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  1. 23874_ChemDiv_000A-0528
  2. -OEChem-01281016552D
  3.  
  4. 25 28 0 0 0 0 0 0 0999 V2000
  5. 2.0380 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6. 3.0380 -0.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7. 3.5080 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  8. 2.9500 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  9. 1.9830 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  10. 1.5250 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  11. 1.4540 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  12. 1.8830 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  13. 2.9000 2.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  14. 3.3960 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  15. 4.5130 0.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  16. 1.5630 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  17. 0.5580 -1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  18. 0.0710 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  19. -0.9500 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  20. -1.4790 -1.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  21. -0.9830 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  22. 0.0290 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  23. -2.4750 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  24. -2.9880 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  25. -4.0040 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  26. -4.5170 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  27. -3.9960 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  28. -2.9880 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  29. 2.0790 -2.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  30. 1 2 1 0 0 0 0
  31. 1 6 2 0 0 0 0
  32. 1 12 1 0 0 0 0
  33. 2 3 1 0 0 0 0
  34. 3 4 1 0 0 0 0
  35. 3 11 2 0 0 0 0
  36. 4 5 1 0 0 0 0
  37. 4 10 2 0 0 0 0
  38. 5 6 1 0 0 0 0
  39. 5 7 2 0 0 0 0
  40. 7 8 1 0 0 0 0
  41. 8 9 2 0 0 0 0
  42. 9 10 1 0 0 0 0
  43. 12 13 1 0 0 0 0
  44. 12 25 2 0 0 0 0
  45. 13 14 1 0 0 0 0
  46. 13 18 1 0 0 0 0
  47. 14 15 1 0 0 0 0
  48. 15 16 1 0 0 0 0
  49. 16 17 1 0 0 0 0
  50. 16 19 1 0 0 0 0
  51. 17 18 1 0 0 0 0
  52. 19 20 1 0 0 0 0
  53. 19 24 2 0 0 0 0
  54. 20 21 2 0 0 0 0
  55. 21 22 1 0 0 0 0
  56. 22 23 2 0 0 0 0
  57. 23 24 1 0 0 0 0
  58. M END
  59. > <Comp_ID>
  60. 23874
  61.  
  62. > <Orign>
  63. ChemDiv
  64.  
  65. > <PlateID_384>
  66. 69
  67.  
  68. > <Barcode_384>
  69. CDI06-84-FMP01-00001
  70.  
  71. > <Mol_Weight>
  72. 334.375
  73.  
  74. > <ID_Number>
  75. 000A-0528
  76.  
  77. > <PosID_384>
  78. B01
  79.  
  80. > <H_acceptor>
  81. 3
  82.  
  83. > <H_donor>
  84. 0
  85.  
  86. > <Lipinski_5>
  87. TRUE
  88.  
  89. > <Lipinski_violations>
  90. 0
  91.  
  92. > <Polarizability>
  93. 36.797
  94.  
  95. > <logP>
  96. 2.6475
  97.  
  98. > <logSw>
  99. -4.1337
  100.  
  101. $$$$
  102. 23876_ChemDiv_000A-0530
  103. -OEChem-01281016552D
  104.  
  105. 22 25 0 1 0 0 0 0 0999 V2000
  106. -1.2920 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  107. -1.2920 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  108. -0.4250 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  109. 0.4420 0.5210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  110. 0.4420 -0.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  111. -0.4250 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  112. -0.4250 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  113. -1.2920 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  114. -2.1580 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  115. -2.1580 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  116. -3.0250 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  117. -3.8920 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  118. -3.8920 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  119. -3.0250 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  120. 1.3130 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  121. 2.1790 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  122. 3.0460 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  123. 3.8880 0.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  124. 3.0670 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  125. 2.2000 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  126. 1.3290 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  127. -2.1580 1.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  128. 1 2 1 0 0 0 0
  129. 1 6 2 0 0 0 0
  130. 1 10 1 0 0 0 0
  131. 2 3 1 0 0 0 0
  132. 2 22 2 0 0 0 0
  133. 3 4 1 0 0 0 0
  134. 4 5 1 0 0 0 0
  135. 4 15 1 0 0 0 0
  136. 5 6 1 0 0 0 0
  137. 6 7 1 0 0 0 0
  138. 7 8 2 0 0 0 0
  139. 8 9 1 0 0 0 0
  140. 9 10 1 0 0 0 0
  141. 9 14 2 0 0 0 0
  142. 10 11 2 0 0 0 0
  143. 11 12 1 0 0 0 0
  144. 12 13 2 0 0 0 0
  145. 13 14 1 0 0 0 0
  146. 15 16 1 0 0 0 0
  147. 15 21 2 0 0 0 0
  148. 16 17 2 0 0 0 0
  149. 17 18 1 0 0 0 0
  150. 17 19 1 0 0 0 0
  151. 19 20 2 0 0 0 0
  152. 20 21 1 0 0 0 0
  153. M END
  154. > <Comp_ID>
  155. 23876
  156.  
  157. > <Orign>
  158. ChemDiv
  159.  
  160. > <PlateID_384>
  161. 69
  162.  
  163. > <Barcode_384>
  164. CDI06-84-FMP01-00001
  165.  
  166. > <Mol_Weight>
  167. 289.334
  168.  
  169. > <ID_Number>
  170. 000A-0530
  171.  
  172. > <PosID_384>
  173. D01
  174.  
  175. > <H_acceptor>
  176. 2
  177.  
  178. > <H_donor>
  179. 2
  180.  
  181. > <Lipinski_5>
  182. TRUE
  183.  
  184. > <Lipinski_violations>
  185. 0
  186.  
  187. > <Polarizability>
  188. 34.295
  189.  
  190. > <logP>
  191. 3.2881
  192.  
  193. > <logSw>
  194. -4.4944
  195.  
  196. $$$$
  197. 23877_ChemDiv_000A-0018
  198. -OEChem-01281016552D
  199.  
  200. 24 26 0 0 0 0 0 0 0999 V2000
  201. -0.4080 0.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  202. -0.4080 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  203. 0.4540 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  204. 1.3080 -0.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  205. 2.1710 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  206. 2.1710 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  207. 3.0500 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  208. 3.9000 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  209. 4.7630 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  210. 4.7630 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  211. 3.9000 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  212. 3.0500 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  213. 1.3080 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  214. 0.4540 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  215. 0.4540 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  216. -1.2880 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  217. -1.2880 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  218. -2.1630 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  219. -3.0420 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  220. -3.8960 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  221. -4.7670 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  222. -4.7670 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  223. -3.8960 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  224. -3.0420 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  225. 1 2 1 0 0 0 0
  226. 1 14 1 0 0 0 0
  227. 1 17 1 0 0 0 0
  228. 2 3 1 0 0 0 0
  229. 2 16 2 0 0 0 0
  230. 3 4 1 0 0 0 0
  231. 4 5 1 0 0 0 0
  232. 4 13 1 0 0 0 0
  233. 5 6 2 0 0 0 0
  234. 5 7 1 0 0 0 0
  235. 7 8 1 0 0 0 0
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  237. 8 9 1 0 0 0 0
  238. 9 10 1 0 0 0 0
  239. 10 11 1 0 0 0 0
  240. 11 12 1 0 0 0 0
  241. 13 14 1 0 0 0 0
  242. 14 15 2 0 0 0 0
  243. 17 18 1 0 0 0 0
  244. 18 19 1 0 0 0 0
  245. 19 20 1 0 0 0 0
  246. 19 24 2 0 0 0 0
  247. 20 21 2 0 0 0 0
  248. 21 22 1 0 0 0 0
  249. 22 23 2 0 0 0 0
  250. 23 24 1 0 0 0 0
  251. M END
  252. > <Comp_ID>
  253. 23877
  254.  
  255. > <Orign>
  256. ChemDiv
  257.  
  258. > <PlateID_384>
  259. 69
  260.  
  261. > <Barcode_384>
  262. CDI06-84-FMP01-00001
  263.  
  264. > <Mol_Weight>
  265. 328.412
  266.  
  267. > <ID_Number>
  268. 000A-0018
  269.  
  270. > <PosID_384>
  271. E01
  272.  
  273. > <H_acceptor>
  274. 3
  275.  
  276. > <H_donor>
  277. 0
  278.  
  279. > <Lipinski_5>
  280. TRUE
  281.  
  282. > <Lipinski_violations>
  283. 0
  284.  
  285. > <Polarizability>
  286. 35.953
  287.  
  288. > <logP>
  289. 2.8711
  290.  
  291. > <logSw>
  292. -2.22735
  293.  
  294. $$$$
  295. 23878_ChemDiv_000A-0531
  296. -OEChem-01281016552D
  297.  
  298. 20 21 0 0 0 0 0 0 0999 V2000
  299. -1.8540 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  300. -1.8540 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  301. -0.9830 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  302. -0.1210 0.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  303. -0.1210 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  304. -0.9830 2.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  305. -0.9830 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  306. 0.7420 2.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  307. 0.7420 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  308. 0.7290 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  309. 1.5750 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  310. 1.5750 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  311. 2.4380 -2.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  312. 3.3960 -2.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  313. 2.4210 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  314. -0.9830 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  315. -2.7830 0.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  316. -3.4000 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  317. -2.8040 2.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  318. -3.0630 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  319. 1 2 2 0 0 0 0
  320. 1 6 1 0 0 0 0
  321. 1 19 1 0 0 0 0
  322. 2 3 1 0 0 0 0
  323. 2 17 1 0 0 0 0
  324. 3 4 1 0 0 0 0
  325. 3 16 2 0 0 0 0
  326. 4 5 1 0 0 0 0
  327. 4 9 1 0 0 0 0
  328. 5 6 1 0 0 0 0
  329. 5 8 2 0 0 0 0
  330. 6 7 1 0 0 0 0
  331. 9 10 1 0 0 0 0
  332. 10 11 1 0 0 0 0
  333. 11 12 1 0 0 0 0
  334. 12 13 1 0 0 0 0
  335. 13 14 2 0 0 0 0
  336. 13 15 1 0 0 0 0
  337. 17 18 1 0 0 0 0
  338. 17 20 1 0 0 0 0
  339. 18 19 2 0 0 0 0
  340. M END
  341. > <Comp_ID>
  342. 23878
  343.  
