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5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxy-phenyl]-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4-one
5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxy-phenyl]-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4-one ID: AN-6565
CAS:862189-95-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(N1CCN(CC1)CCO)c1cc(c2[nH]c3c(CCC)cn(c3c(=O)n2)CC)c(OCCC)cc1	12001014
FORMULA: C26H37N5O5S
MASS: 531.6675
EXACT MASS: 531.2515403
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    5.5678     5.5017     5.8080     0.0000 
   O   5    4.0000     4.1231     4.1231     9.5394     0.0000 
   O   6    5.0000     5.8873     4.1641     9.5394     4.5826     0.0000 
   N   7    1.0000     1.4142     1.4142     4.5826     5.0000     5.5677 
   N   8    3.0000     3.1623     3.1623     2.6458     7.0000     7.0000 
   N   9    6.2794     6.9881     5.6594    11.3599     4.2537     2.1710 
   N  10    4.3589     4.8439     4.0664     9.8489     1.7320     3.0000 
   N  11    3.6055     4.3813     2.9671     8.7178     3.0000     1.7320 
   C  12    1.7321     1.5060     2.3942     4.0000     5.5678     6.5575 
   C  13    1.7320     2.3941     1.5060     4.3590     5.5677     5.2915 
   C  14    2.6458     2.5036     3.1196     3.0000     6.5575     7.2111 
   C  15    2.6458     3.1196     2.5036     3.4641     6.5575     6.0828 
   C  16    4.0000     4.1231     4.1231     1.7321     8.0000     7.8102 
   C  17    1.0000     1.4142     1.4142     6.5575     3.0000     4.5826 
   C  18    4.5826     4.5020     4.8715     1.0001     8.5440     8.7177 
   C  19    1.7320     2.3941     1.5059     7.2111     2.6458     3.6056 
   C  20    2.6458     3.1196     2.5036     8.1854     1.7320     3.4641 
   C  21    5.1961     5.7616     4.7753    10.5830     2.6457     2.6457 
   C  22    6.1500     6.6661     5.7626    11.5705     3.1698     3.3393 
   C  23    1.7320     1.5060     2.3941     7.0000     2.6458     5.2915 
   C  24    5.2915     5.9940     4.6980    10.4403     3.4641     1.7320 
   C  25    3.4641     4.0576     3.0880     8.8882     2.0000     2.6457 
   C  26    6.5740     6.9639     6.3197    12.0955     3.0803     4.3138 
   C  27    3.0000     3.1623     3.1623     8.5441     1.0000     4.3589 
   C  28    6.7446     7.3540     6.2367    12.0162     4.1097     3.1210 
   C  29    2.6457     2.5036     3.1196     8.0000     1.7321     5.1962 
   C  30    6.8358     7.6215     6.1130    11.6520     5.2001     2.1370 
   C  31    4.5826     5.3785     3.8822     9.5394     3.6055     1.0000 
   C  32    7.5738     7.9538     7.3118    13.0935     4.0038     5.0311 
   C  33    7.8285     8.6012     7.1128    12.6361     5.9704     3.1016 
   C  34    8.1092     8.3859     7.9495    13.6700     4.2979     5.9808 
   C  35    4.5826     4.5020     4.8715    10.0000     1.0000     5.5678 
   C  36    5.5677     5.5016     5.8079    11.0000     1.7320     6.0000 
   C  37    6.2450     6.0445     6.5927    11.5326     2.6457     7.0000 
   H  38    1.4155     0.9207     2.2715     4.5875     5.0342     6.3974 
   H  39    2.1829     1.6768     2.9526     3.9399     5.7988     7.1127 
   H  40    2.1829     2.9526     1.6769     4.5430     5.7988     5.0015 
   H  41    1.4155     2.2715     0.9207     4.9779     5.0342     4.7175 
   H  42    2.8113     2.4393     3.4433     3.1671     6.5606     7.5929 
   H  43    3.2657     3.0836     3.7177     2.4267     7.1642     7.7727 
   H  44    3.2657     3.7177     3.0837     3.1022     7.1642     6.4607 
   H  45    2.8114     3.4434     2.4394     3.8918     6.5607     5.6637 
   H  46    4.5875     4.7402     4.6499     1.4157     8.5852     8.1927 
   H  47    3.9400     4.2124     3.9118     2.1829     7.9160     7.3957 
   H  48    4.0630     3.9181     4.4345     1.5968     7.9904     8.3923 
   H  49    4.8385     4.6323     5.2311     1.0813     8.7334     9.1781 
   H  50    1.8396     2.6814     1.2563     7.0643     3.1408     3.2069 
   H  51    1.8397     1.2564     2.6815     6.7116     3.1408     5.8808 
   H  52    6.7002     7.0055     6.5351    12.2573     2.9710     4.8538 
   H  53    5.9916     6.3571     5.7780    11.5305     2.4644     4.1283 
   H  54    4.4726     4.8368     4.3144    10.0242     1.2346     3.6200 
   H  55    7.3630     7.9640     6.8558    12.6316     4.6173     3.6188 
   H  56    3.1407     2.8387     3.6973     8.3273     1.8397     5.7415 
   H  57    6.2916     7.1050     5.5396    11.0407     4.9497     1.5173 
   H  58    7.0457     7.8774     6.2634    11.6616     5.7075     2.1356 
   H  59    7.4995     7.9521     7.1588    12.9636     4.1528     4.5732 
   H  60    8.1618     8.5604     7.8708    13.6646     4.6238     5.3676 
   H  61    5.9770     5.8240     6.2873     0.6200     9.9098    10.0957 
   H  62    7.9219     8.7393     7.1512    12.5455     6.3583     3.0274 
   H  63    8.4449     9.2109     7.7327    13.2475     6.4795     3.7092 
   H  64    7.7836     8.5063     7.1283    12.7564     5.6241     3.2931 
   H  65    8.6220     8.9346     8.4174    14.1705     4.8723     6.1874 
   H  66    8.4834     8.7009     8.3805    14.0512     4.5815     6.5771 
   H  67    7.6124     7.8479     7.5037    13.1796     3.7380     5.8331 
   H  68    4.8384     4.6322     5.2310    10.1261     1.5967     6.1774 
