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/data/BL.sdf

http://github.com/rajarshi/cdkr
Unknown | 11899 lines | 11442 code | 457 blank | 0 comment | 0 complexity | bf979727543ef908d028d17ed2448f00 MD5 | raw file

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  1. Mar_04
  2. MOE2005 2D
  3. 85 87 0 0 1 0 0 0 0 0999 V2000
  4. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5. 1.2000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  6. -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7. -0.1500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  8. -2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  9. -2.8500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  10. -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  11. -4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  12. -4.2920 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  13. -5.6280 0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  14. -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  15. -2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  16. -2.8500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  17. -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  18. -0.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  19. -6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  20. -7.5000 -2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  21. -6.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  22. -9.0000 -2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  23. -8.4000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  24. -9.7500 -3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  25. -10.2100 -3.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  26. -10.6690 -4.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  27. -9.0000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  28. -8.4000 -6.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  29. -7.5000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  30. -7.5000 -6.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  31. -6.3000 -5.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  32. -7.5000 -3.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  33. -9.7500 -6.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  34. -10.7890 -5.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  35. -10.3500 -7.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  36. -8.7100 -7.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  37. -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  38. -9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  39. -11.2500 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  40. -9.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  41. -12.1320 -2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  42. -11.6120 -2.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  43. -12.6200 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  44. -13.5580 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  45. -14.7720 -2.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  46. -13.5580 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  47. -13.2480 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  48. -14.7720 0.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  49. -14.6460 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  50. -12.1320 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  51. -11.0920 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  52. -12.6200 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  53. -16.1420 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  54. -17.3560 0.6030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  55. -18.7260 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  56. -19.0160 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  57. -19.9230 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  58. -18.8830 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  59. -20.2530 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  60. -20.7410 -1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  61. -21.3490 -2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  62. -19.7650 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  63. -19.1930 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  64. -17.6690 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  65. -18.3740 -3.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  66. -16.6980 -3.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  67. -16.9640 -1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  68. -16.3160 1.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  69. -17.1990 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  70. -16.1030 2.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  71. -16.2990 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  72. -18.4120 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  73. -18.2560 4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  74. -19.4690 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  75. -19.9950 4.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  76. -20.6230 5.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  77. -19.3130 6.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  78. -19.7830 2.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  79. -20.5260 7.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  80. -21.6220 7.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  81. -20.3690 9.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  82. -21.3400 9.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  83. -18.9990 9.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  84. -18.8740 11.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  85. -17.7860 8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  86. -16.6890 9.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  87. -17.9420 7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  88. -16.9720 6.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  89. 1 14 2 0 0 0 0
  90. 1 3 1 0 0 0 0
  91. 1 2 1 0 0 0 0
  92. 3 4 1 0 0 0 0
  93. 3 5 2 0 0 0 0
  94. 5 7 1 0 0 0 0
  95. 5 6 1 0 0 0 0
  96. 7 12 2 0 0 0 0
  97. 7 8 1 0 0 0 0