  344. > <Orign>
  345. ChemDiv
  346.  
  347. > <PlateID_384>
  348. 69
  349.  
  350. > <Barcode_384>
  351. CDI06-84-FMP01-00001
  352.  
  353. > <Mol_Weight>
  354. 278.312
  355.  
  356. > <ID_Number>
  357. 000A-0531
  358.  
  359. > <PosID_384>
  360. F01
  361.  
  362. > <H_acceptor>
  363. 3
  364.  
  365. > <H_donor>
  366. 0
  367.  
  368. > <Lipinski_5>
  369. TRUE
  370.  
  371. > <Lipinski_violations>
  372. 0
  373.  
  374. > <Polarizability>
  375. 28.512
  376.  
  377. > <logP>
  378. 0.32787
  379.  
  380. > <logSw>
  381. -0.96974
  382.  
  383. $$$$
  384. 23880_ChemDiv_000A-0570
  385. -OEChem-01281016552D
  386.  
  387. 22 23 0 0 0 0 0 0 0999 V2000
  388. -1.5170 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  389. -0.6540 -0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  390. 0.1500 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  391. 0.1540 0.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  392. -1.5170 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  393. -2.3250 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  394. -3.1500 0.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  395. -3.1500 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  396. -2.3250 -0.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  397. -2.3250 -1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  398. -4.0000 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  399. -2.3250 1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  400. 1.0790 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  401. 1.9500 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  402. 2.8170 1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  403. 3.6880 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  404. 0.8330 -1.1330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  405. 1.7630 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  406. 2.4460 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  407. 3.3330 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  408. 3.5670 -0.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  409. 3.9960 -1.9630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  410. 1 2 1 0 0 0 0
  411. 1 5 2 0 0 0 0
  412. 1 9 1 0 0 0 0
  413. 2 3 2 0 0 0 0
  414. 3 4 1 0 0 0 0
  415. 3 17 1 0 0 0 0
  416. 4 5 1 0 0 0 0
  417. 4 13 1 0 0 0 0
  418. 5 6 1 0 0 0 0
  419. 6 7 1 0 0 0 0
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  424. 9 10 1 0 0 0 0
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  426. 14 15 1 0 0 0 0
  427. 15 16 1 0 0 0 0
  428. 17 18 1 0 0 0 0
  429. 18 19 1 0 0 0 0
  430. 19 20 1 0 0 0 0
  431. 20 21 2 0 0 0 0
  432. 20 22 1 0 0 0 0
  433. M CHG 1 22 -1
  434. M END
  435. > <Comp_ID>
  436. 23880
  437.  
  438. > <Orign>
  439. ChemDiv
  440.  
  441. > <PlateID_384>
  442. 69
  443.  
  444. > <Barcode_384>
  445. CDI06-84-FMP01-00001
  446.  
  447. > <Mol_Weight>
  448. 328.349
  449.  
  450. > <ID_Number>
  451. 000A-0570
  452.  
  453. > <PosID_384>
  454. H01
  455.  
  456. > <H_acceptor>
  457. 7
  458.  
  459. > <H_donor>
  460. 2
  461.  
  462. > <Lipinski_5>
  463. TRUE
  464.  
  465. > <Lipinski_violations>
  466. 0
  467.  
  468. > <Polarizability>
  469. 30.951
  470.  
  471. > <logP>
  472. 0.8756
  473.  
  474. > <logSw>
  475. 3.4466
  476.  
  477. $$$$
  478. 23884_ChemDiv_1863-1069
  479. -OEChem-01281016552D
  480.  
  481. 20 21 0 0 0 0 0 0 0999 V2000
  482. -0.9790 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  483. -0.9790 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  484. -1.8330 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  485. -2.7040 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  486. -2.7040 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  487. -1.8330 -1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  488. -1.8330 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  489. -3.5580 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  490. -1.8330 1.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  491. -0.0290 0.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  492. 0.5500 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  493. -0.0290 -1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  494. 1.5460 -0.2540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  495. 2.0420 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  496. 3.0290 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  497. 3.4830 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  498. 3.5540 -1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  499. 0.3000 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  500. 1.2920 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  501. -0.3580 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  502. 1 2 2 0 0 0 0
  503. 1 6 1 0 0 0 0
  504. 1 12 1 0 0 0 0
  505. 2 3 1 0 0 0 0
  506. 2 10 1 0 0 0 0
  507. 3 4 1 0 0 0 0
  508. 3 9 2 0 0 0 0
  509. 4 5 1 0 0 0 0
  510. 5 6 1 0 0 0 0
  511. 5 8 2 0 0 0 0
  512. 6 7 1 0 0 0 0
  513. 10 11 1 0 0 0 0
  514. 10 18 1 0 0 0 0
  515. 11 12 2 0 0 0 0
  516. 11 13 1 0 0 0 0
  517. 13 14 1 0 0 0 0
  518. 14 15 1 0 0 0 0
  519. 15 16 2 0 0 0 0
  520. 15 17 1 0 0 0 0
  521. 18 19 1 0 0 0 0
  522. 18 20 1 0 0 0 0
  523. M END
  524. > <Comp_ID>
  525. 23884
  526.  
  527. > <Orign>
  528. ChemDiv
  529.  
  530. > <PlateID_384>
  531. 69
  532.  
  533. > <Barcode_384>
  534. CDI06-84-FMP01-00001
  535.  
  536. > <Mol_Weight>
  537. 297.339
  538.  
  539. > <ID_Number>
  540. 1863-1069
  541.  
  542. > <PosID_384>
  543. L01
  544.  
  545. > <H_acceptor>
  546. 3
  547.  
  548. > <H_donor>
  549. 3
  550.  
  551. > <Lipinski_5>
  552. TRUE
  553.  
  554. > <Lipinski_violations>
  555. 0
  556.  
  557. > <Polarizability>
  558. 29.319
  559.  
  560. > <logP>
  561. -0.10794
  562.  
  563. > <logSw>
  564. 2.51732
  565.  
  566. $$$$
  567. 23890_ChemDiv_C066-4409
  568. -OEChem-01281016552D
  569.  
  570. 18 19 0 0 0 0 0 0 0999 V2000
  571. -0.0290 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  572. 0.8460 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  573. 0.8420 0.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  574. -0.0290 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  575. -0.8920 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  576. -0.8960 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  577. -1.7580 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  578. -2.6210 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  579. -2.6210 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  580. -1.7580 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  581. -0.0290 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  582. 1.7040 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  583. 1.6920 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  584. 0.9830 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  585. 2.6170 2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  586. -0.0290 -2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  587. 0.8330 -2.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  588. -0.8920 -2.6040 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  589. 1 2 2 0 0 0 0
  590. 1 6 1 0 0 0 0
  591. 1 16 1 0 0 0 0
  592. 2 3 1 0 0 0 0
  593. 3 4 1 0 0 0 0
  594. 3 12 1 0 0 0 0
  595. 4 5 1 0 0 0 0
  596. 4 11 2 0 0 0 0
  597. 5 6 1 0 0 0 0
  598. 5 10 2 0 0 0 0
  599. 6 7 2 0 0 0 0
  600. 7 8 1 0 0 0 0
  601. 8 9 2 0 0 0 0
  602. 9 10 1 0 0 0 0
  603. 12 13 1 0 0 0 0
  604. 13 14 1 0 0 0 0
  605. 13 15 1 0 0 0 0
  606. 16 17 2 0 0 0 0
  607. 16 18 1 0 0 0 0
  608. M CHG 1 18 -1
  609. M END
  610. > <Comp_ID>
  611. 23890
  612.  
  613. > <Orign>
  614. ChemDiv
  615.  
  616. > <PlateID_384>
  617. 69
  618.  
  619. > <Barcode_384>
  620. CDI06-84-FMP01-00001
  621.  
  622. > <Mol_Weight>
  623. 245.278
  624.  
  625. > <ID_Number>
  626. C066-4409
  627.  
  628. > <PosID_384>
  629. B02
  630.  
  631. > <H_acceptor>
  632. 3
  633.  
  634. > <H_donor>
  635. 1
  636.  
  637. > <Lipinski_5>
  638. TRUE
  639.  
  640. > <Lipinski_violations>
  641. 0
  642.  
  643. > <Polarizability>
  644. 26.434
  645.  
  646. > <logP>
  647. 1.6891
  648.  
  649. > <logSw>
  650. -4.0651
  651.  
  652. $$$$
  653. 23894_ChemDiv_000A-0301
  654. -OEChem-01281016552D
  655.  