   H  69    4.0630     3.9181     4.4344     9.4198     1.0812     5.5908 
   H  70    5.3984     5.4435     5.5366    10.9095     1.4156     5.4216 
   H  71    6.1177     6.0925     6.3035    11.5846     2.1829     6.1381 
   H  72    6.6898     6.5505     6.9712    12.0498     2.9083     7.0274 
   H  73    6.7055     6.4363     7.1065    11.8931     3.2380     7.6200 
   H  74    5.8322     5.5616     6.2529    11.0260     2.5121     7.0274 

              N   7      N   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.0000     0.0000 
   N   9    7.0544     8.7427     0.0000 
   N  10    5.2915     7.2111     2.5576     0.0000 
   N  11    4.3589     6.0828     2.6956     1.7320     0.0000 
   C  12    1.0001     1.7320     7.9819     6.0828     5.2915     0.0000 
   C  13    1.0000     1.7321     7.0111     5.5677     4.3589     1.7321 
   C  14    1.7321     1.0000     8.7775     7.0000     6.0828     1.0000 
   C  15    1.7321     1.0000     7.9051     6.5575     5.2915     2.0000 
   C  16    3.0000     1.0000     9.6316     8.1853     7.0000     2.6457 
   C  17    2.0000     4.0000     5.5765     3.4641     3.0000     2.6458 
   C  18    3.6055     1.7320    10.4743     8.8881     7.8102     2.9999 
   C  19    2.6457     4.5826     4.5993     2.6458     2.0000     3.4641 
   C  20    3.6055     5.5678     3.9773     1.7320     1.7320     4.3590 
   C  21    6.0827     7.9372     1.6117     1.0000     2.0000     6.9282 
   C  22    7.0544     8.9249     1.6094     1.8228     2.9792     7.8804 
   C  23    2.6457     4.5826     5.9755     3.6055     3.6056     3.0000 
   C  24    6.0827     7.8102     0.9941     1.7320     1.7320     7.0000 
   C  25    4.3589     6.2450     2.9792     1.0000     1.0000     5.1962 
   C  26    7.5265     9.4612     2.5788     2.2533     3.7443     8.2808 
   C  27    4.0000     6.0000     4.5198     2.0000     2.6457     4.5826 
   C  28    7.5920     9.3776     0.9940     2.5962     3.3000     8.4729 
   C  29    3.6055     5.5677     5.5111     3.0000     3.4641     4.0000 
   C  30    7.5265     9.0826     1.0001     3.4783     3.2418     8.4901 
   C  31    5.2915     6.9282     1.8228     2.0000     1.0000     6.2450 
   C  32    8.5262    10.4577     3.0518     3.2470     4.6690     9.2794 
   C  33    8.5262    10.0756     1.7320     4.2883     4.2280     9.4884 
   C  34    9.0874    11.0556     4.0464     3.9113     5.4721     9.7765 
   C  35    5.5677     7.5499     5.0699     2.6457     4.0000     6.0000 
   C  36    6.5574     8.5440     5.1351     3.0000     4.5826     7.0000 
   C  37    7.2111     9.1651     6.0810     4.0000     5.5678     7.5499 
   H  38    1.0812     2.3451     7.6848     5.6637     5.0192     0.6200 
   H  39    1.5968     2.0295     8.4622     6.4607     5.7858     0.6199 
   H  40    1.5967     2.0295     6.8408     5.6135     4.2580     2.3451 
   H  41    1.0812     2.3451     6.3985     4.9607     3.7402     2.0295 
   H  42    2.0295     1.5967     9.0594     7.1524     6.3669     1.0812 
   H  43    2.3452     1.0812     9.3770     7.6197     6.6843     1.5968 
   H  44    2.3452     1.0813     8.3554     7.1128     5.7859     2.5069 
   H  45    2.0296     1.5968     7.5669     6.3974     5.0192     2.5069 
   H  46    3.5889     1.5967    10.0732     8.7161     7.4737     3.2657 
   H  47    2.9562     1.0813     9.2821     7.9716     6.6942     2.8114 
   H  48    3.1102     1.4156    10.0779     8.4013     7.3957     2.4266 
   H  49    3.8982     2.1829    10.8747     9.1863     8.1928     3.1671 
   H  50    2.6008     4.4186     4.4632     2.8292     1.7733     3.5191 
   H  51    2.6008     4.4187     6.5951     4.2100     4.2100     2.7431 
   H  52    7.6752     9.6406     3.1928     2.5121     4.1324     8.3771 
   H  53    6.9538     8.9033     2.6646     1.7284     3.3360     7.6894 
   H  54    5.4428     7.4070     3.0271     0.6200     2.2901     6.1648 
   H  55    8.2120     9.9943     1.4478     3.1774     3.9140     9.0919 
   H  56    4.0600     5.9770     5.9038     3.3533     4.0131     4.3433 
   H  57    6.9538     8.4793     1.0813     3.2183     2.7283     7.9254 
   H  58    7.6752     9.1347     1.5968     3.9762     3.5109     8.6560 
   H  59    8.4256    10.3194     2.5145     3.1407     4.3928     9.2227 
   H  60    9.1062    11.0246     3.2859     3.8166     5.1598     9.8735 
   H  61    5.0105     3.1408    11.8817    10.2987     9.2230     4.3433 
   H  62    8.5638    10.0252     2.1114     4.6447     4.3611     9.5425 
   H  63    9.1460    10.6919     2.2900     4.8264     4.8423    10.1076 
   H  64    8.5336    10.1637     1.5200     3.9967     4.1836     9.4748 
   H  65    9.5911    11.5451     4.1487     4.3552     5.8358    10.3054 
   H  66    9.4717    11.4544     4.6642     4.3875     5.9998    10.1221 
   H  67    8.5989    10.5797     4.0378     3.5210     5.1576     9.2589 
   H  68    5.7988     7.7496     5.6780     3.2657     4.5875     6.1381 
   H  69    5.0341     7.0009     5.3321     2.8113     3.9399     5.4215 
   H  70    6.3974     8.3963     4.5152     2.4267     4.0630     6.9194 
   H  71    7.1127     9.1062     5.0572     3.1671     4.8385     7.5856 
   H  72    7.6699     9.6424     5.9259     4.0478     5.6972     8.0562 
   H  73    7.6540     9.5825     6.6754     4.6200     6.1810     7.9350 
   H  74    6.7780     8.7059     6.2937     4.0478     5.5055     7.0617 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0001     1.7320     0.0000 