  98. 8 10 1 0 0 0 0
  99. 8 9 1 0 0 0 0
  100. 8 11 1 0 0 0 0
  101. 11 16 1 0 0 0 0
  102. 12 14 1 0 0 0 0
  103. 12 13 1 0 0 0 0
  104. 14 15 1 0 0 0 0
  105. 16 17 1 0 0 0 0
  106. 16 34 2 0 0 0 0
  107. 17 18 1 0 0 0 0
  108. 17 19 1 0 0 0 0
  109. 19 21 1 0 0 0 0
  110. 19 20 1 0 0 0 0
  111. 19 35 1 0 0 0 0
  112. 21 23 1 0 0 0 0
  113. 21 22 1 0 0 0 0
  114. 21 24 1 0 0 0 0
  115. 24 26 1 0 0 0 0
  116. 24 25 1 0 0 0 0
  117. 24 30 1 0 0 0 0
  118. 26 28 1 0 0 0 0
  119. 26 27 1 0 0 0 0
  120. 26 29 1 0 0 0 0
  121. 30 32 1 0 0 0 0
  122. 30 31 1 0 0 0 0
  123. 30 33 1 0 0 0 0
  124. 35 36 1 0 0 0 0
  125. 35 37 2 0 0 0 0
  126. 36 38 1 0 0 0 0
  127. 36 47 1 0 0 0 0
  128. 38 40 1 0 0 0 0
  129. 38 39 1 0 0 0 0
  130. 38 41 1 0 0 0 0
  131. 41 42 2 0 0 0 0
  132. 41 43 1 0 0 0 0
  133. 43 45 1 0 0 0 0
  134. 43 44 1 0 0 0 0
  135. 43 47 1 0 0 0 0
  136. 45 46 1 0 0 0 0
  137. 45 50 1 0 0 0 0
  138. 47 48 1 0 0 0 0
  139. 47 49 1 0 0 0 0
  140. 50 51 1 0 0 0 0
  141. 50 68 2 0 0 0 0
  142. 51 65 1 0 0 0 0
  143. 51 52 1 0 0 0 0
  144. 51 66 1 0 0 0 0
  145. 52 54 1 0 0 0 0
  146. 52 53 1 0 0 0 0
  147. 52 55 1 0 0 0 0
  148. 55 60 1 0 0 0 0
  149. 55 56 1 0 0 0 0
  150. 55 61 1 0 0 0 0
  151. 56 58 1 0 0 0 0
  152. 56 57 1 0 0 0 0
  153. 56 59 1 0 0 0 0
  154. 61 63 1 0 0 0 0
  155. 61 62 1 0 0 0 0
  156. 61 64 1 0 0 0 0
  157. 66 67 1 0 0 0 0
  158. 66 69 1 0 0 0 0
  159. 69 70 1 0 0 0 0
  160. 69 75 2 0 0 0 0
  161. 70 71 1 0 0 0 0
  162. 71 73 1 0 0 0 0
  163. 71 72 1 0 0 0 0
  164. 71 74 1 0 0 0 0
  165. 74 76 1 0 0 0 0
  166. 74 84 2 0 0 0 0
  167. 76 77 1 0 0 0 0
  168. 76 78 2 0 0 0 0
  169. 78 79 1 0 0 0 0
  170. 78 80 1 0 0 0 0
  171. 80 81 1 0 0 0 0
  172. 80 82 2 0 0 0 0
  173. 82 83 1 0 0 0 0
  174. 82 84 1 0 0 0 0
  175. 84 85 1 0 0 0 0
  176. M END
  177. > <ID>
  178. Mar_04
  179. > <Cathepsin L nM>
  180. 39000
  181. > <Cathepsin B nM>
  182. 1e+06
  183. > <FP:MACCS>
  184. 23 54 74 75 79 80 83 85 86 90 91 92 95 96 97 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
  185. $$$$
  186. Tri_06
  187. MOE2005 2D
  188. 43 43 0 0 1 0 0 0 0 0999 V2000
  189. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  190. 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  191. 0.7490 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  192. 1.9490 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  193. -0.0010 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  194. 0.5980 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  195. -1.5010 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  196. -2.1020 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  197. -2.2510 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  198. -3.7510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  199. -3.5430 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  200. -4.8780 -1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  201. -4.5000 0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  202. -1.5000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  203. -2.1000 1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  204. -6.0000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  205. -6.7490 1.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  206. -6.1490 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  207. -8.2490 1.3030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  208. -7.6490 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  209. -9.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  210. -7.8730 -0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  211. -10.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  212. -11.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  213. -11.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  214. -12.2900 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  215. -11.8510 -2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  216. -10.2120 -1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  217. -11.2490 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  218. -10.2100 1.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  219. -11.8490 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  220. -12.2890 0.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  221. -9.2090 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  222. -6.7510 -1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  223. -8.9990 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  224. -8.2480 3.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  225. -7.0480 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  226. -8.9970 5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  227. -9.9170 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  228. -9.9160 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  229. -8.2470 6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  230. -7.4960 7.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  231. -10.4990 2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  232. 1 14 2 0 0 0 0
  233. 1 3 1 0 0 0 0
  234. 1 2 1 0 0 0 0
  235. 3 4 1 0 0 0 0
  236. 3 5 2 0 0 0 0
  237. 5 7 1 0 0 0 0
  238. 5 6 1 0 0 0 0
  239. 7 9 2 0 0 0 0
  240. 7 8 1 0 0 0 0
  241. 9 14 1 0 0 0 0
  242. 9 10 1 0 0 0 0
  243. 10 12 1 0 0 0 0
  244. 10 11 1 0 0 0 0
  245. 10 13 1 0 0 0 0
  246. 13 16 1 0 0 0 0
  247. 14 15 1 0 0 0 0
  248. 16 17 1 0 0 0 0
  249. 16 34 2 0 0 0 0
  250. 17 18 1 0 0 0 0
  251. 17 19 1 0 0 0 0
  252. 19 21 1 0 0 0 0
  253. 19 20 1 0 0 0 0
  254. 19 35 1 0 0 0 0
  255. 21 23 1 0 0 0 0
  256. 21 22 1 0 0 0 0
  257. 21 33 1 0 0 0 0
  258. 23 25 1 0 0 0 0
  259. 23 24 1 0 0 0 0
  260. 23 29 1 0 0 0 0
  261. 25 27 1 0 0 0 0
  262. 25 26 1 0 0 0 0
  263. 25 28 1 0 0 0 0
  264. 29 31 1 0 0 0 0
  265. 29 30 1 0 0 0 0
  266. 29 32 1 0 0 0 0
  267. 35 36 1 0 0 0 0
  268. 35 43 2 0 0 0 0
  269. 36 37 1 0 0 0 0
  270. 36 38 1 0 0 0 0
  271. 38 40 1 0 0 0 0
  272. 38 39 1 0 0 0 0
  273. 38 41 1 0 0 0 0
  274. 41 42 3 0 0 0 0
  275. M END
  276. > <ID>
  277. Tri_06
  278. > <Cathepsin L nM>
  279. 150000
  280. > <Cathepsin B nM>
  281. 150000
  282. > <FP:MACCS>
  283. 23 41 54 74 79 82 90 91 92 95 100 104 106 109 110 111 115 117 123 126 128 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