  656. 21 24 0 0 0 0 0 0 0999 V2000
  657. 0.7080 -1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  658. 0.0880 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  659. 0.3630 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  660. 1.3290 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  661. 2.0290 -0.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  662. 1.7500 -1.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  663. 2.5540 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  664. 1.6080 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  665. 0.9210 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  666. -0.0380 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  667. -0.3210 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  668. -1.3130 0.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  669. 0.3630 2.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  670. 1.7500 2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  671. -0.8170 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  672. -0.7580 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  673. 0.1420 -2.5170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  674. -1.5920 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  675. -2.5000 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  676. -2.5580 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  677. -1.7210 -0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  678. 1 2 1 0 0 0 0
  679. 1 6 2 0 0 0 0
  680. 1 17 1 0 0 0 0
  681. 2 3 2 0 0 0 0
  682. 2 15 1 0 0 0 0
  683. 3 4 1 0 0 0 0
  684. 3 11 1 0 0 0 0
  685. 4 5 2 0 0 0 0
  686. 4 8 1 0 0 0 0
  687. 5 6 1 0 0 0 0
  688. 6 7 1 0 0 0 0
  689. 8 9 1 0 0 0 0
  690. 9 10 1 0 0 0 0
  691. 9 13 1 0 0 0 0
  692. 9 14 1 0 0 0 0
  693. 10 11 1 0 0 0 0
  694. 11 12 2 0 0 0 0
  695. 15 16 1 0 0 0 0
  696. 15 21 2 0 0 0 0
  697. 16 17 1 0 0 0 0
  698. 16 18 2 0 0 0 0
  699. 18 19 1 0 0 0 0
  700. 19 20 2 0 0 0 0
  701. 20 21 1 0 0 0 0
  702. M END
  703. > <Comp_ID>
  704. 23894
  705.  
  706. > <Orign>
  707. ChemDiv
  708.  
  709. > <PlateID_384>
  710. 69
  711.  
  712. > <Barcode_384>
  713. CDI06-84-FMP01-00001
  714.  
  715. > <Mol_Weight>
  716. 278.355
  717.  
  718. > <ID_Number>
  719. 000A-0301
  720.  
  721. > <PosID_384>
  722. F02
  723.  
  724. > <H_acceptor>
  725. 2
  726.  
  727. > <H_donor>
  728. 1
  729.  
  730. > <Lipinski_5>
  731. TRUE
  732.  
  733. > <Lipinski_violations>
  734. 0
  735.  
  736. > <Polarizability>
  737. 33.974
  738.  
  739. > <logP>
  740. 3.4418
  741.  
  742. > <logSw>
  743. -4.5757
  744.  
  745. $$$$
  746. 23897_ChemDiv_6393-0026
  747. -OEChem-01281016552D
  748.  
  749. 21 24 0 0 0 0 0 0 0999 V2000
  750. 0.4130 -1.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  751. 0.4130 -0.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  752. -0.4380 0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  753. -1.2790 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  754. -1.2790 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  755. -0.4380 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  756. -0.4380 -2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  757. -2.1210 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  758. -2.9630 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  759. -2.9630 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  760. -2.1210 0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  761. -1.9130 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  762. -0.6460 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  763. -0.1580 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  764. -0.6460 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  765. -1.9130 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  766. -2.4000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  767. 1.2630 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  768. 2.1130 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  769. 2.1170 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  770. 2.9580 -1.8210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  771. 1 2 1 0 0 0 0
  772. 1 6 1 0 0 0 0
  773. 1 18 1 0 0 0 0
  774. 2 3 2 0 0 0 0
  775. 3 4 1 0 0 0 0
  776. 3 13 1 0 0 0 0
  777. 4 5 1 0 0 0 0
  778. 4 11 2 0 0 0 0
  779. 5 6 1 0 0 0 0
  780. 5 8 2 0 0 0 0
  781. 6 7 2 0 0 0 0
  782. 8 9 1 0 0 0 0
  783. 9 10 2 0 0 0 0
  784. 10 11 1 0 0 0 0
  785. 11 12 1 0 0 0 0
  786. 12 13 1 0 0 0 0
  787. 12 17 2 0 0 0 0
  788. 13 14 2 0 0 0 0
  789. 14 15 1 0 0 0 0
  790. 15 16 2 0 0 0 0
  791. 16 17 1 0 0 0 0
  792. 18 19 1 0 0 0 0
  793. 19 20 2 0 0 0 0
  794. 19 21 1 0 0 0 0
  795. M CHG 1 21 -1
  796. M END
  797. > <Comp_ID>
  798. 23897
  799.  
  800. > <Orign>
  801. ChemDiv
  802.  
  803. > <PlateID_384>
  804. 69
  805.  
  806. > <Barcode_384>
  807. CDI06-84-FMP01-00001
  808.  
  809. > <Mol_Weight>
  810. 278.267
  811.  
  812. > <ID_Number>
  813. 6393-0026
  814.  
  815. > <PosID_384>
  816. I02
  817.  
  818. > <H_acceptor>
  819. 4
  820.  
  821. > <H_donor>
  822. 1
  823.  
  824. > <Lipinski_5>
  825. TRUE
  826.  
  827. > <Lipinski_violations>
  828. 0
  829.  
  830. > <Polarizability>
  831. 29.166
  832.  
  833. > <logP>
  834. 1.9778
  835.  
  836. > <logSw>
  837. 0.5506
  838.  
  839. $$$$
  840. 23899_ChemDiv_6434-3527
  841. -OEChem-01281016552D
  842.  
  843. 28 31 0 0 0 0 0 0 0999 V2000
  844. 1.2960 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  845. 1.2960 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  846. 0.4210 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  847. -0.4420 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  848. -0.4420 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  849. 0.4210 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  850. 0.4330 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  851. -0.4420 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  852. -0.4420 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  853. 0.4210 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  854. 0.4210 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  855. -0.4420 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  856. -0.4420 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  857. 0.4210 3.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  858. 1.3000 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  859. 2.1540 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  860. 2.1630 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  861. 1.2960 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  862. 0.4210 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  863. -1.3040 3.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  864. 1.2960 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  865. 1.2960 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  866. -1.3040 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  867. -2.1670 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  868. -2.1670 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  869. -1.3040 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  870. 0.4210 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  871. 2.1630 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  872. 1 2 1 0 0 0 0
  873. 1 6 2 0 0 0 0
  874. 2 3 1 0 0 0 0
  875. 2 28 1 0 0 0 0
  876. 3 4 1 0 0 0 0
  877. 3 27 2 0 0 0 0
  878. 4 5 1 0 0 0 0
  879. 4 26 2 0 0 0 0
  880. 5 6 1 0 0 0 0
  881. 5 23 2 0 0 0 0
  882. 6 7 1 0 0 0 0
  883. 7 8 1 0 0 0 0
  884. 7 22 2 0 0 0 0
  885. 8 9 2 0 0 0 0
  886. 9 10 1 0 0 0 0
  887. 10 11 1 0 0 0 0
  888. 10 21 2 0 0 0 0
  889. 11 12 1 0 0 0 0
  890. 12 13 1 0 0 0 0
  891. 13 14 1 0 0 0 0
  892. 13 20 2 0 0 0 0
  893. 14 15 1 0 0 0 0
  894. 14 19 1 0 0 0 0
  895. 15 16 1 0 0 0 0
  896. 16 17 1 0 0 0 0
  897. 17 18 1 0 0 0 0
  898. 18 19 1 0 0 0 0
  899. 21 22 1 0 0 0 0
  900. 23 24 1 0 0 0 0
  901. 24 25 2 0 0 0 0
  902. 25 26 1 0 0 0 0
  903. M END
  904. > <Comp_ID>
  905. 23899
  906.  
  907. > <Orign>
  908. ChemDiv
  909.  
  910. > <PlateID_384>
  911. 69
  912.  
  913. > <Barcode_384>
  914. CDI06-84-FMP01-00001
  915.  
  916. > <Mol_Weight>
  917. 377.444
  918.  
  919. > <ID_Number>
  920. 6434-3527
  921.  
  922. > <PosID_384>
  923. K02
  924.  
  925. > <H_acceptor>
  926. 4
  927.  
  928. > <H_donor>
  929. 0
  930.  
  931. > <Lipinski_5>
  932. TRUE
  933.  
  934. > <Lipinski_violations>
  935. 0
  936.  
  937. > <Polarizability>
  938. 41.653
  939.  
  940. > <logP>
  941. 2.9998
  942.  
  943. > <logSw>
  944. -2.99003
  945.  
  946. $$$$
  947. 23901_ChemDiv_6434-3542
  948. -OEChem-01281016552D
  949.  
  950. 27 30 0 0 0 0 0 0 0999 V2000
  951. 1.6630 -2.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  952. 1.6630 -3.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  953. 0.7880 -4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  954. -0.0790 -3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  955. -0.0790 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  956. 0.7880 -2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  957. 0.7960 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  958. -0.0790 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  959. -0.0790 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  960. 0.7880 0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  961. 0.7880 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  962. -0.0790 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  963. -0.0790 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  964. -0.9420 3.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  965. -1.8040 3.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  966. -2.5330 4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  967. -2.1250 5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  968. -1.1460 4.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  969. 0.7880 3.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  970. 1.6630 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  971. 1.6630 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  972. -0.9420 -2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  973. -1.8040 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  974. -1.8040 -3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  975. -0.9420 -4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  976. 0.7880 -5.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  977. 2.5290 -4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  978. 1 2 1 0 0 0 0
  979. 1 6 2 0 0 0 0
  980. 2 3 1 0 0 0 0
  981. 2 27 1 0 0 0 0
  982. 3 4 1 0 0 0 0
  983. 3 26 2 0 0 0 0
  984. 4 5 1 0 0 0 0
  985. 4 25 2 0 0 0 0
  986. 5 6 1 0 0 0 0
  987. 5 22 2 0 0 0 0
  988. 6 7 1 0 0 0 0
  989. 7 8 1 0 0 0 0
  990. 7 21 2 0 0 0 0
  991. 8 9 2 0 0 0 0
  992. 9 10 1 0 0 0 0
  993. 10 11 1 0 0 0 0
  994. 10 20 2 0 0 0 0
  995. 11 12 1 0 0 0 0
  996. 12 13 1 0 0 0 0
  997. 13 14 1 0 0 0 0
  998. 13 19 2 0 0 0 0
  999. 14 15 1 0 0 0 0
  1000. 14 18 1 0 0 0 0
  1001. 15 16 1 0 0 0 0
  1002. 16 17 1 0 0 0 0
  1003. 17 18 1 0 0 0 0
  1004. 20 21 1 0 0 0 0
  1005. 22 23 1 0 0 0 0
  1006. 23 24 2 0 0 0 0
  1007. 24 25 1 0 0 0 0
  1008. M END
  1009. > <Comp_ID>
  1010. 23901
  1011.  