   C  16    2.6458     1.7320     1.7320     0.0000 
   C  17    2.6457     3.6055     3.6056     5.0000     0.0000 
   C  18    3.4641     2.0000     2.6457     1.0000     5.5677     0.0000 
   C  19    2.9999     4.3589     4.0000     5.5677     1.0000     6.2449 
   C  20    4.0000     5.2915     5.0001     6.5575     1.7321     7.2111 
   C  21    6.2449     7.8102     7.2111     8.8881     4.3589     9.6436 
   C  22    7.2370     8.7775     8.2048     9.8791     5.2800    10.6269 
   C  23    3.4641     4.0000     4.3589     5.5677     1.0000     6.0000 
   C  24    6.0827     7.8102     7.0000     8.7177     4.5826     9.5393 
   C  25    4.5826     6.0828     5.5678     7.2111     2.6458     7.9372 
   C  26    7.8205     9.2197     8.8087    10.4377     5.6378    11.1296 
   C  27    4.5826     5.5678     5.5678     7.0000     2.0000     7.5498 
   C  28    7.6576     9.3241     8.5901    10.2999     5.9447    11.1012 
   C  29    4.3589     5.0000     5.2915     6.5574     1.7320     6.9999 
   C  30    7.3579     9.2197     8.1891     9.9204     6.2295    10.8095 
   C  31    5.1961     7.0000     6.0828     7.8102     4.0000     8.6602 
   C  32    8.8102    10.2196     9.7956    11.4322     6.6355    12.1287 
   C  33    8.3530    10.2196     9.1752    10.9054     7.2025    11.8008 
   C  34    9.4554    10.7425    10.4512    12.0435     7.1371    12.6903 
   C  35    6.2450     7.0000     7.2111     8.5440     3.6056     9.0000 
   C  36    7.2111     8.0000     8.1854     9.5394     4.5826    10.0000 
   C  37    7.9372     8.5440     8.8882    10.1489     5.2915    10.5356 
   H  38    2.0295     1.5968     2.5068     3.2657     2.1996     3.5888 
   H  39    2.3451     1.0812     2.5068     2.8113     2.9967     2.9560 
   H  40    0.6200     2.5068     1.0813     2.8113     2.9967     3.7220 
   H  41    0.6199     2.5068     1.5968     3.2656     2.1997     4.0760 
   H  42    2.5068     0.6200     2.3451     2.1829     3.6997     2.1943 
   H  43    2.5069     0.6200     2.0295     1.4155     4.2226     1.4331 
   H  44    1.5968     2.0296     0.6200     1.4156     4.2226     2.4059 
   H  45    1.0813     2.3452     0.6201     2.1829     3.6998     3.1512 
   H  46    3.1512     2.3451     2.1828     0.6200     5.5866     1.0813 
   H  47    2.4060     2.0296     1.4156     0.6200     4.9303     1.5967 
   H  48    3.1022     1.4331     2.4059     1.0813     5.0341     0.6200 
   H  49    3.8918     2.1943     3.1512     1.5968     5.7988     0.6201 
   H  50    2.7430     4.3318     3.7289     5.3762     1.4158     6.1256 
   H  51    3.5191     3.7289     4.3318     5.3763     1.4158     5.7153 
   H  52    8.0410     9.3377     9.0375    10.6281     5.7338    11.2793 
   H  53    7.2829     8.6362     8.2763     9.8856     5.0441    10.5591 
   H  54    5.8193     7.1151     6.8180     8.3955     3.5191     9.0478 
   H  55    8.2727     9.9441     9.2012    10.9137     6.5567    11.7188 
   H  56    4.8707     5.3371     5.7745     6.9530     2.2901     7.3296 
   H  57    6.7579     8.6362     7.5790     9.3096     5.7283    10.2041 
   H  58    7.4269     9.3377     8.2113     9.9352     6.5097    10.8501 
   H  59    8.6415    10.1394     9.6138    11.2800     6.5950    12.0127 
   H  60    9.3633    10.8071    10.3432    11.9938     7.2323    12.7048 
   H  61    4.8708     3.3533     4.0130     2.2901     6.9530     1.4158 
   H  62    8.3188    10.2294     9.0987    10.8206     7.3604    11.7390 
   H  63    8.9706    10.8396     9.7881    11.5174     7.8092    12.4162 
   H  64    8.4329    10.2475     9.2926    11.0245     7.0955    11.8948 
   H  65    9.9211    11.2628    10.9123    12.5276     7.6609    13.1966 
   H  66    9.8851    11.0996    10.8840    12.4478     7.4983    13.0648 
   H  67    9.0084    10.2333    10.0073    11.5725     6.6298    12.1945 
   H  68    6.5415     7.1338     7.4838     8.7334     3.8981     9.1280 
   H  69    5.7556     6.4209     6.7054     7.9904     3.1102     8.4200 
   H  70    6.9830     7.9160     7.9717     9.3958     4.3998     9.9112 
   H  71    7.7335     8.5853     8.7162    10.1038     5.1245    10.5847 
   H  72    8.3563     9.0540     9.3221    10.6324     5.7166    11.0509 
   H  73    8.4157     8.9210     9.3512    10.5567     5.7745    10.9006 
   H  74    7.5459     8.0494     8.4775     9.6809     4.9080    10.0322 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    3.4641     2.6457     0.0000 
   C  22    4.4209     3.5497     0.9941     0.0000 
   C  23    1.7320     2.0000     4.5826     5.4101     0.0000 
   C  24    3.6055     2.9999     1.0000     1.6117     5.0000     0.0000 
   C  25    1.7321     1.0000     1.7320     2.6956     3.0000     2.0000 
   C  26    4.8850     3.9282     1.7764     1.0001     5.5924     2.5819 
   C  27    1.7321     1.0000     2.9999     3.7404     1.7321     3.6055 
   C  28    5.0190     4.2473     1.6095     0.9940     6.1919     1.6095 
   C  29    2.0000     1.7321     4.0000     4.7250     1.0000     4.5826 
   C  30    5.2320     4.7383     2.5819     2.5788     6.7318     1.7764 
   C  31    3.0000     2.6457     1.7320     2.5576     4.5826     1.0000 
   C  32    5.8839     4.9281     2.6708     1.7320     6.5656     3.3251 
   C  33    6.2083     5.6685     3.3251     3.0518     7.6681     2.6708 