  284. $$$$
  285. Tri_08
  286. MOE2005 2D
  287. 46 46 0 0 1 0 0 0 0 0999 V2000
  288. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  289. -0.5910 1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  290. -0.7610 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  291. -1.9610 -1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  292. -0.0220 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  293. -0.6310 -3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  294. 1.4780 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  295. 2.0690 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  296. 2.2390 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  297. 3.7390 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  298. 3.5200 -2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  299. 4.8630 -1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  300. 4.5000 -0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  301. 1.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  302. 2.1090 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  303. 6.0000 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  304. 6.7610 1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  305. 6.1700 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  306. 8.2610 1.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  307. 8.2480 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  308. 7.0480 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  309. 8.2380 -1.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  310. 9.4480 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  311. 9.7610 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  312. 9.5630 2.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  313. 10.5000 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  314. 11.1000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  315. 12.0000 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  316. 11.9890 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  317. 13.2000 -0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  318. 12.0100 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  319. 9.7380 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  320. 8.7040 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  321. 9.1300 -2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  322. 10.7720 -1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  323. 10.8920 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  324. 6.7390 -1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  325. 8.2740 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  326. 6.9810 3.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  327. 5.9370 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  328. 6.9940 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  329. 8.1740 4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  330. 7.4140 6.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  331. 5.7020 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  332. 4.4090 6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  333. 9.5790 3.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  334. 1 14 2 0 0 0 0
  335. 1 3 1 0 0 0 0
  336. 1 2 1 0 0 0 0
  337. 3 4 1 0 0 0 0
  338. 3 5 2 0 0 0 0
  339. 5 7 1 0 0 0 0
  340. 5 6 1 0 0 0 0
  341. 7 9 2 0 0 0 0
  342. 7 8 1 0 0 0 0
  343. 9 14 1 0 0 0 0
  344. 9 10 1 0 0 0 0
  345. 10 12 1 0 0 0 0
  346. 10 11 1 0 0 0 0
  347. 10 13 1 0 0 0 0
  348. 13 16 1 0 0 0 0
  349. 14 15 1 0 0 0 0
  350. 16 17 1 0 0 0 0
  351. 16 37 2 0 0 0 0
  352. 17 18 1 0 0 0 0
  353. 17 19 1 0 0 0 0
  354. 19 24 1 0 0 0 0
  355. 19 20 1 0 0 0 0
  356. 19 38 1 0 0 0 0
  357. 20 22 1 0 0 0 0
  358. 20 21 1 0 0 0 0
  359. 20 23 1 0 0 0 0
  360. 24 26 1 0 0 0 0
  361. 24 25 1 0 0 0 0
  362. 24 36 1 0 0 0 0
  363. 26 28 1 0 0 0 0
  364. 26 27 1 0 0 0 0
  365. 26 32 1 0 0 0 0
  366. 28 30 1 0 0 0 0
  367. 28 29 1 0 0 0 0
  368. 28 31 1 0 0 0 0
  369. 32 34 1 0 0 0 0
  370. 32 33 1 0 0 0 0
  371. 32 35 1 0 0 0 0
  372. 38 39 1 0 0 0 0
  373. 38 46 2 0 0 0 0
  374. 39 40 1 0 0 0 0
  375. 39 41 1 0 0 0 0
  376. 41 43 1 0 0 0 0
  377. 41 42 1 0 0 0 0
  378. 41 44 1 0 0 0 0
  379. 44 45 3 0 0 0 0
  380. M END
  381. > <ID>
  382. Tri_08
  383. > <Cathepsin L nM>
  384. 150000
  385. > <Cathepsin B nM>
  386. 150000
  387. > <FP:MACCS>
  388. 23 41 54 66 74 79 82 90 91 92 95 100 104 106 108 109 110 111 112 115 117 123 126 128 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
  389. $$$$
  390. Tri_09
  391. MOE2005 2D
  392. 43 43 0 0 1 0 0 0 0 0999 V2000
  393. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  394. -0.5980 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  395. -0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  396. -1.9520 1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  397. -0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  398. -0.6060 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  399. 1.4960 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  400. 2.0940 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  401. 2.2480 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  402. 3.7480 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  403. 3.5380 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  404. 4.8750 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  405. 4.5000 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  406. 1.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  407. 2.1020 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  408. 6.0000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  409. 6.7520 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  410. 6.1540 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  411. 8.2520 -1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  412. 7.6520 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  413. 9.0040 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  414. 10.5040 -2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  415. 10.5060 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  416. 11.7040 -2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  417. 10.5020 -1.