  1012. > <Orign>
  1013. ChemDiv
  1014.  
  1015. > <PlateID_384>
  1016. 69
  1017.  
  1018. > <Barcode_384>
  1019. CDI06-84-FMP01-00001
  1020.  
  1021. > <Mol_Weight>
  1022. 363.417
  1023.  
  1024. > <ID_Number>
  1025. 6434-3542
  1026.  
  1027. > <PosID_384>
  1028. M02
  1029.  
  1030. > <H_acceptor>
  1031. 4
  1032.  
  1033. > <H_donor>
  1034. 0
  1035.  
  1036. > <Lipinski_5>
  1037. TRUE
  1038.  
  1039. > <Lipinski_violations>
  1040. 0
  1041.  
  1042. > <Polarizability>
  1043. 39.818
  1044.  
  1045. > <logP>
  1046. 2.5436
  1047.  
  1048. > <logSw>
  1049. -3.7553
  1050.  
  1051. $$$$
  1052. 23903_ChemDiv_6434-3545
  1053. -OEChem-01281016552D
  1054.  
  1055. 29 32 0 0 0 0 0 0 0999 V2000
  1056. 2.1540 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1057. 2.1540 -3.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1058. 1.2830 -4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1059. 0.4210 -3.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1060. 0.4210 -2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1061. 1.2830 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1062. 1.2920 -1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1063. 0.4210 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1064. 0.4210 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1065. 1.2830 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1066. 1.2830 1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1067. 0.4210 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1068. 0.4210 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1069. -0.4420 3.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1070. -0.4250 4.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1071. -1.2880 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1072. -2.1630 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1073. -2.1630 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1074. -1.3040 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1075. -3.0250 5.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1076. 1.2830 3.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1077. 2.1540 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1078. 2.1540 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1079. -0.4420 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1080. -1.3040 -2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1081. -1.3040 -3.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1082. -0.4420 -4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1083. 1.2830 -5.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1084. 3.0210 -4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1085. 1 2 1 0 0 0 0
  1086. 1 6 2 0 0 0 0
  1087. 2 3 1 0 0 0 0
  1088. 2 29 1 0 0 0 0
  1089. 3 4 1 0 0 0 0
  1090. 3 28 2 0 0 0 0
  1091. 4 5 1 0 0 0 0
  1092. 4 27 2 0 0 0 0
  1093. 5 6 1 0 0 0 0
  1094. 5 24 2 0 0 0 0
  1095. 6 7 1 0 0 0 0
  1096. 7 8 1 0 0 0 0
  1097. 7 23 2 0 0 0 0
  1098. 8 9 2 0 0 0 0
  1099. 9 10 1 0 0 0 0
  1100. 10 11 1 0 0 0 0
  1101. 10 22 2 0 0 0 0
  1102. 11 12 1 0 0 0 0
  1103. 12 13 1 0 0 0 0
  1104. 13 14 1 0 0 0 0
  1105. 13 21 2 0 0 0 0
  1106. 14 15 1 0 0 0 0
  1107. 14 19 1 0 0 0 0
  1108. 15 16 1 0 0 0 0
  1109. 16 17 1 0 0 0 0
  1110. 17 18 1 0 0 0 0
  1111. 17 20 1 0 0 0 0
  1112. 18 19 1 0 0 0 0
  1113. 22 23 1 0 0 0 0
  1114. 24 25 1 0 0 0 0
  1115. 25 26 2 0 0 0 0
  1116. 26 27 1 0 0 0 0
  1117. M END
  1118. > <Comp_ID>
  1119. 23903
  1120.  
  1121. > <Orign>
  1122. ChemDiv
  1123.  
  1124. > <PlateID_384>
  1125. 69
  1126.  
  1127. > <Barcode_384>
  1128. CDI06-84-FMP01-00001
  1129.  
  1130. > <Mol_Weight>
  1131. 391.471
  1132.  
  1133. > <ID_Number>
  1134. 6434-3545
  1135.  
  1136. > <PosID_384>
  1137. O02
  1138.  
  1139. > <H_acceptor>
  1140. 4
  1141.  
  1142. > <H_donor>
  1143. 0
  1144.  
  1145. > <Lipinski_5>
  1146. TRUE
  1147.  
  1148. > <Lipinski_violations>
  1149. 0
  1150.  
  1151. > <Polarizability>
  1152. 43.488
  1153.  
  1154. > <logP>
  1155. 3.2516
  1156.  
  1157. > <logSw>
  1158. -3.9089
  1159.  
  1160. $$$$
  1161. 23906_ChemDiv_8011-9692
  1162. -OEChem-01281016552D
  1163.  
  1164. 15 16 0 0 0 0 0 0 0999 V2000
  1165. -1.1830 0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1166. -0.7460 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1167. 0.2170 -0.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1168. 0.6960 0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1169. 0.2330 1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1170. 1.6920 0.4250 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
  1171. 0.7040 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1172. 1.6630 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1173. 2.1380 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1174. 2.6250 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1175. -1.2250 -1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1176. -2.1710 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1177. -2.6290 -0.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1178. -2.1500 0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1179. -2.6290 1.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1180. 1 2 2 0 0 0 0
  1181. 1 5 1 0 0 0 0
  1182. 1 14 1 0 0 0 0
  1183. 2 3 1 0 0 0 0
  1184. 2 11 1 0 0 0 0
  1185. 3 4 1 0 0 0 0
  1186. 3 7 1 0 0 0 0
  1187. 4 5 2 0 0 0 0
  1188. 4 6 1 0 0 0 0
  1189. 7 8 1 0 0 0 0
  1190. 8 9 1 0 0 0 0
  1191. 9 10 3 0 0 0 0
  1192. 11 12 2 0 0 0 0
  1193. 12 13 1 0 0 0 0
  1194. 13 14 1 0 0 0 0
  1195. 14 15 2 0 0 0 0
  1196. M CHG 1 6 -1
  1197. M END
  1198. > <Comp_ID>
  1199. 23906
  1200.  
  1201. > <Orign>
  1202. ChemDiv
  1203.  
  1204. > <PlateID_384>
  1205. 69
  1206.  
  1207. > <Barcode_384>
  1208. CDI06-84-FMP01-00001
  1209.  
  1210. > <Mol_Weight>
  1211. 221.244
  1212.  
  1213. > <ID_Number>
  1214. 8011-9692
  1215.  
  1216. > <PosID_384>
  1217. B03
  1218.  
  1219. > <H_acceptor>
  1220. 5
  1221.  
  1222. > <H_donor>
  1223. 2
  1224.  
  1225. > <Lipinski_5>
  1226. TRUE
  1227.  
  1228. > <Lipinski_violations>
  1229. 0
  1230.  
  1231. > <Polarizability>
  1232. 21.699
  1233.  
  1234. > <logP>
  1235. -0.3961
  1236.  
  1237. > <logSw>
  1238. -1.13258
  1239.  
  1240. $$$$
  1241. 23912_ChemDiv_8013-2683
  1242. -OEChem-01281016552D
  1243.  
  1244. 17 18 0 0 0 0 0 0 0999 V2000
  1245. -0.8420 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1246. -0.8420 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1247. -1.6830 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1248. -2.5170 0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1249. -2.5170 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1250. -1.6830 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1251. -1.6830 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1252. -3.3500 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1253. -1.6830 1.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1254. 0.8460 0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1255. 0.8460 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1256. 0.0040 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1257. 1.6750 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1258. 2.4880 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1259. 2.4880 -0.4790 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  1260. 3.3460 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1261. 1.6210 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1262. 1 2 2 0 0 0 0
  1263. 1 6 1 0 0 0 0
  1264. 1 12 1 0 0 0 0
  1265. 2 3 1 0 0 0 0
  1266. 2 10 1 0 0 0 0
  1267. 3 4 1 0 0 0 0
  1268. 3 9 2 0 0 0 0
  1269. 4 5 1 0 0 0 0
  1270. 5 6 1 0 0 0 0
  1271. 5 8 2 0 0 0 0
  1272. 6 7 1 0 0 0 0
  1273. 10 11 1 0 0 0 0
  1274. 10 13 1 0 0 0 0
  1275. 11 12 2 0 0 0 0
  1276. 13 14 1 0 0 0 0
  1277. 14 15 1 0 0 0 0
  1278. 15 16 1 0 0 0 0
  1279. 15 17 1 0 0 0 0
  1280. M CHG 1 15 1
  1281. M END
  1282. > <Comp_ID>
  1283. 23912
  1284.  
  1285. > <Orign>
  1286. ChemDiv
  1287.  
  1288. > <PlateID_384>
  1289. 69
  1290.  
  1291. > <Barcode_384>
  1292. CDI06-84-FMP01-00001
  1293.  
  1294. > <Mol_Weight>
  1295. 237.263
  1296.  
  1297. > <ID_Number>
  1298. 8013-2683
  1299.  
  1300. > <PosID_384>
  1301. H03
  1302.  
  1303. > <H_acceptor>
  1304. 4
  1305.  
  1306. > <H_donor>
  1307. 1
  1308.  
  1309. > <Lipinski_5>
  1310. TRUE
  1311.  
  1312. > <Lipinski_violations>
  1313. 0
  1314.  
  1315. > <Polarizability>
  1316. 24.272
  1317.  
  1318. > <logP>
  1319. 0.3574
  1320.  
  1321. > <logSw>
  1322. 1.93276
  1323.  
  1324. $$$$
  1325. 23920_ChemDiv_8016-1610
  1326. -OEChem-01281016552D
  1327.  