   C  34    6.4761     5.4879     3.5072     2.6458     6.9364     4.2573 
   C  35    3.4641     2.6457     3.4641     3.7997     3.0000     4.3589 
   C  36    4.3589     3.4641     3.6055     3.6735     4.0000     4.5826 
   C  37    5.1962     4.3589     4.5826     4.5700     4.5826     5.5678 
   H  38    3.1021     3.9317     6.5468     7.4778     2.4267     6.6941 
   H  39    3.8917     4.7288     7.3421     8.2748     3.1671     7.4737 
   H  40    3.1671     4.1528     6.2097     7.2035     3.8917     5.9494 
   H  41    2.4267     3.4240     5.6266     6.6191     3.1021     5.4657 
   H  42    4.5429     5.4243     8.0066     8.9553     3.9399     8.0791 
   H  43    4.9779     5.9115     8.4267     9.3955     4.5875     8.4140 
   H  44    4.5875     5.5867     7.7334     8.7275     4.9780     7.4737 
   H  45    3.9399     4.9303     6.9829     7.9760     4.5430     6.6941 
   H  46    6.1176     7.1128     9.3907    10.3840     6.1774     9.1780 
   H  47    5.3984     6.3975     8.6245     9.6184     5.5909     8.3923 
   H  48    5.7556     6.7054     9.1851    10.1614     5.4215     9.1277 
   H  49    6.5415     7.4838     9.9776    10.9521     6.1381     9.9248 
   H  50    0.6200     1.4158     3.5191     4.5063     2.2901     3.4849 
   H  51    2.2900     2.6200     5.1927     6.0050     0.6200     5.6199 
   H  52    5.0606     4.0734     2.2459     1.5968     5.5791     3.1295 
   H  53    4.3211     3.3488     1.4887     1.0813     4.9757     2.4293 
   H  54    2.8292     1.8396     1.4158     1.9872     3.4849     2.2901 
   H  55    5.6362     4.8521     2.2073     1.4478     6.7816     2.2073 
   H  56    2.6200     2.2901     4.3433     4.9812     1.4158     5.0104 
   H  57    4.7283     4.3110     2.4293     2.6646     6.2848     1.4887 
   H  58    5.5100     5.1081     3.1295     3.1928     7.0799     2.2459 
   H  59    5.7817     4.8660     2.4079     1.4156     6.6189     2.9123 
   H  60    6.4611     5.5169     3.1632     2.1828     7.1804     3.7087 
   H  61    7.6540     8.6142    11.0591    12.0419     7.3297    10.9510 
   H  62    6.3606     5.9054     3.7223     3.5671     7.8938     2.9528 
   H  63    6.8171     6.2561     3.8447     3.4597     8.2561     3.2563 
   H  64    6.1155     5.4918     3.0042     2.5829     7.4871     2.5131 
   H  65    6.9627     5.9857     3.8414     2.9083     7.5001     4.4939 
   H  66    6.8908     5.8938     4.0630     3.2380     7.2265     4.8488 
   H  67    6.0142     5.0175     3.2578     2.5121     6.3832     4.1015 
   H  68    3.8917     3.1512     4.0761     4.3702     3.1671     4.9779 
   H  69    3.1021     2.4059     3.7220     4.1848     2.4267     4.5429 
   H  70    4.0507     3.1022     2.9898     3.0638     3.9400     3.9716 
   H  71    4.8282     3.8917     3.6167     3.5148     4.5875     4.6148 
   H  72    5.5323     4.6402     4.5067     4.3614     5.0675     5.5055 
   H  73    5.7415     4.9340     5.1927     5.1451     5.0104     6.1810 
   H  74    4.9156     4.1517     4.7390     4.8494     4.1339     5.6972 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.2418     0.0000 
   C  27    1.7320     3.8627     0.0000 
   C  28    3.3000     1.7764     4.5869     0.0000 
   C  29    2.6458     4.7794     1.0001     5.5848     0.0000 
   C  30    3.7443     3.5106     5.3817     1.7764     6.3557     0.0000 
   C  31    1.7320     3.4783     3.4641     2.5962     4.3589     2.2533 
   C  32    4.2280     1.0000     4.8336     2.0845     5.7249     3.8434 
   C  33    4.6690     3.8434     6.2494     2.0845     7.2380     1.0000 
   C  34    4.9112     1.7320     5.2243     3.0842     6.0243     4.8421 
   C  35    3.0000     3.4609     1.7320     4.7843     2.0000     6.0458 
   C  36    3.6055     3.0896     2.6457     4.6627     3.0000     6.1343 
   C  37    4.5826     3.8775     3.4641     5.5444     3.6056     7.0810 
   H  38    4.8210     7.8255     4.0630     8.1182     3.4239     8.2513 
   H  39    5.6148     8.6190     4.8385     8.9101     4.1528     9.0073 
   H  40    4.6148     7.8518     4.8385     7.5478     4.7287     7.1091 
   H  41    3.9716     7.2121     4.0631     7.0383     3.9316     6.7638 
   H  42    6.2747     9.3370     5.5909     9.5539     4.9302     9.5536 
   H  43    6.7004     9.8397     6.1775     9.9353     5.5866     9.8012 
   H  44    6.1177     9.3591     6.1775     9.0741     5.9115     8.5864 
   H  45    5.3984     8.6339     5.5909     8.2980     5.4243     7.7896 
   H  46    7.7334    10.9694     7.5856    10.7712     7.1642    10.3179 
   H  47    6.9830    10.2234     6.9194     9.9888     6.5607     9.5211 
   H  48    7.4664    10.6320     7.0009    10.6705     6.4208    10.4572 
   H  49    8.2567    11.4118     7.7497    11.4667     7.1338    11.2492 
   H  50    1.8397     5.0798     2.2901     4.9954     2.6200     4.9962 
   H  51    3.6200     6.1490     2.2901     6.8012     1.4157     7.3504 
   H  52    3.5109     0.6199     3.8527     2.3930     4.7022     4.1303 
   H  53    2.7283     0.6200     3.2449     2.0449     4.1595     3.6499 
   H  54    1.4158     2.1272     1.7732     2.8922     2.7431     3.9874 
   H  55    3.9140     1.9694     5.1519     0.6200     6.1455     1.9694 
   H  56    3.1408     4.9143     1.4158     5.8885     0.6200     6.7865 
   H  57    3.3360     3.6499     5.0270     2.0449     5.9772     0.6200 