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  418. 9.7560 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  419. 8.7180 -4.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  420. 10.3580 -4.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  421. 10.7940 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  422. 8.2560 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  423. 7.2160 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  424. 7.6580 -4.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  425. 9.2960 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  426. 6.7480 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  427. 9.0000 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  428. 10.5000 0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  429. 11.1020 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  430. 11.2480 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  431. 10.1200 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  432. 11.4540 2.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  433. 12.7480 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  434. 14.2480 1.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  435. 8.2480 1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  436. 1 14 2 0 0 0 0
  437. 1 3 1 0 0 0 0
  438. 1 2 1 0 0 0 0
  439. 3 4 1 0 0 0 0
  440. 3 5 2 0 0 0 0
  441. 5 7 1 0 0 0 0
  442. 5 6 1 0 0 0 0
  443. 7 9 2 0 0 0 0
  444. 7 8 1 0 0 0 0
  445. 9 14 1 0 0 0 0
  446. 9 10 1 0 0 0 0
  447. 10 12 1 0 0 0 0
  448. 10 11 1 0 0 0 0
  449. 10 13 1 0 0 0 0
  450. 13 16 1 0 0 0 0
  451. 14 15 1 0 0 0 0
  452. 16 17 1 0 0 0 0
  453. 16 34 2 0 0 0 0
  454. 17 18 1 0 0 0 0
  455. 17 19 1 0 0 0 0
  456. 19 21 1 0 0 0 0
  457. 19 20 1 0 0 0 0
  458. 19 35 1 0 0 0 0
  459. 21 26 1 0 0 0 0
  460. 21 22 1 0 0 0 0
  461. 21 30 1 0 0 0 0
  462. 22 24 1 0 0 0 0
  463. 22 23 1 0 0 0 0
  464. 22 25 1 0 0 0 0
  465. 26 28 1 0 0 0 0
  466. 26 27 1 0 0 0 0
  467. 26 29 1 0 0 0 0
  468. 30 32 1 0 0 0 0
  469. 30 31 1 0 0 0 0
  470. 30 33 1 0 0 0 0
  471. 35 36 1 0 0 0 0
  472. 35 43 2 0 0 0 0
  473. 36 37 1 0 0 0 0
  474. 36 38 1 0 0 0 0
  475. 38 40 1 0 0 0 0
  476. 38 39 1 0 0 0 0
  477. 38 41 1 0 0 0 0
  478. 41 42 3 0 0 0 0
  479. M END
  480. > <ID>
  481. Tri_09
  482. > <Cathepsin L nM>
  483. 150000
  484. > <Cathepsin B nM>
  485. 150000
  486. > <FP:MACCS>
  487. 23 41 54 66 74 79 82 90 91 92 95 100 106 109 110 111 112 117 123 126 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
  488. $$$$
  489. Tri_02
  490. MOE2005 2D
  491. 73 76 0 0 1 0 0 0 0 0999 V2000
  492. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  493. 1.0350 -0.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  494. 0.0110 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  495. 1.0540 2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  496. -1.2830 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  497. -1.2750 3.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  498. -2.5870 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  499. -3.6220 2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  500. -2.5980 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  501. -3.9020 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  502. -3.1380 -1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  503. -4.6800 -1.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  504. -5.1960 0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  505. -1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  506. -1.3130 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  507. -6.5000 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  508. -7.7940 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  509. -8.8380 -0.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  510. -7.7840 1.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  511. -8.8230 0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  512. -9.0770 2.3140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  513. -8.0380 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  514. -10.3820 1.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  515. -9.0670 3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  516. -7.8860 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  517. -8.6480 4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  518. -10.3600 4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  519. -10.7790 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  520. -11.5410 4.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  521. -10.3500 6.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  522. -9.1700 5.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  523. -9.9310 7.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  524. -11.6440 6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  525. -11.0360 7.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  526. -12.6780 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  527. -12.2510 5.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  528. -6.5110 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  529. -6.4790 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  530. -6.4690 3.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  531. -7.5040 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  532. -5.1640 4.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  533. -4.7620 3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  534. -3.9810 4.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  535. -5.1540 6.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  536. -5.1430 7.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  537. -5.1860 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  538. -11.6750 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  539. -12.9800 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  540. -13.3820 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  541. -14.1630 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  542. -12.9900 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  543. -11.6650 3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  544. -11.6960 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  545. -10.6530 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  546. -11.7070 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  547. -10.6720 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  548. -13.0110 -2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  549. -13.0200 -4.