  1328. 29 33 0 0 0 0 0 0 0999 V2000
  1329. -2.5080 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1330. -2.5000 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1331. -3.3750 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1332. -4.2580 0.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1333. -4.2580 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1334. -3.3750 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1335. -3.3710 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1336. -5.1460 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1337. -5.1460 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1338. -3.3710 2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1339. -1.5210 0.8210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1340. -0.9210 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1341. -1.5330 -0.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1342. 0.0920 -0.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  1343. 0.6040 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1344. 1.6290 -0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1345. 2.1330 -0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1346. 3.1670 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1347. 3.8830 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1348. 4.7580 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1349. 5.1330 1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1350. 4.3790 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1351. 3.4290 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1352. 4.7710 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1353. 4.4830 -0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1354. 3.5330 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1355. 5.1420 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1356. 2.1330 -1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1357. -1.2080 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1358. 1 2 2 0 0 0 0
  1359. 1 6 1 0 0 0 0
  1360. 1 13 1 0 0 0 0
  1361. 2 3 1 0 0 0 0
  1362. 2 11 1 0 0 0 0
  1363. 3 4 1 0 0 0 0
  1364. 3 10 2 0 0 0 0
  1365. 4 5 1 0 0 0 0
  1366. 4 9 1 0 0 0 0
  1367. 5 6 1 0 0 0 0
  1368. 5 8 2 0 0 0 0
  1369. 6 7 1 0 0 0 0
  1370. 11 12 1 0 0 0 0
  1371. 11 29 1 0 0 0 0
  1372. 12 13 2 0 0 0 0
  1373. 12 14 1 0 0 0 0
  1374. 14 15 1 0 0 0 0
  1375. 15 16 1 0 0 0 0
  1376. 16 17 1 0 0 0 0
  1377. 16 28 2 0 0 0 0
  1378. 17 18 1 0 0 0 0
  1379. 18 19 1 0 0 0 0
  1380. 18 23 1 0 0 0 0
  1381. 18 26 1 0 0 0 0
  1382. 19 20 1 0 0 0 0
  1383. 20 21 1 0 0 0 0
  1384. 20 27 1 0 0 0 0
  1385. 21 22 1 0 0 0 0
  1386. 22 23 1 0 0 0 0
  1387. 22 24 1 0 0 0 0
  1388. 24 25 1 0 0 0 0
  1389. 25 26 1 0 0 0 0
  1390. 25 27 1 0 0 0 0
  1391. M END
  1392. > <Comp_ID>
  1393. 23920
  1394.  
  1395. > <Orign>
  1396. ChemDiv
  1397.  
  1398. > <PlateID_384>
  1399. 69
  1400.  
  1401. > <Barcode_384>
  1402. CDI06-84-FMP01-00001
  1403.  
  1404. > <Mol_Weight>
  1405. 417.534
  1406.  
  1407. > <ID_Number>
  1408. 8016-1610
  1409.  
  1410. > <PosID_384>
  1411. P03
  1412.  
  1413. > <H_acceptor>
  1414. 5
  1415.  
  1416. > <H_donor>
  1417. 1
  1418.  
  1419. > <Lipinski_5>
  1420. TRUE
  1421.  
  1422. > <Lipinski_violations>
  1423. 0
  1424.  
  1425. > <Polarizability>
  1426. 43.512
  1427.  
  1428. > <logP>
  1429. 2.7109
  1430.  
  1431. > <logSw>
  1432. -2.52788
  1433.  
  1434. $$$$
  1435. 23924_ChemDiv_3347-1153
  1436. -OEChem-01281016552D
  1437.  
  1438. 21 24 0 1 0 0 0 0 0999 V2000
  1439. -0.0830 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1440. -0.0580 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1441. 0.7790 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1442. 1.6170 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1443. 1.6170 -0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1444. 0.7710 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1445. 0.7500 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1446. 2.4500 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1447. 2.4750 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1448. 1.6580 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1449. 0.7960 1.5540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  1450. -0.0040 2.0420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  1451. 2.9580 2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1452. 3.4170 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1453. -1.7500 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1454. -1.7500 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1455. -0.9130 -1.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1456. -2.5880 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1457. -3.4210 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1458. -3.4210 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1459. -2.5880 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1460. 1 2 1 0 0 0 0
  1461. 1 6 2 0 0 0 0
  1462. 1 17 1 0 0 0 0
  1463. 2 3 2 0 0 0 0
  1464. 2 15 1 0 0 0 0
  1465. 3 4 1 0 0 0 0
  1466. 3 11 1 0 0 0 0
  1467. 4 5 2 0 0 0 0
  1468. 4 8 1 0 0 0 0
  1469. 5 6 1 0 0 0 0
  1470. 6 7 1 0 0 0 0
  1471. 8 9 1 0 0 0 0
  1472. 9 10 1 0 0 0 0
  1473. 9 13 1 0 0 0 0
  1474. 9 14 1 0 0 0 0
  1475. 10 11 1 0 0 0 0
  1476. 11 12 1 0 0 0 0
  1477. 15 16 1 0 0 0 0
  1478. 15 21 2 0 0 0 0
  1479. 16 17 1 0 0 0 0
  1480. 16 18 2 0 0 0 0
  1481. 18 19 1 0 0 0 0
  1482. 19 20 2 0 0 0 0
  1483. 20 21 1 0 0 0 0
  1484. M CHG 1 12 1
  1485. M END
  1486. > <Comp_ID>
  1487. 23924
  1488.  
  1489. > <Orign>
  1490. ChemDiv
  1491.  
  1492. > <PlateID_384>
  1493. 69
  1494.  
  1495. > <Barcode_384>
  1496. CDI06-84-FMP01-00001
  1497.  
  1498. > <Mol_Weight>
  1499. 279.387
  1500.  
  1501. > <ID_Number>
  1502. 3347-1153
  1503.  
  1504. > <PosID_384>
  1505. D04
  1506.  
  1507. > <H_acceptor>
  1508. 2
  1509.  
  1510. > <H_donor>
  1511. 3
  1512.  
  1513. > <Lipinski_5>
  1514. TRUE
  1515.  
  1516. > <Lipinski_violations>
  1517. 0
  1518.  
  1519. > <Polarizability>
  1520. 35.239
  1521.  
  1522. > <logP>
  1523. 3.598
  1524.  
  1525. > <logSw>
  1526. -3.8908
  1527.  
  1528. $$$$
  1529. 23935_ChemDiv_8013-0182
  1530. -OEChem-01281016552D
  1531.  
  1532. 18 21 0 0 0 0 0 0 0999 V2000
  1533. 0.2710 -0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1534. 0.2710 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1535. 1.2040 -1.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1536. 1.7880 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1537. 1.2040 0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1538. 1.6420 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1539. 2.6330 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1540. 3.2170 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1541. 2.7790 -0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1542. -0.6290 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1543. -1.4750 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1544. -1.4750 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1545. -0.6290 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1546. -0.6290 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1547. -2.3500 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1548. -3.2210 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1549. -3.2210 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1550. -2.3500 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1551. 1 2 1 0 0 0 0
  1552. 1 5 1 0 0 0 0
  1553. 1 13 1 0 0 0 0
  1554. 2 3 1 0 0 0 0
  1555. 2 10 2 0 0 0 0
  1556. 3 4 1 0 0 0 0
  1557. 4 5 1 0 0 0 0
  1558. 4 9 2 0 0 0 0
  1559. 5 6 2 0 0 0 0
  1560. 6 7 1 0 0 0 0
  1561. 7 8 2 0 0 0 0
  1562. 8 9 1 0 0 0 0
  1563. 10 11 1 0 0 0 0
  1564. 11 12 1 0 0 0 0
  1565. 11 18 2 0 0 0 0
  1566. 12 13 1 0 0 0 0
  1567. 12 15 2 0 0 0 0
  1568. 13 14 2 0 0 0 0
  1569. 15 16 1 0 0 0 0
  1570. 16 17 2 0 0 0 0
  1571. 17 18 1 0 0 0 0
  1572. M END
  1573. > <Comp_ID>
  1574. 23935
  1575.  
  1576. > <Orign>
  1577. ChemDiv
  1578.  
  1579. > <PlateID_384>
  1580. 69
  1581.  
  1582. > <Barcode_384>
  1583. CDI06-84-FMP01-00001
  1584.  
  1585. > <Mol_Weight>
  1586. 234.258
  1587.  
  1588. > <ID_Number>
  1589. 8013-0182
  1590.  
  1591. > <PosID_384>
  1592. O04
  1593.  
  1594. > <H_acceptor>
  1595. 1
  1596.  
  1597. > <H_donor>
  1598. 1
  1599.  
  1600. > <Lipinski_5>
  1601. TRUE
  1602.  
  1603. > <Lipinski_violations>
  1604. 0
  1605.  
  1606. > <Polarizability>
  1607. 26.899
  1608.  
  1609. > <logP>
  1610. 2.4681
  1611.  
  1612. > <logSw>
  1613. -4.2578
  1614.  
  1615. $$$$
  1616. 23940_ChemDiv_D226-0123
  1617. -OEChem-01281016552D
  1618.  
  1619. 15 17 0 0 0 0 0 0 0999 V2000
  1620. -0.4040 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1621. 0.3790 -0.9290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1622. 1.1750 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1623. 1.1920 0.4380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1624. -0.4040 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1625. -1.2040 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1626. -1.9920 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1627. -1.9920 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1628. -1.2040 -0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1629. -1.2040 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1630. -2.7920 -0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1631. -1.2040 1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1632. 2.7880 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1633. 2.7670 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1634. 1.9670 -0.9540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  1635. 1 2 1 0 0 0 0
  1636. 1 5 2 0 0 0 0
  1637. 1 9 1 0 0 0 0
  1638. 2 3 2 0 0 0 0
  1639. 3 4 1 0 0 0 0
  1640. 3 15 1 0 0 0 0
  1641. 4 5 1 0 0 0 0
  1642. 4 13 1 0 0 0 0
  1643. 5 6 1 0 0 0 0
  1644. 6 7 1 0 0 0 0
  1645. 6 12 2 0 0 0 0
  1646. 7 8 1 0 0 0 0
  1647. 8 9 1 0 0 0 0
  1648. 8 11 2 0 0 0 0
  1649. 9 10 1 0 0 0 0
  1650. 13 14 1 0 0 0 0
  1651. 14 15 1 0 0 0 0
  1652. M END
  1653. > <Comp_ID>
  1654. 23940
  1655.  