   H  58    4.1324     4.1303     5.8174     2.3930     6.7720     0.6199 
   H  59    4.0759     1.0813     4.8984     1.5257     5.8362     3.2543 
   H  60    4.7828     1.5967     5.4487     2.2919     6.3442     3.9633 
   H  61    9.3512    12.5370     8.9210    12.5158     8.3273    12.1992 
   H  62    4.9149     4.4063     6.5582     2.6323     7.5319     1.1766 
   H  63    5.2561     4.1586     6.8057     2.4672     7.7993     1.6200 
   H  64    4.4957     3.3010     5.9891     1.5906     6.9870     1.1767 
   H  65    5.3495     2.1115     5.7784     3.1580     6.6031     4.8530 
   H  66    5.3847     2.2900     5.5438     3.7041     6.2831     5.4615 
   H  67    4.5157     1.5200     4.6868     3.1338     5.4545     4.9100 
   H  68    3.5889     3.9576     2.1828     5.3606     2.1943     6.6579 
   H  69    2.9561     3.9543     1.4155     5.1482     1.4332     6.2813 
   H  70    3.1102     2.5325     2.4059     4.0556     2.9562     5.5143 
   H  71    3.8982     2.7966     3.1512     4.4789     3.5889     6.0549 
   H  72    4.7390     3.5759     3.8121     5.3060     4.0751     6.9205 
   H  73    5.1927     4.4094     4.0130     6.1094     4.0601     7.6747 
   H  74    4.5067     4.2487     3.1995     5.8391     3.1879     7.2909 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    4.2883     0.0000 
   C  33    3.2470     3.9230     0.0000 
   C  34    5.1910     1.0000     4.8834     0.0000 
   C  35    4.5826     4.2553     6.7504     4.3183     0.0000 
   C  36    5.0000     3.7114     6.7200     3.5814     1.0000     0.0000 
   C  37    6.0000     4.3418     7.6211     4.0003     1.7320     1.0000 
   H  38    5.9980     8.8204     9.2438     9.2801     5.4215     6.4209 
   H  39    6.7558     9.6129    10.0028    10.0610     6.1381     7.1339 
   H  40    5.0180     8.8281     8.0944     9.5235     6.5415     7.4838 
   H  41    4.5869     8.1996     7.7610     8.8564     5.7557     6.7054 
   H  42    7.3135    10.3340    10.5529    10.8063     6.9193     7.9159 
   H  43    7.5914    10.8395    10.8005    11.3596     7.5856     8.5853 
   H  44    6.5339    10.3407     9.5621    11.0161     7.8279     8.8001 
   H  45    5.7469     9.6084     8.7650    10.3078     7.2796     8.2327 
   H  46    8.2505    11.9605    11.2941    12.5918     9.1464    10.1401 
   H  47    7.4597    11.2109    10.4971    11.8613     8.5213     9.5077 
   H  48    8.2753    11.6320    11.4535    12.1692     8.4200     9.4197 
   H  49    9.0712    12.4118    12.2448    12.9359     9.1281    10.1261 
   H  50    2.7431     6.0677     5.9896     6.7317     4.0131     4.8708 
   H  51    5.1927     7.1109     8.2879     7.4375     3.3533     4.3433 
   H  52    3.9762     1.0812     4.4500     1.4156     3.1745     2.6573 
   H  53    3.2183     1.5967     4.1239     2.1829     2.8962     2.6328 
   H  54    2.6200     3.1201     4.7377     3.6485     2.0699     2.3800 
   H  55    3.1774     1.9634     1.9634     2.9388     5.2268     5.0096 
   H  56    4.8708     5.8160     7.6358     6.0138     1.7733     2.7431 
   H  57    1.7284     4.1239     1.5967     5.1213     5.8467     6.0343 
   H  58    2.5121     4.4500     1.0812     5.4467     6.5822     6.7126 
   H  59    3.9027     0.6200     3.3034     1.5968     4.5345     4.1004 
   H  60    4.6971     0.6200     3.8844     1.0813     4.8612     4.2804 
   H  61   10.0650    13.5366    13.1872    14.0858    10.3240    11.3227 
   H  62    3.3617     4.5314     0.6199     5.4976     7.1808     7.2099 
   H  63    3.8648     4.0960     0.6200     5.0101     7.2224     7.1295 
   H  64    3.2487     3.3188     0.6200     4.2707     6.3514     6.2532 
   H  65    5.4631     1.1766     4.7666     0.6200     4.9296     4.2013 
   H  66    5.7668     1.6200     5.4859     0.6200     4.4707     3.6390 
   H  67    4.9816     1.1766     5.0738     0.6200     3.7099     2.9614 
   H  68    5.1957     4.6869     7.3484     4.6403     0.6200     1.0813 
   H  69    4.6339     4.7964     7.0442     4.9122     0.6200     1.5968 
   H  70    4.4225     3.2354     6.1058     3.2397     1.0813     0.6200 
   H  71    5.1441     3.2879     6.5604     3.0460     1.5968     0.6200 
   H  72    6.0319     3.9230     7.3905     3.4865     2.1114     1.1766 
   H  73    6.6200     4.7962     8.1913     4.3561     2.2901     1.6200 
   H  74    6.0319     4.8043     7.8938     4.5407     1.5200     1.1766 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    6.9482     0.0000 
   H  39    7.6120     0.7971     0.0000 
   H  40    8.2566     2.6462     2.9532     0.0000 
   H  41    7.4664     2.1560     2.6462     0.7971     0.0000 
   H  42    8.3962     1.5278     0.7846     3.0556     2.9498     0.0000 
   H  43    9.1062     2.1653     1.5278     2.9499     3.0556     0.7971 
   H  44    9.5074     3.0557     2.9499     1.5278     2.1652     2.6463 
   H  45    8.9848     2.9499     3.0557     0.7847     1.5278     2.9532 
   H  46   10.7597     3.8856     3.4208     3.2325     3.7661     2.7657 
   H  47   10.1660     3.4208     3.0945     2.4433     3.0115     2.5703 
   H  48    9.9389     3.0000     2.3438     3.4440     3.6944     1.5762 
   H  49   10.6107     3.7117     3.0000     4.2097     4.4883     2.2154 
   H  50    5.7415     3.2552     4.0148     2.7986     2.1323     4.5961 
   H  51    4.8212     2.1323     2.7987     4.0148     3.2552     3.5831 