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  550. -14.3050 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  551. -14.2940 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  552. -15.6090 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  553. -15.6200 -4.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  554. -16.9030 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  555. -16.8920 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  556. -15.5880 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  557. -18.2070 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  558. -18.2160 -4.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  559. -19.5010 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  560. -20.5440 -2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  561. -19.4900 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  562. -20.5250 -0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  563. -18.1860 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  564. -18.1780 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  565. 1 14 2 0 0 0 0
  566. 1 3 1 0 0 0 0
  567. 1 2 1 0 0 0 0
  568. 3 4 1 0 0 0 0
  569. 3 5 2 0 0 0 0
  570. 5 7 1 0 0 0 0
  571. 5 6 1 0 0 0 0
  572. 7 9 2 0 0 0 0
  573. 7 8 1 0 0 0 0
  574. 9 14 1 0 0 0 0
  575. 9 10 1 0 0 0 0
  576. 10 12 1 0 0 0 0
  577. 10 11 1 0 0 0 0
  578. 10 13 1 0 0 0 0
  579. 13 16 1 0 0 0 0
  580. 14 15 1 0 0 0 0
  581. 16 17 1 0 0 0 0
  582. 16 37 2 0 0 0 0
  583. 17 18 1 0 0 0 0
  584. 17 19 1 0 0 0 0
  585. 19 21 1 0 0 0 0
  586. 19 20 1 0 0 0 0
  587. 19 38 1 0 0 0 0
  588. 21 23 1 0 0 0 0
  589. 21 22 1 0 0 0 0
  590. 21 24 1 0 0 0 0
  591. 23 47 1 0 0 0 0
  592. 24 26 1 0 0 0 0
  593. 24 25 1 0 0 0 0
  594. 24 27 1 0 0 0 0
  595. 27 29 1 0 0 0 0
  596. 27 28 1 0 0 0 0
  597. 27 30 1 0 0 0 0
  598. 30 32 1 0 0 0 0
  599. 30 31 1 0 0 0 0
  600. 30 33 1 0 0 0 0
  601. 33 35 1 0 0 0 0
  602. 33 34 1 0 0 0 0
  603. 33 36 1 0 0 0 0
  604. 38 39 1 0 0 0 0
  605. 38 46 2 0 0 0 0
  606. 39 40 1 0 0 0 0
  607. 39 41 1 0 0 0 0
  608. 41 43 1 0 0 0 0
  609. 41 42 1 0 0 0 0
  610. 41 44 1 0 0 0 0
  611. 44 45 3 0 0 0 0
  612. 47 48 1 0 0 0 0
  613. 47 52 2 0 0 0 0
  614. 48 50 1 0 0 0 0
  615. 48 49 1 0 0 0 0
  616. 48 51 1 0 0 0 0
  617. 51 53 1 0 0 0 0
  618. 51 60 2 0 0 0 0
  619. 53 54 1 0 0 0 0
  620. 53 55 2 0 0 0 0
  621. 55 56 1 0 0 0 0
  622. 55 57 1 0 0 0 0
  623. 57 58 1 0 0 0 0
  624. 57 59 2 0 0 0 0
  625. 59 61 1 0 0 0 0
  626. 59 60 1 0 0 0 0
  627. 60 65 1 0 0 0 0
  628. 61 62 2 0 0 0 0
  629. 61 63 1 0 0 0 0
  630. 63 64 1 0 0 0 0
  631. 63 66 2 0 0 0 0
  632. 64 65 1 0 0 0 0
  633. 64 72 2 0 0 0 0
  634. 66 67 1 0 0 0 0
  635. 66 68 1 0 0 0 0
  636. 68 70 2 0 0 0 0
  637. 68 69 1 0 0 0 0
  638. 70 72 1 0 0 0 0
  639. 70 71 1 0 0 0 0
  640. 72 73 1 0 0 0 0
  641. M END
  642. > <ID>
  643. Tri_02
  644. > <Cathepsin L nM>
  645. 37000
  646. > <Cathepsin B nM>
  647. 150000
  648. > <FP:MACCS>
  649. 23 41 54 57 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 114 115 116 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 147 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
  650. $$$$
  651. Men_12
  652. MOE2005 2D
  653. 67 68 0 0 1 0 0 0 0 0999 V2000
  654. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  655. -0.5960 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  656. 1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  657. 2.1040 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  658. 2.2450 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  659. 3.4450 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  660. 1.4890 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  661. 2.0850 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  662. -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  663. -0.7660 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  664. -2.2660 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  665. 0.3600 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  666. -0.9790 -5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  667. -0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  668. -1.9550 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  669. -3.0220 -5.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  670. -4.5220 -5.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  671. -5.2770 -6.4730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  672. -4.5320 -7.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  673. -5.2880 -9.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  674. -6.7880 -9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  675. -6.7830 -7.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  676. -7.9880 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  677. -6.7930 -10.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  678. -4.5430 -10.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  679. -5.5850 -10.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  680. -3.9470 -11.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  681. -3.5010 -9.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  682. -4.0880 -9.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  683. -3.6100 -7.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  684. -3.6160 -8.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  685. -5.8770 -5.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  686. -5.1170 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  687. -2.2770 -6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  688. -6.7770 -6.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  689. -7.5320 -7.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  690. -9.0320 -7.7570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  691. -10.2320 -7.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  692. -9.7770 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  693. -11.2770 -6.