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  1.  O12      7.010   6.597   3.011
  2.  C13      7.676   5.615   2.672
  3.  N14      8.783   5.166   3.298
  4.  N15      7.440   4.846   1.580
  5.  C16      9.359   5.778   4.481
  6.  C17      8.431   3.804   1.413
  7.  O18      7.422   6.723   6.401
  8.  C19      8.133   5.740   6.619
  9.  N20      8.207   5.051   7.812
  10.  N21      8.984   5.169   5.724
  11.  C22      7.487   5.447   9.011
  12.  C23      9.765   4.092   6.331
  13.  O24      4.724   6.173   8.585
  14.  C25      5.057   5.105   9.107
  15.  N26      4.174   4.191   9.660
  16.  N27      6.327   4.640   9.259
  17.  C28      2.740   4.395   9.698
  18.  C29      6.362   3.426  10.065
  19.  O30      8.150   0.689   2.971
  20.  C31      8.357   1.854   2.668
  21.  N32      7.940   2.466   1.535
  22.  N33      9.084   2.748   3.402
  23.  C34      9.908   2.324   4.500
  24.  C35      9.323   3.957   2.679
  25.  O36      8.595   0.798   6.566
  26.  C37      8.889   1.968   6.736
  27.  N38      9.443   2.786   5.802
  28.  N39      8.739   2.678   7.893
  29.  C40      8.282   2.074   9.102
  30.  C41      9.236   4.033   7.788
  31.  O42      6.068   0.350   8.374
  32.  C43      5.904   1.393   9.019
  33.  N44      4.706   1.843   9.505
  34.  N45      6.874   2.273   9.364
  35.  C46      6.420   5.151   0.618
  36.  C47      4.861   3.065  10.248
  37.  N55      2.017   3.704   8.658
  38.  C56      7.218   1.776   0.496
  39.  C57      3.538   1.019   9.575
  40.  N58      5.252   4.327   0.689
  41.  C59      1.527   2.366   8.780
  42.  C60      1.601   4.316   7.526
  43.  N61      5.784   1.979   0.533
  44.  N62      2.518   1.325   8.614
  45.  C63      4.054   4.778   1.174
  46.  C64      5.096   3.105  -0.054
  47.  C65      0.635   2.213   7.515
  48.  O66      1.808   5.482   7.223
  49.  N67      0.874   3.422   6.792
  50.  C68      4.901   1.065   1.087
  51.  C69      2.282   0.555   7.522
  52.  O70      3.890   5.820   1.820
  53.  N71      3.084   3.897   0.830
  54.  C72      3.596   2.744   0.129
  55.  N73      1.175   1.004   6.895
  56.  C74      0.050   3.846   5.694
  57.  O75      5.234  -0.003   1.608
  58.  N76      3.631   1.530   0.935
  59.  O77      2.948  -0.427   7.183
  60.  C78      1.676   4.096   1.092
  61.  C79      0.598   0.393   5.713
  62.  N80      0.515   3.384   4.391
  63.  C81      2.471   0.723   1.182
  64.  N82      1.219   3.492   2.301
  65.  N83      0.974   1.001   4.469
  66.  C84      0.193   2.078   3.862
  67.  C85      1.068   4.202   3.458
  68.  N86      1.751   1.119   2.381
  69.  C87      0.722   2.137   2.405
  70.  C88      1.825   0.430   3.574
  71.  O89      1.363   5.372   3.627
  72.  O90      2.536  -0.553   3.793
  73.  
  74. *s-C59-C65
  75.  
  76. O12-C13-N14-C16
  77. C13-N15
  78. C16-N21
  79. N15-C17
  80. O18-C19-N20-C22
  81. C19-N21
  82. C22-N27
  83. N21-C23
  84. O24-C25-N26-C28
  85. C25-N27
  86. C28-N55
  87. N27-C29
  88. O30-C31-N32
  89. C17-N32
  90. C31-N33-C34
  91. N14-C35
  92. O36-C37-N38
  93. C23-N38
  94. C37-N39-C40
  95. N20-C41
  96. O42-C43-N44-C57
  97. C29-N45
  98. N15-C46
  99. N26-C47
  100. N55-C59
  101. N32-C56
  102. C57-N62
  103. C46-N58
  104. C59-N62
  105. N55-C60
  106. C56-N61
  107. N62-C69
  108. N58-C63
  109. N58-C64
  110. C59-C65
  111. C60-O66
  112. C60-N67
  113. N61-C68
  114. C69-O77
  115. C63-O70
  116. C63-N71
  117. C64-C72
  118. C65-N73
  119. N67-C74
  120. C68-O75
  121. C68-N76
  122. N71-C78
  123. N73-C79
  124. C74-N80
  125. N76-C81
  126. C78-N82
  127. C79-N83
  128. N80-C84
  129. N80-C85
  130. C81-N86
  131. N82-C87
  132. N83-C88
  133. C85-O89
  134. C88-O90
  135. C17-C35
  136. C23-C41
  137. C29-C47
  138. N33-C35
  139. C34-N38
  140. N39-C41
  141. C40-N45
  142. C43-N45
  143. N44-C47
  144. N61-C64
  145. C65-N67
  146. C69-N73
  147. N71-C72-N76
  148. N82-C85
  149. N83-C84-C87
  150. N86-C88
  151. N86-C87
  152.