   H  52    3.3632     7.8912     8.6768     8.1167     7.4434     9.4148 
   H  53    3.4995     7.2250     8.0169     7.3412     6.6802     8.7406 
   H  54    3.3800     5.7002     6.4928     5.9243     5.2287     7.2152 
   H  55    5.8391     8.7341     9.5266     8.1550     7.6537    10.1728 
   H  56    3.2069     3.7415     4.4183     5.2733     4.4776     5.2028 
   H  57    7.0070     7.7062     8.4532     6.4984     6.1683     8.9829 
   H  58    7.6687     8.4577     9.1950     7.1307     6.8504     9.7042 
   H  59    4.8093     8.7933     9.5897     8.6175     8.0249    10.2902 
   H  60    4.8553     9.4218    10.2156     9.3609     8.7496    10.9320 
   H  61   11.8146     4.9034     4.2030     5.0943     5.4857     3.4185 
   H  62    8.1313     9.3356    10.0776     8.0185     7.7427    10.5932 
   H  63    8.0005     9.8599    10.6204     8.7070     8.3796    11.1725 
   H  64    7.1282     9.1930     9.9661     8.2166     7.8286    10.5489 
   H  65    4.6057     9.8212    10.6065     9.9622     9.3156    11.3447 
   H  66    3.9038     9.6065    10.3776     9.9807     9.2943    11.1343 
   H  67    3.4001     8.7495     9.5247     9.1059     8.4178    10.2772 
   H  68    1.4156     5.5394     6.2153     6.8812     6.0871     6.9999 
   H  69    2.1829     4.8347     5.5394     6.0871     5.2937     6.3222 
   H  70    1.5967     6.3631     7.1058     7.2111     6.4491     7.8799 
   H  71    1.0812     7.0128     7.7342     7.9800     7.2111     8.5148 
   H  72    0.6200     7.4622     8.1448     8.6450     7.8624     8.9294 
   H  73    0.6200     7.3248     7.9572     8.7589     7.9648     8.7383 
   H  74    0.6200     6.4529     7.0933     7.8978     7.1025     7.8757 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.1562     0.0000 
   H  45    2.6464     0.7971     0.0000 
   H  46    1.9785     1.7320     2.5291     0.0000 
   H  47    1.8728     0.9350     1.7321     0.7970     0.0000 
   H  48    0.8347     2.3122     2.9753     1.4516     1.6889     0.0000 
   H  49    1.5762     2.9753     3.6919     1.6890     2.2064     0.7971 
   H  50    4.9407     4.2849     3.5831     5.8941     5.1437     5.6781 
   H  51    4.2850     4.9408     4.5962     5.9943     5.4667     5.1177 
   H  52    9.9557     9.6046     8.9013    11.1763    10.4468    10.7622 
   H  53    9.2557     8.8370     8.1254    10.4259     9.6886    10.0536 
   H  54    7.7342     7.3936     6.7082     8.9468     8.2232     8.5356 
   H  55   10.5552     9.6802     8.9014    11.3813    10.5973    11.2898 
   H  56    5.9016     6.3936     5.9461     7.5669     6.9983     6.7352 
   H  57    9.2127     7.9709     7.1739     9.7027     8.9058     9.8592 
   H  58    9.9042     8.5724     7.7763    10.3029     9.5065    10.5279 
   H  59   10.7589    10.1405     9.3908    11.7908    11.0283    11.5358 
   H  60   11.4272    10.8795    10.1379    12.5145    11.7587    12.2148 
   H  61    2.7466     3.6870     4.4691     2.0285     2.7806     1.9203 
   H  62   10.7965     9.4529     8.6575    11.1820    10.3862    11.4196 
   H  63   11.4201    10.1694     9.3724    11.9013    11.1044    12.0716 
   H  64   10.8401     9.7098     8.9145    11.4388    10.6431    11.5209 
   H  65   11.8814    11.4670    10.7447    13.0665    12.3260    12.6850 
   H  66   11.7133    11.4587    10.7653    13.0065    12.2882    12.5309 
   H  67   10.8481    10.5823     9.8905    12.1303    11.4114    11.6636 
   H  68    7.7006     8.1035     7.5975     9.3441     8.7525     8.5343 
   H  69    7.0000     7.3246     6.8073     8.5973     7.9902     7.8347 
   H  70    8.5149     8.5793     7.9751     9.9859     9.3251     9.3460 
   H  71    9.1751     9.3275     8.7387    10.7003    10.0549    10.0090 
   H  72    9.6257     9.9392     9.3880    11.2390    10.6255    10.4599 
   H  73    9.4678     9.9712     9.4742    11.1716    10.6010    10.2964 
   H  74    8.5999     9.0975     8.6075    10.2955     9.7242     9.4298 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.4734     0.0000 
   H  51    5.7982     2.8059     0.0000 
   H  52   11.5318     5.3216     6.1037     0.0000 
   H  53   10.8299     4.5520     5.5299     0.7971     0.0000 
   H  54    9.3093     3.1269     4.0601     2.2338     1.5254     0.0000 
   H  55   12.0861     5.6153     7.3874     2.5445     2.3803     3.4235 
   H  56    7.4180     3.2400     1.6199     4.7592     4.3013     3.0000 
   H  57   10.6497     4.4538     6.8997     4.2590     3.6852     3.7772 
   H  58   11.3135     5.2134     7.6941     4.7498     4.2590     4.5143 
   H  59   12.3230     5.9039     7.1885     1.4515     1.6889     3.1344 
   H  60   12.9973     6.6207     7.7285     1.6888     2.2063     3.7239 
   H  61    1.2046     7.5414     7.0000    12.6772    11.9631    10.4482 
   H  62   12.2046     6.0858     8.5112     5.0192     4.6475     5.1364 
   H  63   12.8624     6.6065     8.8760     4.7442     4.5050     5.2449 
   H  64   12.3161     5.9568     8.1060     3.8962     3.6308     4.3907 
   H  65   13.4572     7.1844     8.0129     1.9300     2.6420     4.1497 
   H  66   13.2882     7.1825     7.6984     1.8777     2.6726     4.0661 
   H  67   12.4236     6.3075     6.8699     1.0254     1.8217     3.1894 
   H  68    9.2153     4.4690     3.4184     3.6100     3.4222     2.6883 
   H  69    8.5343     3.6870     2.7466     3.7208     3.3639     2.3068 
   H  70   10.0743     4.5178     4.3562     2.1587     2.0401     1.8099 