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  694. -12.0210 -5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  695. -11.0730 -7.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  696. -12.4060 -6.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  697. -8.6480 -6.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  698. -9.9800 -5.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  699. -7.2340 -8.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  700. -7.5220 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  701. -9.7880 -9.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  702. -9.0430 -10.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  703. -9.7980 -11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  704. -9.0540 -12.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  705. -10.0950 -13.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  706. -8.4580 -13.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  707. -8.0120 -12.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  708. -8.1200 -9.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  709. -8.1270 -11.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  710. -11.2880 -9.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  711. -13.5210 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  712. -14.1260 -6.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  713. -14.2660 -3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  714. -15.4660 -3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  715. -13.5110 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  716. -14.1060 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  717. -12.0110 -2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  718. -11.4060 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  719. -11.2660 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  720. -10.0660 -3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  721. 1 14 2 0 0 0 0
  722. 1 3 1 0 0 0 0
  723. 1 2 1 0 0 0 0
  724. 3 4 1 0 0 0 0
  725. 3 5 2 0 0 0 0
  726. 5 7 1 0 0 0 0
  727. 5 6 1 0 0 0 0
  728. 7 9 2 0 0 0 0
  729. 7 8 1 0 0 0 0
  730. 9 14 1 0 0 0 0
  731. 9 10 1 0 0 0 0
  732. 10 12 1 0 0 0 0
  733. 10 11 1 0 0 0 0
  734. 10 13 1 0 0 0 0
  735. 11 16 1 0 0 0 0
  736. 14 15 1 0 0 0 0
  737. 16 17 1 0 0 0 0
  738. 16 34 2 0 0 0 0
  739. 17 18 1 0 0 0 0
  740. 17 33 1 0 0 0 0
  741. 18 32 1 0 0 0 0
  742. 18 19 1 0 0 0 0
  743. 18 35 1 0 0 0 0
  744. 19 30 1 0 0 0 0
  745. 19 20 1 0 0 0 0
  746. 19 31 1 0 0 0 0
  747. 20 25 1 0 0 0 0
  748. 20 21 1 0 0 0 0
  749. 20 29 1 0 0 0 0
  750. 21 23 1 0 0 0 0
  751. 21 22 1 0 0 0 0
  752. 21 24 1 0 0 0 0
  753. 25 27 1 0 0 0 0
  754. 25 26 1 0 0 0 0
  755. 25 28 1 0 0 0 0
  756. 35 36 1 0 0 0 0
  757. 35 47 2 0 0 0 0
  758. 36 37 1 0 0 0 0
  759. 36 46 1 0 0 0 0
  760. 37 39 1 0 0 0 0
  761. 37 38 1 0 0 0 0
  762. 37 48 1 0 0 0 0
  763. 39 44 1 0 0 0 0
  764. 39 40 1 0 0 0 0
  765. 39 45 1 0 0 0 0
  766. 40 42 1 0 0 0 0
  767. 40 41 1 0 0 0 0
  768. 40 43 1 0 0 0 0
  769. 41 58 1 0 0 0 0
  770. 41 66 2 0 0 0 0
  771. 48 49 1 0 0 0 0
  772. 48 57 2 0 0 0 0
  773. 49 55 1 0 0 0 0
  774. 49 50 1 0 0 0 0
  775. 49 56 1 0 0 0 0
  776. 50 51 1 0 0 0 0
  777. 51 53 1 0 0 0 0
  778. 51 52 1 0 0 0 0
  779. 51 54 1 0 0 0 0
  780. 58 59 1 0 0 0 0
  781. 58 60 2 0 0 0 0
  782. 60 61 1 0 0 0 0
  783. 60 62 1 0 0 0 0
  784. 62 63 1 0 0 0 0
  785. 62 64 2 0 0 0 0
  786. 64 65 1 0 0 0 0
  787. 64 66 1 0 0 0 0
  788. 66 67 1 0 0 0 0
  789. M END
  790. > <ID>
  791. Men_12
  792. > <Cathepsin L nM>
  793. 22300
  794. > <Cathepsin B nM>
  795. 150000
  796. > <FP:MACCS>
  797. 23 54 72 74 79 86 90 92 93 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
  798. $$$$
  799. Tri_07
  800. MOE2005 2D
  801. 73 76 0 0 1 0 0 0 0 0999 V2000
  802. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  803. -0.5970 1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  804. 1.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  805. 2.1030 1.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  806. 2.2460 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  807. 3.4460 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  808. 1.4920 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  809. 2.0880 -3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  810. -0.0080 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  811. -0.7620 -3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  812. 0.3640 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  813. -0.9740 -5.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  814. -2.2620 -3.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  815. -0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  816. -1.9540 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  817. -3.0160 -5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  818. -4.5160 -5.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  819. -4.8150 -4.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  820. -5.2700 -6.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  821. -5.8700 -7.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  822. -6.7700 -6.4740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  823. -7.9700 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  824. -7.5240 -7.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  825. -7.5160 -5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  826. -7.9770 -5.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  827. -8.4330 -4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  828. -6.7620 -3.8760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  829. -5.9140 -3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  830. -7.5080 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  831. -8.8100 -3.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
  832. -8.2540 -1.2730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
  833. -6.2070 -1.8280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