  1656. > <Orign>
  1657. ChemDiv
  1658.  
  1659. > <PlateID_384>
  1660. 69
  1661.  
  1662. > <Barcode_384>
  1663. CDI06-84-FMP01-00001
  1664.  
  1665. > <Mol_Weight>
  1666. 224.244
  1667.  
  1668. > <ID_Number>
  1669. D226-0123
  1670.  
  1671. > <PosID_384>
  1672. D05
  1673.  
  1674. > <H_acceptor>
  1675. 4
  1676.  
  1677. > <H_donor>
  1678. 1
  1679.  
  1680. > <Lipinski_5>
  1681. TRUE
  1682.  
  1683. > <Lipinski_violations>
  1684. 0
  1685.  
  1686. > <Polarizability>
  1687. 21.477
  1688.  
  1689. > <logP>
  1690. 1.1208
  1691.  
  1692. > <logSw>
  1693. 0.48271
  1694.  
  1695. $$$$
  1696. 23942_ChemDiv_D226-0124
  1697. -OEChem-01281016552D
  1698.  
  1699. 16 18 0 0 0 0 0 0 0999 V2000
  1700. -0.3500 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1701. -0.3500 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1702. -1.1630 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1703. -1.9500 0.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1704. -1.9500 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1705. -1.1630 -0.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1706. -1.1630 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1707. -2.7500 -0.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1708. -2.8670 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1709. -1.1630 1.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1710. 1.2580 0.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1711. 1.2380 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1712. 0.4460 -0.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1713. 2.0380 -0.9540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  1714. 2.8500 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1715. 2.8630 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1716. 1 2 2 0 0 0 0
  1717. 1 6 1 0 0 0 0
  1718. 1 13 1 0 0 0 0
  1719. 2 3 1 0 0 0 0
  1720. 2 11 1 0 0 0 0
  1721. 3 4 1 0 0 0 0
  1722. 3 10 2 0 0 0 0
  1723. 4 5 1 0 0 0 0
  1724. 4 9 1 0 0 0 0
  1725. 5 6 1 0 0 0 0
  1726. 5 8 2 0 0 0 0
  1727. 6 7 1 0 0 0 0
  1728. 11 12 1 0 0 0 0
  1729. 11 16 1 0 0 0 0
  1730. 12 13 2 0 0 0 0
  1731. 12 14 1 0 0 0 0
  1732. 14 15 1 0 0 0 0
  1733. 15 16 1 0 0 0 0
  1734. M END
  1735. > <Comp_ID>
  1736. 23942
  1737.  
  1738. > <Orign>
  1739. ChemDiv
  1740.  
  1741. > <PlateID_384>
  1742. 69
  1743.  
  1744. > <Barcode_384>
  1745. CDI06-84-FMP01-00001
  1746.  
  1747. > <Mol_Weight>
  1748. 238.271
  1749.  
  1750. > <ID_Number>
  1751. D226-0124
  1752.  
  1753. > <PosID_384>
  1754. F05
  1755.  
  1756. > <H_acceptor>
  1757. 4
  1758.  
  1759. > <H_donor>
  1760. 0
  1761.  
  1762. > <Lipinski_5>
  1763. TRUE
  1764.  
  1765. > <Lipinski_violations>
  1766. 0
  1767.  
  1768. > <Polarizability>
  1769. 23.312
  1770.  
  1771. > <logP>
  1772. 1.3267
  1773.  
  1774. > <logSw>
  1775. 0.36849
  1776.  
  1777. $$$$
  1778. 23944_ChemDiv_D226-0137
  1779. -OEChem-01281016552D
  1780.  
  1781. 24 25 0 0 0 0 0 0 0999 V2000
  1782. -1.1250 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1783. -0.1830 -1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1784. 0.4000 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1785. -0.1830 0.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1786. -1.1250 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1787. -1.9960 0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1788. -2.8630 0.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1789. -2.8630 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1790. -1.9960 -1.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1791. -1.9960 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1792. -3.7460 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1793. -1.9960 1.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1794. 0.1540 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1795. 1.1420 1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1796. 1.4670 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1797. 2.4290 2.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1798. 2.7670 3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1799. 3.7420 3.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1800. 1.3790 -0.3460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  1801. 1.8920 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1802. 1.3790 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1803. 1.8790 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1804. 2.8670 -2.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1805. 1.3920 -3.8290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  1806. 1 2 1 0 0 0 0
  1807. 1 5 2 0 0 0 0
  1808. 1 9 1 0 0 0 0
  1809. 2 3 2 0 0 0 0
  1810. 3 4 1 0 0 0 0
  1811. 3 19 1 0 0 0 0
  1812. 4 5 1 0 0 0 0
  1813. 4 13 1 0 0 0 0
  1814. 5 6 1 0 0 0 0
  1815. 6 7 1 0 0 0 0
  1816. 6 12 2 0 0 0 0
  1817. 7 8 1 0 0 0 0
  1818. 8 9 1 0 0 0 0
  1819. 8 11 2 0 0 0 0
  1820. 9 10 1 0 0 0 0
  1821. 13 14 1 0 0 0 0
  1822. 14 15 1 0 0 0 0
  1823. 15 16 1 0 0 0 0
  1824. 16 17 1 0 0 0 0
  1825. 17 18 1 0 0 0 0
  1826. 19 20 1 0 0 0 0
  1827. 20 21 1 0 0 0 0
  1828. 21 22 1 0 0 0 0
  1829. 22 23 2 0 0 0 0
  1830. 22 24 1 0 0 0 0
  1831. M CHG 1 24 -1
  1832. M END
  1833. > <Comp_ID>
  1834. 23944
  1835.  
  1836. > <Orign>
  1837. ChemDiv
  1838.  
  1839. > <PlateID_384>
  1840. 69
  1841.  
  1842. > <Barcode_384>
  1843. CDI06-84-FMP01-00001
  1844.  
  1845. > <Mol_Weight>
  1846. 354.431
  1847.  
  1848. > <ID_Number>
  1849. D226-0137
  1850.  
  1851. > <PosID_384>
  1852. H05
  1853.  
  1854. > <H_acceptor>
  1855. 6
  1856.  
  1857. > <H_donor>
  1858. 2
  1859.  
  1860. > <Lipinski_5>
  1861. TRUE
  1862.  
  1863. > <Lipinski_violations>
  1864. 0
  1865.  
  1866. > <Polarizability>
  1867. 35.819
  1868.  
  1869. > <logP>
  1870. 3.2476
  1871.  
  1872. > <logSw>
  1873. 1.32722
  1874.  
  1875. $$$$
  1876. 23945_ChemDiv_000A-0113
  1877. -OEChem-01281016552D
  1878.  
  1879. 32 36 0 0 0 0 0 0 0999 V2000
  1880. -1.9830 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1881. -2.5630 1.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1882. -3.5250 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1883. -3.5250 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1884. -2.5630 3.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1885. -4.3880 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1886. -5.2670 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1887. -5.2670 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1888. -4.3880 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1889. -2.2330 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1890. -1.2330 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1891. -0.9330 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1892. 0.0380 -0.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  1893. 0.6960 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1894. 1.6670 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1895. 2.0040 -0.7630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  1896. 2.9920 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1897. 3.6500 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1898. 3.2960 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1899. 3.9380 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1900. 4.9000 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1901. 5.2630 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1902. 4.6330 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1903. 3.3580 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1904. 2.6880 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1905. 3.0210 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1906. 4.0210 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1907. 4.6500 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1908. 4.3210 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1909. 1.3420 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1910. 0.3750 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1911. -0.9830 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  1912. 1 2 1 0 0 0 0
  1913. 1 5 1 0 0 0 0
  1914. 1 32 2 0 0 0 0
  1915. 2 3 1 0 0 0 0
  1916. 2 10 1 0 0 0 0
  1917. 3 4 1 0 0 0 0
  1918. 3 9 2 0 0 0 0
  1919. 4 5 1 0 0 0 0
  1920. 4 6 2 0 0 0 0
  1921. 6 7 1 0 0 0 0
  1922. 7 8 2 0 0 0 0
  1923. 8 9 1 0 0 0 0
  1924. 10 11 1 0 0 0 0
  1925. 11 12 1 0 0 0 0
  1926. 12 13 1 0 0 0 0
  1927. 13 14 1 0 0 0 0
  1928. 13 31 1 0 0 0 0
  1929. 14 15 1 0 0 0 0
  1930. 15 16 1 0 0 0 0
  1931. 16 17 1 0 0 0 0
  1932. 16 30 1 0 0 0 0
  1933. 17 18 1 0 0 0 0
  1934. 17 24 1 0 0 0 0
  1935. 18 19 1 0 0 0 0
  1936. 18 23 2 0 0 0 0
  1937. 19 20 2 0 0 0 0
  1938. 20 21 1 0 0 0 0
  1939. 21 22 2 0 0 0 0
  1940. 22 23 1 0 0 0 0
  1941. 24 25 1 0 0 0 0
  1942. 24 29 2 0 0 0 0
  1943. 25 26 2 0 0 0 0
  1944. 26 27 1 0 0 0 0
  1945. 27 28 2 0 0 0 0
  1946. 28 29 1 0 0 0 0
  1947. 30 31 1 0 0 0 0
  1948. M CHG 1 16 1
  1949. M END
  1950. > <Comp_ID>
  1951. 23945
  1952.  