   H  71   10.7219     5.3075     4.9496     2.2865     2.4368     2.5615 
   H  72   11.1447     6.0474     5.3469     3.0147     3.2802     3.4364 
   H  73   10.9464     6.3006     5.1927     3.8666     4.0677     4.0000 
   H  74   10.0866     5.4888     4.3206     3.7819     3.8082     3.4364 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    6.4227     0.0000 
   H  57    2.3803     6.4418     0.0000 
   H  58    2.5445     7.2311     0.7971     0.0000 
   H  59    1.3460     5.9901     3.5696     3.8540     0.0000 
   H  60    2.0003     6.4351     4.3221     4.5448     0.7970     0.0000 
   H  61   13.1331     8.6200    11.5907    12.2232    13.4261    14.1150 
   H  62    2.5684     7.9623     1.6344     0.8924     3.9127     4.5037 
   H  63    2.2010     8.1795     2.2128     1.6309     3.4808     3.9634 
   H  64    1.3715     7.3473     1.7880     1.5200     2.6987     3.2653 
   H  65    2.8925     6.6116     5.1984     5.4367     1.6344     0.8924 
   H  66    3.5505     6.2145     5.7401     6.0652     2.2128     1.6309 
   H  67    3.1106     5.4209     5.1187     5.5267     1.7880     1.5200 
   H  68    5.7817     1.7992     6.4654     7.1983     5.0153     5.2776 
   H  69    5.6294     1.1541     6.0265     6.7875     5.0350     5.4092 
   H  70    4.4204     2.8259     5.4175     6.0929     3.5743     3.8280 
   H  71    4.7601     3.3573     6.0178     6.6520     3.7360     3.8246 
   H  72    5.5444     3.7270     6.9001     7.5224     4.4320     4.3990 
   H  73    6.3781     3.6056     7.6137     8.2667     5.2962     5.2758 
   H  74    6.1822     2.7290     7.1662     7.8613     5.2331     5.3446 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   13.1094     0.0000 
   H  63   13.8006     0.8768     0.0000 
   H  64   13.2935     1.2400     0.8768     0.0000 
   H  65   14.5978     5.3865     4.8176     4.1467     0.0000 
   H  66   14.4506     6.1021     5.5916     4.8706     0.8768     0.0000 
   H  67   13.5828     5.6747     5.2688     4.4779     1.2400     0.8768 
   H  68   10.4179     7.7877     7.8103     6.9368     5.2592     4.7187 
   H  69    9.7328     7.4385     7.5451     6.6843     5.5192     5.0825 
   H  70   11.2610     6.5918     6.5227     5.6460     3.8531     3.3936 
   H  71   11.9162     7.0817     6.9280     6.0578     3.6640     3.0549 
   H  72   12.3469     7.9256     7.7327     6.8696     4.0786     3.3398 
   H  73   12.1509     8.7113     8.5547     7.6861     4.9421     4.1812 
   H  74   11.2912     8.3780     8.3061     7.4297     5.1535     4.4827 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    4.0216     0.0000 
   H  69    4.3090     0.7971     0.0000 
   H  70    2.6294     1.4516     1.6889     0.0000 
   H  71    2.4290     1.6889     2.2064     0.7971     0.0000 
   H  72    2.9060     1.9301     2.6421     1.6343     0.8923     0.0000 
   H  73    3.7809     1.8777     2.6726     2.2128     1.6309     0.8768 
   H  74    3.9301     1.0254     1.8217     1.7880     1.5201     1.2400 

              H  73      H  74
              ----------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0609506688
   O   2   -0.1528453539
   O   3   -0.1528453539
   O   4   -0.3937471631
   O   5   -0.4912609972
   O   6   -0.2634999536
   N   7   -0.1741488146
   N   8   -0.2976382394
   N   9   -0.3412079618
   N  10   -0.3373581769
   N  11   -0.1893235982
   C  12    0.0333018935
   C  13    0.0333018935
   C  14    0.0134419690
   C  15    0.0134419690
   C  16    0.0221837020
   C  17    0.1063755507
   C  18    0.0569210538
   C  19   -0.0211807547
   C  20    0.0608256262
   C  21    0.0745518578
   C  22   -0.0057346909
   C  23   -0.0318527655
   C  24    0.1328657773
   C  25    0.1461697204
   C  26   -0.0245448515
   C  27    0.1312143122
   C  28    0.0104577400
   C  29   -0.0173840155
   C  30    0.0206772644
   C  31    0.2977135517
   C  32   -0.0518020414
   C  33   -0.0470911538
   C  34   -0.0649787728
   C  35    0.0893628407
   C  36   -0.0214732235
   C  37   -0.0621978767
   H  38    0.0456453763
   H  39    0.0456453763
   H  40    0.0456453763
   H  41    0.0456453763
   H  42    0.0439584748
   H  43    0.0439584748
   H  44    0.0439584748
   H  45    0.0439584748
   H  46    0.0448933559
   H  47    0.0448933559
   H  48    0.0569737794
   H  49    0.0569737794
   H  50    0.0645171400
   H  51    0.0638116519
   H  52    0.0314198545
   H  53    0.0314198545
   H  54    0.1673986339
   H  55    0.0812394842
   H  56    0.0654776683
   H  57    0.0488933143
   H  58    0.0488933143
   H  59    0.0265769381
   H  60    0.0265769381
   H  61    0.2094506672
   H  62    0.0246799100
   H  63    0.0246799100
   H  64    0.0246799100
   H  65    0.0229867756
   H  66    0.0229867756
   H  67    0.0229867756
   H  68    0.0696218856
   H  69    0.0696218856
   H  70    0.0295222516
   H  71    0.0295222516
   H  72    0.0230816343
   H  73    0.0230816343
   H  74    0.0230816343


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    7   O2  So2   N3     90.000
   2    1   17   O2  So2  Car     90.000
   3    1    7   O2  So2   N3     90.000
   3    1   17   O2  So2  Car     90.000
   7    1   17   N3  So2  Car    179.974
  18    4   61   C3   O3   HO    120.000
  27    5   35  Car   O3   C3    120.001
   1    7   12  So2   N3   C3    120.001
   1    7   13  So2   N3   C3    120.001