  834. -5.2620 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  835. -5.2660 -5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  836. -4.0620 -3.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  837. -5.2580 -2.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  838. -2.2700 -6.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  839. -4.5240 -7.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  840. -3.0240 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  841. -2.7230 -7.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  842. -2.2790 -9.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  843. -3.4080 -9.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  844. -2.0740 -10.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  845. -0.7790 -9.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  846. 0.7210 -9.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  847. -5.2790 -9.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  848. -9.0240 -7.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  849. -9.7700 -6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  850. -9.2060 -6.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  851. -9.9750 -5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  852. -11.2700 -6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  853. -9.7790 -9.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  854. -12.0160 -5.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  855. -11.4130 -4.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  856. -13.5160 -5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  857. -14.1130 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  858. -14.2700 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  859. -15.4700 -6.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  860. -13.5240 -7.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  861. -12.0240 -7.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  862. -14.2790 -9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  863. -15.7780 -9.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  864. -13.5330 -10.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  865. -12.0330 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  866. -11.2790 -9.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  867. -14.2870 -11.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  868. -15.4870 -11.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  869. -13.5410 -12.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  870. -14.1440 -13.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  871. -12.0410 -12.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  872. -11.4440 -13.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  873. -11.2870 -11.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  874. -10.0870 -11.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  875. 1 14 2 0 0 0 0
  876. 1 3 1 0 0 0 0
  877. 1 2 1 0 0 0 0
  878. 3 4 1 0 0 0 0
  879. 3 5 2 0 0 0 0
  880. 5 7 1 0 0 0 0
  881. 5 6 1 0 0 0 0
  882. 7 9 2 0 0 0 0
  883. 7 8 1 0 0 0 0
  884. 9 14 1 0 0 0 0
  885. 9 10 1 0 0 0 0
  886. 10 12 1 0 0 0 0
  887. 10 11 1 0 0 0 0
  888. 10 13 1 0 0 0 0
  889. 13 16 1 0 0 0 0
  890. 14 15 1 0 0 0 0
  891. 16 17 1 0 0 0 0
  892. 16 37 2 0 0 0 0
  893. 17 18 1 0 0 0 0
  894. 17 19 1 0 0 0 0
  895. 19 21 1 0 0 0 0
  896. 19 20 1 0 0 0 0
  897. 19 38 1 0 0 0 0
  898. 21 23 1 0 0 0 0
  899. 21 22 1 0 0 0 0
  900. 21 24 1 0 0 0 0
  901. 23 47 1 0 0 0 0
  902. 24 26 1 0 0 0 0
  903. 24 25 1 0 0 0 0
  904. 24 27 1 0 0 0 0
  905. 27 29 1 0 0 0 0
  906. 27 28 1 0 0 0 0
  907. 27 33 1 0 0 0 0
  908. 29 31 1 0 0 0 0
  909. 29 30 1 0 0 0 0
  910. 29 32 1 0 0 0 0
  911. 33 35 1 0 0 0 0
  912. 33 34 1 0 0 0 0
  913. 33 36 1 0 0 0 0
  914. 38 39 1 0 0 0 0
  915. 38 46 2 0 0 0 0
  916. 39 40 1 0 0 0 0
  917. 39 41 1 0 0 0 0
  918. 41 43 1 0 0 0 0
  919. 41 42 1 0 0 0 0
  920. 41 44 1 0 0 0 0
  921. 44 45 3 0 0 0 0
  922. 47 48 1 0 0 0 0
  923. 47 52 2 0 0 0 0
  924. 48 50 1 0 0 0 0
  925. 48 49 1 0 0 0 0
  926. 48 51 1 0 0 0 0
  927. 51 53 1 0 0 0 0
  928. 51 60 2 0 0 0 0
  929. 53 54 1 0 0 0 0
  930. 53 55 2 0 0 0 0
  931. 55 56 1 0 0 0 0
  932. 55 57 1 0 0 0 0
  933. 57 58 1 0 0 0 0
  934. 57 59 2 0 0 0 0
  935. 59 61 1 0 0 0 0
  936. 59 60 1 0 0 0 0
  937. 60 65 1 0 0 0 0
  938. 61 62 2 0 0 0 0
  939. 61 63 1 0 0 0 0
  940. 63 64 1 0 0 0 0
  941. 63 66 2 0 0 0 0
  942. 64 65 1 0 0 0 0
  943. 64 72 2 0 0 0 0
  944. 66 67 1 0 0 0 0
  945. 66 68 1 0 0 0 0
  946. 68 70 2 0 0 0 0
  947. 68 69 1 0 0 0 0
  948. 70 72 1 0 0 0 0
  949. 70 71 1 0 0 0 0
  950. 72 73 1 0 0 0 0
  951. M END
  952. > <ID>
  953. Tri_07
  954. > <Cathepsin L nM>
  955. 22000
  956. > <Cathepsin B nM>
  957. 150000
  958. > <FP:MACCS>
  959. 23 41 42 54 57 79 82 89 90 91 92 95 97 98 100 105 106 107 109 110 111 112 113 115 117 123 125 126 128 131 132 134 136 137 138 140 142 143 144 145 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
  960. $$$$
  961. Men_13
  962. MOE2005 2D
  963. 70 71 0 0 1 0 0 0 0 0999 V2000
  964. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  965. -1.0400 -0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  966. 0.0020 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  967. -1.0370 2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  968. 1.3020 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  969. 1.3030 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  970. 2.6000 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  971. 3.6400 2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  972. 2.5980 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  973. 3.8960 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  974. 5.1960 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  975. 3.1240 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  976. 4.6660 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  977. 1.2980 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  978. 1.2970 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  979. 6.4940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  980. 7.7940 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  981. 9.0920 -0.7610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  982. 9.0910 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  983. 10.3890 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  984. 