  1953. > <Orign>
  1954. ChemDiv
  1955.  
  1956. > <PlateID_384>
  1957. 69
  1958.  
  1959. > <Barcode_384>
  1960. CDI06-84-FMP01-00001
  1961.  
  1962. > <Mol_Weight>
  1963. 426.564
  1964.  
  1965. > <ID_Number>
  1966. 000A-0113
  1967.  
  1968. > <PosID_384>
  1969. I05
  1970.  
  1971. > <H_acceptor>
  1972. 1
  1973.  
  1974. > <H_donor>
  1975. 1
  1976.  
  1977. > <Lipinski_5>
  1978. TRUE
  1979.  
  1980. > <Lipinski_violations>
  1981. 0
  1982.  
  1983. > <Polarizability>
  1984. 50.463
  1985.  
  1986. > <logP>
  1987. 4.7946
  1988.  
  1989. > <logSw>
  1990. -4.2255
  1991.  
  1992. $$$$
  1993. 23947_ChemDiv_000A-0121
  1994. -OEChem-01281016552D
  1995.  
  1996. 19 20 0 1 0 0 0 0 0999 V2000
  1997. -1.4500 2.0460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  1998. -1.4710 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  1999. -1.4500 0.4170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2000. -0.4710 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2001. 0.0790 1.2790 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0
  2002. -0.5630 2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2003. 0.9130 0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2004. 0.8080 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2005. 1.6750 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2006. 1.5830 -1.9630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  2007. 0.5580 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2008. 1.5040 -2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2009. 2.6330 -2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2010. 0.6750 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2011. -2.6130 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2012. -2.6380 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2013. -2.0250 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2014. -0.7750 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2015. -1.4500 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2016. 1 2 1 0 0 0 0
  2017. 1 6 1 0 0 0 0
  2018. 1 16 1 0 0 0 0
  2019. 1 19 1 0 0 0 0
  2020. 2 3 1 0 0 0 0
  2021. 2 17 1 0 0 0 0
  2022. 2 18 1 0 0 0 0
  2023. 3 4 1 0 0 0 0
  2024. 3 15 1 0 0 0 0
  2025. 4 5 1 0 0 0 0
  2026. 5 6 1 0 0 0 0
  2027. 5 7 1 0 0 0 0
  2028. 5 14 1 0 0 0 0
  2029. 7 8 1 0 0 0 0
  2030. 8 9 1 0 0 0 0
  2031. 9 10 1 0 0 0 0
  2032. 10 11 1 0 0 0 0
  2033. 10 12 1 0 0 0 0
  2034. 10 13 1 0 0 0 0
  2035. 15 16 1 0 0 0 0
  2036. M CHG 2 5 1 10 1
  2037. M END
  2038. > <Comp_ID>
  2039. 23947
  2040.  
  2041. > <Orign>
  2042. ChemDiv
  2043.  
  2044. > <PlateID_384>
  2045. 69
  2046.  
  2047. > <Barcode_384>
  2048. CDI06-84-FMP01-00001
  2049.  
  2050. > <Mol_Weight>
  2051. 268.489
  2052.  
  2053. > <ID_Number>
  2054. 000A-0121
  2055.  
  2056. > <PosID_384>
  2057. K05
  2058.  
  2059. > <H_acceptor>
  2060. 0
  2061.  
  2062. > <H_donor>
  2063. 0
  2064.  
  2065. > <Lipinski_5>
  2066. TRUE
  2067.  
  2068. > <Lipinski_violations>
  2069. 0
  2070.  
  2071. > <Polarizability>
  2072. 31.969
  2073.  
  2074. > <logP>
  2075. -0.272496
  2076.  
  2077. > <logSw>
  2078. -3.7255
  2079.  
  2080. $$$$
  2081. 23948_ChemDiv_000A-0564
  2082. -OEChem-01281016552D
  2083.  
  2084. 25 26 0 0 0 0 0 0 0999 V2000
  2085. -2.0170 0.5830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2086. -2.5460 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2087. -2.0420 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2088. -2.5250 3.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2089. -3.5540 3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2090. -4.0460 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2091. -3.5500 1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2092. -4.0130 4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2093. -1.1540 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2094. -2.9080 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2095. -1.5250 -0.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2096. -0.5210 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2097. -0.0290 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2098. 0.9830 -1.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2099. 1.4880 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2100. 2.4790 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2101. 3.1500 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2102. 4.0420 -2.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2103. 3.9540 -1.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2104. 2.9750 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2105. 2.5880 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2106. 3.2040 0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2107. 2.9540 -3.7330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2108. 2.0250 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2109. 0.9580 -2.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2110. 1 2 1 0 0 0 0
  2111. 1 9 2 0 0 0 0
  2112. 1 10 2 0 0 0 0
  2113. 1 11 1 0 0 0 0
  2114. 2 3 1 0 0 0 0
  2115. 2 7 2 0 0 0 0
  2116. 3 4 2 0 0 0 0
  2117. 4 5 1 0 0 0 0
  2118. 5 6 2 0 0 0 0
  2119. 5 8 1 0 0 0 0
  2120. 6 7 1 0 0 0 0
  2121. 11 12 1 0 0 0 0
  2122. 12 13 1 0 0 0 0
  2123. 13 14 1 0 0 0 0
  2124. 14 15 1 0 0 0 0
  2125. 15 16 1 0 0 0 0
  2126. 15 25 2 0 0 0 0
  2127. 16 17 2 0 0 0 0
  2128. 16 20 1 0 0 0 0
  2129. 17 18 1 0 0 0 0
  2130. 17 23 1 0 0 0 0
  2131. 18 19 1 0 0 0 0
  2132. 19 20 2 0 0 0 0
  2133. 20 21 1 0 0 0 0
  2134. 21 22 1 0 0 0 0
  2135. 23 24 1 0 0 0 0
  2136. M END
  2137. > <Comp_ID>
  2138. 23948
  2139.  
  2140. > <Orign>
  2141. ChemDiv
  2142.  
  2143. > <PlateID_384>
  2144. 69
  2145.  
  2146. > <Barcode_384>
  2147. CDI06-84-FMP01-00001
  2148.  
  2149. > <Mol_Weight>
  2150. 417.599
  2151.  
  2152. > <ID_Number>
  2153. 000A-0564
  2154.  
  2155. > <PosID_384>
  2156. L05
  2157.  
  2158. > <H_acceptor>
  2159. 8
  2160.  
  2161. > <H_donor>
  2162. 2
  2163.  
  2164. > <Lipinski_5>
  2165. TRUE
  2166.  
  2167. > <Lipinski_violations>
  2168. 0
  2169.  
  2170. > <Polarizability>
  2171. 42.805
  2172.  
  2173. > <logP>
  2174. 3.0758
  2175.  
  2176. > <logSw>
  2177. -5.0282
  2178.  
  2179. $$$$
  2180. 23956_ChemDiv_6840-0066
  2181. -OEChem-01281016552D
  2182.  
  2183. 23 26 0 0 0 0 0 0 0999 V2000
  2184. 1.7080 -2.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2185. 2.5250 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2186. 2.5250 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2187. 0.8880 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2188. 0.8880 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2189. 0.0460 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2190. -0.7670 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2191. -0.7670 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2192. 0.0460 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2193. -1.5880 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2194. -2.4630 -1.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2195. -3.3250 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2196. -3.3250 0.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2197. -2.4630 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2198. -2.4630 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2199. -3.3250 2.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2200. -4.2000 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2201. -4.2000 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2202. -4.2000 -1.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2203. 3.3630 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2204. 4.1960 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2205. 4.1960 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2206. 3.3630 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2207. 1 2 2 0 0 0 0
  2208. 1 5 1 0 0 0 0
  2209. 2 3 1 0 0 0 0
  2210. 2 23 1 0 0 0 0
  2211. 3 4 2 0 0 0 0
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  2213. 4 5 1 0 0 0 0
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  2228. 16 17 1 0 0 0 0
  2229. 17 18 1 0 0 0 0
  2230. 20 21 1 0 0 0 0
  2231. 21 22 1 0 0 0 0
  2232. 22 23 1 0 0 0 0
  2233. M END
  2234. > <Comp_ID>
  2235. 23956
  2236.  
  2237. > <Orign>
  2238. ChemDiv
  2239.  
  2240. > <PlateID_384>
  2241. 69
  2242.  
  2243. > <Barcode_384>
  2244. CDI06-84-FMP01-00001
  2245.  
  2246. > <Mol_Weight>
  2247. 312.393
  2248.  
  2249. > <ID_Number>
  2250. 6840-0066
  2251.  
  2252. > <PosID_384>
  2253. D06
  2254.  
  2255. > <H_acceptor>
  2256. 2
  2257.  
  2258. > <H_donor>
  2259. 2
  2260.  
  2261. > <Lipinski_5>
  2262. TRUE
  2263.  
  2264. > <Lipinski_violations>
  2265. 0
  2266.  
  2267. > <Polarizability>
  2268. 35.735
  2269.  
  2270. > <logP>
  2271. 2.5235
  2272.  
  2273. > <logSw>
  2274. -4.4118
  2275.  
  2276. $$$$
  2277. 23957_ChemDiv_000A-0199
  2278. -OEChem-01281016552D
  2279.  