  12    7   13   C3   N3   C3    119.998
  14    8   15   C3   N3   C3    120.001
  14    8   16   C3   N3   C3    120.001
  15    8   16   C3   N3   C3    119.999
  24    9   28  Car  Nar  Car    108.103
  24    9   30  Car  Nar   C3    125.942
  28    9   30  Car  Nar   C3    125.955
  21   10   25  Car  Nar  Car    119.999
  21   10   54  Car  Nar   HC    120.001
  25   10   54  Car  Nar   HC    120.001
  25   11   31  Car  Nar  Car    120.001
   7   12   14   N3   C3   C3    120.001
   7   12   38   N3   C3   HC     79.990
   7   12   39   N3   C3   HC    159.999
  14   12   38   C3   C3   HC    160.009
  14   12   39   C3   C3   HC     80.000
  38   12   39   HC   C3   HC     80.009
   7   13   15   N3   C3   C3    119.998
   7   13   40   N3   C3   HC    160.004
   7   13   41   N3   C3   HC     79.995
  15   13   40   C3   C3   HC     79.998
  15   13   41   C3   C3   HC    160.007
  40   13   41   HC   C3   HC     80.009
   8   14   12   N3   C3   C3    120.001
   8   14   42   N3   C3   HC    160.004
   8   14   43   N3   C3   HC     79.997
  12   14   42   C3   C3   HC     79.995
  12   14   43   C3   C3   HC    160.002
  42   14   43   HC   C3   HC     80.007
   8   15   13   N3   C3   C3    120.001
   8   15   44   N3   C3   HC     80.006
   8   15   45   N3   C3   HC    160.003
  13   15   44   C3   C3   HC    159.993
  13   15   45   C3   C3   HC     79.996
  44   15   45   HC   C3   HC     79.997
   8   16   18   N3   C3   C3    119.999
   8   16   46   N3   C3   HC    159.996
   8   16   47   N3   C3   HC     80.006
  18   16   46   C3   C3   HC     80.006
  18   16   47   C3   C3   HC    159.996
  46   16   47   HC   C3   HC     79.990
   1   17   19  So2  Car  Car    119.999
   1   17   23  So2  Car  Car    120.001
  19   17   23  Car  Car  Car    120.001
   4   18   16   O3   C3   C3    120.001
   4   18   48   O3   C3   HC    159.993
   4   18   49   O3   C3   HC     79.996
  16   18   48   C3   C3   HC     80.006
  16   18   49   C3   C3   HC    160.003
  48   18   49   HC   C3   HC     79.997
  17   19   20  Car  Car  Car    120.001
  17   19   50  Car  Car   HC    120.001
  20   19   50  Car  Car   HC    119.998
  19   20   25  Car  Car  Car    120.001
  19   20   27  Car  Car  Car    119.998
  25   20   27  Car  Car  Car    120.001
  10   21   22  Nar  Car  Car    132.151
  10   21   24  Nar  Car  Car    120.001
  22   21   24  Car  Car  Car    107.848
  21   22   26  Car  Car   C3    125.942
  21   22   28  Car  Car  Car    108.103
  26   22   28   C3  Car  Car    125.955
  17   23   29  Car  Car  Car    120.001
  17   23   51  Car  Car   HC    120.002
  29   23   51  Car  Car   HC    119.998
   9   24   21  Nar  Car  Car    107.848
   9   24   31  Nar  Car  Car    132.151
  21   24   31  Car  Car  Car    120.001
  10   25   11  Nar  Car  Nar    120.001
  10   25   20  Nar  Car  Car    119.999
  11   25   20  Nar  Car  Car    120.001
  22   26   32  Car   C3   C3    119.994
  22   26   52  Car   C3   HC    160.011
  22   26   53  Car   C3   HC     80.000
  32   26   52   C3   C3   HC     79.995
  32   26   53   C3   C3   HC    160.005
  52   26   53   HC   C3   HC     80.010
   5   27   20   O3  Car  Car    120.001
   5   27   29   O3  Car  Car    120.001
  20   27   29  Car  Car  Car    119.998
   9   28   22  Nar  Car  Car    108.098
   9   28   55  Nar  Car   HC    125.951
  22   28   55  Car  Car   HC    125.951
  23   29   27  Car  Car  Car    120.001
  23   29   56  Car  Car   HC    120.001
  27   29   56  Car  Car   HC    119.998
   9   30   33  Nar   C3   C3    119.994
   9   30   57  Nar   C3   HC     80.000
   9   30   58  Nar   C3   HC    160.011
  33   30   57   C3   C3   HC    160.005
  33   30   58   C3   C3   HC     79.995
  57   30   58   HC   C3   HC     80.010
   6   31   11   O2  Car  Nar    120.001
   6   31   24   O2  Car  Car    120.001
  11   31   24  Nar  Car  Car    119.999
  26   32   34   C3   C3   C3    120.001
  26   32   59   C3   C3   HC     80.004
  26   32   60   C3   C3   HC    159.996
  34   32   59   C3   C3   HC    159.995
  34   32   60   C3   C3   HC     80.002
  59   32   60   HC   C3   HC     79.992
  30   33   62   C3   C3   HC     90.003
  30   33   63   C3   C3   HC    179.974
  30   33   64   C3   C3   HC     90.004
  62   33   63   HC   C3   HC     90.002
  62   33   64   HC   C3   HC    179.974
  63   33   64   HC   C3   HC     89.991
  32   34   65   C3   C3   HC     90.003
  32   34   66   C3   C3   HC    179.974
  32   34   67   C3   C3   HC     89.997
  65   34   66   HC   C3   HC     90.000
  65   34   67   HC   C3   HC    179.974
  66   34   67   HC   C3   HC     90.000
   5   35   36   O3   C3   C3    120.001
   5   35   68   O3   C3   HC    159.996
   5   35   69   O3   C3   HC     79.997
  36   35   68   C3   C3   HC     80.004
  36   35   69   C3   C3   HC    160.002
  68   35   69   HC   C3   HC     79.999
  35   36   37   C3   C3   C3    120.001
  35   36   70   C3   C3   HC     80.004
  35   36   71   C3   C3   HC    160.002
  37   36   70   C3   C3   HC    159.996
  37   36   71   C3   C3   HC     79.997
  70   36   71   HC   C3   HC     79.999
  36   37   72   C3   C3   HC     90.000
  36   37   73   C3   C3   HC    179.974
  36   37   74   C3   C3   HC     90.000
  72   37   73   HC   C3   HC     90.000
  72   37   74   HC   C3   HC    179.974
  73   37   74   HC   C3   HC     90.000


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