      0.026
  23   21   22   53    179.974
  23   21   22   54    179.974
  26   21   22   12      0.026
  26   21   22   53    179.974
  26   21   22   54    179.974
   4   21   23   16    179.974
   4   21   23   31      0.026
   4   21   23   55      0.026
  22   21   23   16      0.026
  22   21   23   31    179.974
  22   21   23   55    179.974
  26   21   23   16    179.974
  26   21   23   31      0.026
  26   21   23   55      0.026
   4   21   26    5      0.026
   4   21   26   24    179.974
   4   21   26   60      0.026
  22   21   26    5    179.974
  22   21   26   24      0.026
  22   21   26   60    179.974
  23   21   26    5    179.974
  23   21   26   24      0.026
  23   21   26   60    179.974
  16   23   31    7    179.974
  16   23   31   35      0.026
  21   23   31    7      0.026
  21   23   31   35    179.974
  55   23   31    7      0.026
  55   23   31   35    179.974
  17   24   26    5      0.026
  17   24   26   21      0.026
  17   24   26   60    179.974
  56   24   26    5    179.974
  56   24   26   21    179.974
  56   24   26   60      0.026
  57   24   26    5    179.974
  57   24   26   21    179.974
  57   24   26   60      0.026
  19   27   28   20      0.026
  19   27   28   63    179.974
  19   27   28   64    179.974
  61   27   28   20    179.974
  61   27   28   63      0.026
  61   27   28   64      0.026
  62   27   28   20    179.974
  62   27   28   63      0.026
  62   27   28   64      0.026
  10   30   34   73    179.974
  10   30   34   74      0.026
  10   30   34   75      0.026
  67   30   34   73      0.026
  67   30   34   74    179.974
  67   30   34   75    179.974
  68   30   34   73      0.026
  68   30   34   74    179.974
  68   30   34   75    179.974
   7   31   35   40      0.026
   7   31   35   41    179.974
  23   31   35   40    179.974
  23   31   35   41      0.026
   1   32   38   82    179.974
   1   32   38   83      0.026
   1   32   38   84      0.026
   8   32   38   82      0.026
   8   32   38   83    179.974
   8   32   38   84    179.974
  31   35   40   42    179.974
  31   35   40   88      0.026
  41   35   40   42      0.026
  41   35   40   88    179.974
  31   35   41   43    179.974
  31   35   41   89      0.026
  40   35   41   43      0.026
  40   35   41   89    179.974
  35   40   42   44      0.026
  35   40   42   90    179.974
  88   40   42   44    179.974
  88   40   42   90      0.026
  35   41   43   44      0.026
  35   41   43   91    179.974
  89   41   43   44    179.974
  89   41   43   91      0.026
  40   42   44    9    179.974
  40   42   44   43      0.026
  90   42   44    9      0.026
  90   42   44   43    179.974
  41   43   44    9    179.974
  41   43   44   42      0.026
  91   43   44    9      0.026
  91   43   44   42    179.974


CHIRAL ATOMS
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974
  91   43   44   42    179.974