10.3870 -4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  985. 9.1870 -4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  986. 10.3860 -5.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  987. 11.5870 -4.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  988. 11.6890 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  989. 12.2880 -3.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  990. 12.7290 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  991. 11.0900 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  992. 11.4280 -3.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  993. 7.9090 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  994. 8.6790 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  995. 9.0920 0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  996. 7.7960 1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  997. 6.4920 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  998. 10.3920 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  999. 10.3940 1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1000. 11.6940 2.2360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  1001. 10.6550 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1002. 12.9920 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1003. 14.2920 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1004. 15.5900 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1005. 13.5220 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1006. 15.0640 3.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1007. 12.2200 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1008. 13.7620 0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1009. 9.3560 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1010. 11.6900 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1011. 11.6960 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1012. 10.3980 4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1013. 10.3990 5.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1014. 9.9860 3.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1015. 9.2160 4.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1016. 12.9960 4.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1017. 16.8900 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1018. 16.8920 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1019. 18.1880 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1020. 19.2280 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1021. 18.1860 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1022. 19.2250 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1023. 16.8870 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1024. 16.8850 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1025. 15.5880 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1026. 14.5480 -0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1027. 9.1010 6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1028. 9.1030 8.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1029. 10.3030 8.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1030. 9.1040 9.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1031. 7.9030 8.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1032. 8.6890 5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1033. 7.9200 6.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1034. 1 14 2 0 0 0 0
  1035. 1 3 1 0 0 0 0
  1036. 1 2 1 0 0 0 0
  1037. 3 4 1 0 0 0 0
  1038. 3 5 2 0 0 0 0
  1039. 5 7 1 0 0 0 0
  1040. 5 6 1 0 0 0 0
  1041. 7 9 2 0 0 0 0
  1042. 7 8 1 0 0 0 0
  1043. 9 14 1 0 0 0 0
  1044. 9 10 1 0 0 0 0
  1045. 10 12 1 0 0 0 0
  1046. 10 11 1 0 0 0 0
  1047. 10 13 1 0 0 0 0
  1048. 11 16 1 0 0 0 0
  1049. 14 15 1 0 0 0 0
  1050. 16 17 1 0 0 0 0
  1051. 16 34 2 0 0 0 0
  1052. 17 18 1 0 0 0 0
  1053. 17 33 1 0 0 0 0
  1054. 18 32 1 0 0 0 0
  1055. 18 19 1 0 0 0 0
  1056. 18 35 1 0 0 0 0
  1057. 19 30 1 0 0 0 0
  1058. 19 20 1 0 0 0 0
  1059. 19 31 1 0 0 0 0
  1060. 20 25 1 0 0 0 0
  1061. 20 21 1 0 0 0 0
  1062. 20 29 1 0 0 0 0
  1063. 21 23 1 0 0 0 0
  1064. 21 22 1 0 0 0 0
  1065. 21 24 1 0 0 0 0
  1066. 25 27 1 0 0 0 0
  1067. 25 26 1 0 0 0 0
  1068. 25 28 1 0 0 0 0
  1069. 35 36 1 0 0 0 0
  1070. 35 47 2 0 0 0 0
  1071. 36 37 1 0 0 0 0
  1072. 36 46 1 0 0 0 0
  1073. 37 39 1 0 0 0 0
  1074. 37 38 1 0 0 0 0
  1075. 37 48 1 0 0 0 0
  1076. 39 44 1 0 0 0 0
  1077. 39 40 1 0 0 0 0
  1078. 39 45 1 0 0 0 0
  1079. 40 42 1 0 0 0 0
  1080. 40 41 1 0 0 0 0
  1081. 40 43 1 0 0 0 0
  1082. 41 54 1 0 0 0 0
  1083. 41 62 2 0 0 0 0
  1084. 48 49 1 0 0 0 0
  1085. 48 53 2 0 0 0 0
  1086. 49 51 1 0 0 0 0
  1087. 49 50 1 0 0 0 0
  1088. 49 52 1 0 0 0 0
  1089. 50 64 1 0 0 0 0
  1090. 54 55 1 0 0 0 0
  1091. 54 56 2 0 0 0 0
  1092. 56 57 1 0 0 0 0
  1093. 56 58 1 0 0 0 0
  1094. 58 59 1 0 0 0 0
  1095. 58 60 2 0 0 0 0
  1096. 60 61 1 0 0 0 0
  1097. 60 62 1 0 0 0 0
  1098. 62 63 1 0 0 0 0
  1099. 64 69 1 0 0 0 0
  1100. 64 65 1 0 0 0 0
  1101. 64 70 1 0 0 0 0
  1102. 65 67 1 0 0 0 0
  1103. 65 66 1 0 0 0 0
  1104. 65 68 1 0 0 0 0
  1105. M END
  1106. > <ID>
  1107. Men_13
  1108. > <Cathepsin L nM>
  1109. 16700
  1110. > <Cathepsin B nM>
  1111. 150000
  1112. > <FP:MACCS>
  1113. 23 54 72 74 79 86 90 92 95 97 104 106 109 110 111 114 115 116 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
  1114. $$$$
  1115. Tri_04
  1116. MOE2005 2D
  1117. 38 38 0 0 1 0 0 0 0 0999 V2000
  1118. 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1119. -0.6040 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1120. 1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1121. 2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1122. 2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1123. 3.4560 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1124. 1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1125. 2.1160 -3.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1126. 0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1127. -0.7330 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1128. 0.3960 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1129. -0.9360 -5.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
  1130. -2.2330 -3.9070 0.0000

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