  2280. 22 24 0 1 0 0 0 0 0999 V2000
  2281. 0.8540 0.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2282. 0.8540 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2283. 0.0000 2.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2284. -0.8580 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2285. -0.8580 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2286. 0.0000 0.4960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2287. 0.0000 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2288. 0.8540 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2289. 0.8540 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2290. 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2291. -0.8580 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2292. -0.8580 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2293. -1.7210 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2294. -2.5790 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2295. -2.5790 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2296. -1.7210 2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2297. -3.4500 0.4710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
  2298. 1.7500 2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2299. 1.7500 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2300. 2.6080 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2301. 3.4460 0.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2302. 2.6460 1.9630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  2303. 1 2 1 0 0 0 0
  2304. 1 6 1 0 0 0 0
  2305. 1 19 1 0 0 0 0
  2306. 2 3 1 0 0 0 0
  2307. 2 18 2 0 0 0 0
  2308. 3 4 1 0 0 0 0
  2309. 4 5 1 0 0 0 0
  2310. 4 16 2 0 0 0 0
  2311. 5 6 1 0 0 0 0
  2312. 5 13 2 0 0 0 0
  2313. 6 7 1 0 0 0 0
  2314. 7 8 1 0 0 0 0
  2315. 7 12 2 0 0 0 0
  2316. 8 9 2 0 0 0 0
  2317. 9 10 1 0 0 0 0
  2318. 10 11 2 0 0 0 0
  2319. 11 12 1 0 0 0 0
  2320. 13 14 1 0 0 0 0
  2321. 14 15 2 0 0 0 0
  2322. 14 17 1 0 0 0 0
  2323. 15 16 1 0 0 0 0
  2324. 19 20 1 0 0 0 0
  2325. 20 21 2 0 0 0 0
  2326. 20 22 1 0 0 0 0
  2327. M CHG 1 22 -1
  2328. M END
  2329. > <Comp_ID>
  2330. 23957
  2331.  
  2332. > <Orign>
  2333. ChemDiv
  2334.  
  2335. > <PlateID_384>
  2336. 69
  2337.  
  2338. > <Barcode_384>
  2339. CDI06-84-FMP01-00001
  2340.  
  2341. > <Mol_Weight>
  2342. 361.195
  2343.  
  2344. > <ID_Number>
  2345. 000A-0199
  2346.  
  2347. > <PosID_384>
  2348. E06
  2349.  
  2350. > <H_acceptor>
  2351. 4
  2352.  
  2353. > <H_donor>
  2354. 2
  2355.  
  2356. > <Lipinski_5>
  2357. TRUE
  2358.  
  2359. > <Lipinski_violations>
  2360. 0
  2361.  
  2362. > <Polarizability>
  2363. 33.049
  2364.  
  2365. > <logP>
  2366. 2.7224
  2367.  
  2368. > <logSw>
  2369. -1.34373
  2370.  
  2371. $$$$
  2372. 23959_ChemDiv_000A-0202
  2373. -OEChem-01281016552D
  2374.  
  2375. 29 31 0 0 0 0 0 0 0999 V2000
  2376. 2.7130 1.1580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2377. 2.2080 0.2710 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
  2378. 2.7130 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2379. 2.2080 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2380. 2.7130 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2381. 2.2080 -3.1710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
  2382. 3.7040 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2383. 4.2080 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2384. 3.7040 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2385. 1.8460 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2386. 0.9790 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2387. 0.1000 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2388. -0.7670 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2389. -1.6330 1.6540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2390. -2.4880 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2391. -2.4880 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2392. -3.3540 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2393. -3.3540 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2394. -4.2040 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2395. -2.5000 -1.8210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  2396. -4.2130 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2397. -4.2130 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2398. -3.3540 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2399. -0.7670 0.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2400. 0.1000 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2401. 0.9790 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2402. 1.8460 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2403. 3.2290 2.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2404. 3.5920 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2405. 1 2 1 0 0 0 0
  2406. 1 10 1 0 0 0 0
  2407. 1 28 2 0 0 0 0
  2408. 1 29 2 0 0 0 0
  2409. 2 3 1 0 0 0 0
  2410. 3 4 1 0 0 0 0
  2411. 3 9 2 0 0 0 0
  2412. 4 5 2 0 0 0 0
  2413. 5 6 1 0 0 0 0
  2414. 5 7 1 0 0 0 0
  2415. 7 8 2 0 0 0 0
  2416. 8 9 1 0 0 0 0
  2417. 10 11 1 0 0 0 0
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  2419. 11 12 2 0 0 0 0
  2420. 12 13 1 0 0 0 0
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  2422. 13 14 1 0 0 0 0
  2423. 13 24 2 0 0 0 0
  2424. 14 15 1 0 0 0 0
  2425. 15 16 1 0 0 0 0
  2426. 15 23 2 0 0 0 0
  2427. 16 17 2 0 0 0 0
  2428. 17 18 1 0 0 0 0
  2429. 17 21 1 0 0 0 0
  2430. 18 19 2 0 0 0 0
  2431. 18 20 1 0 0 0 0
  2432. 21 22 2 0 0 0 0
  2433. 22 23 1 0 0 0 0
  2434. 25 26 2 0 0 0 0
  2435. 26 27 1 0 0 0 0
  2436. M CHG 2 2 -1 20 -1
  2437. M END
  2438. > <Comp_ID>
  2439. 23959
  2440.  
  2441. > <Orign>
  2442. ChemDiv
  2443.  
  2444. > <PlateID_384>
  2445. 69
  2446.  
  2447. > <Barcode_384>
  2448. CDI06-84-FMP01-00001
  2449.  
  2450. > <Mol_Weight>
  2451. 414.413
  2452.  
  2453. > <ID_Number>
  2454. 000A-0202
  2455.  
  2456. > <PosID_384>
  2457. G06
  2458.  
  2459. > <H_acceptor>
  2460. 6
  2461.  
  2462. > <H_donor>
  2463. 3
  2464.  
  2465. > <Lipinski_5>
  2466. TRUE
  2467.  
  2468. > <Lipinski_violations>
  2469. 0
  2470.  
  2471. > <Polarizability>
  2472. 41.37
  2473.  
  2474. > <logP>
  2475. 2.9123
  2476.  
  2477. > <logSw>
  2478. -2.30531
  2479.  
  2480. $$$$
  2481. 23963_ChemDiv_000A-0215
  2482. -OEChem-01281016552D
  2483.  
  2484. 22 23 0 1 0 0 0 0 0999 V2000
  2485. 0.4630 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2486. -0.4080 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2487. -1.2790 2.1380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2488. -1.2790 3.1580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2489. -0.4080 3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2490. 0.4630 3.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2491. 1.3080 3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2492. 2.1710 3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2493. 2.1710 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2494. 1.3080 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2495. 1.3080 0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2496. 0.4630 0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2497. 0.4630 -0.8460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2498. -0.4080 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2499. -0.4330 -2.3290 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  2500. -1.3000 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2501. -1.7920 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2502. -0.8170 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2503. -2.1750 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2504. 1.3080 -1.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2505. -2.1420 3.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2506. -2.1420 1.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2507. 1 2 1 0 0 0 0
  2508. 1 6 1 0 0 0 0
  2509. 1 10 2 0 0 0 0
  2510. 2 3 1 0 0 0 0
  2511. 3 4 1 0 0 0 0
  2512. 3 22 1 0 0 0 0
  2513. 4 5 1 0 0 0 0
  2514. 4 21 1 0 0 0 0
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  2525. 14 15 1 0 0 0 0
  2526. 15 16 1 0 0 0 0
  2527. 16 17 1 0 0 0 0
  2528. 16 18 1 0 0 0 0
  2529. 16 19 1 0 0 0 0
  2530. M CHG 1 15 1
  2531. M END
  2532. > <Comp_ID>
  2533. 23963
  2534.  
  2535. > <Orign>
  2536. ChemDiv
  2537.  
  2538. > <PlateID_384>
  2539. 69
  2540.  
  2541. > <Barcode_384>
  2542. CDI06-84-FMP01-00001
  2543.  
  2544. > <Mol_Weight>
  2545. 309.406
  2546.  
  2547. > <ID_Number>
  2548. 000A-0215
  2549.  
  2550. > <PosID_384>
  2551. K06
  2552.  
  2553. > <H_acceptor>
  2554. 4
  2555.  
  2556. > <H_donor>
  2557. 4
  2558.  
  2559. > <Lipinski_5>
  2560. TRUE
  2561.  
  2562. > <Lipinski_violations>
  2563. 0
  2564.  
  2565. > <Polarizability>
  2566. 33.744
  2567.  
  2568. > <logP>
  2569. 1.25711
  2570.  
  2571. > <logSw>
  2572. -0.35663
  2573.  
  2574. $$$$
  2575. 23965_ChemDiv_000A-0238
  2576. -OEChem-01281016552D
  2577.  
  2578. 21 22 0 0 0 0 0 0 0999 V2000
  2579. -2.7170 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2580. -1.7330 0.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2581. -1.4790 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2582. -1.9880 -0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2583. -0.7460 -0.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2584. -0.0710 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2585. 0.9170 0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2586. 1.5880 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2587. 2.5710 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2588. 3.2540 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2589. 4.2420 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2590. 4.9170 1.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2591. 4.4920 0.1540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  2592. -3.4000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2593. -3.3460 -1.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2594. -4.2670 -1.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2595. -4.9210 -1.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2596. -4.3830 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2597. -4.6380 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2598. -3.9330 1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2599. -2.9750 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2600. 1 2 1 0 0 0 0
  2601. 1 14 1 0 0 0 0
  2602. 1 21 2 0 0 0 0
  2603. 2 3 2 0 0 0 0
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  2619. 18 19 1 0 0 0 0
  2620. 19 20 2 0 0 0 0
  2621. 20 21 1 0 0 0 0
  2622. M CHG 1 13 -1
  2623. M END
  2624. > <Comp_ID>
  2625. 23965
  2626.  
  2627. > <Orign>
  2628. ChemDiv
  2629.  
  2630. > <PlateID_384>
  2631. 69
  2632.  
  2633. > <Barcode_384>
  2634. CDI06-84-FMP01-00001
  2635.  
  2636. > <Mol_Weight>
  2637. 329.401
  2638.  
  2639. > <ID_Number>
  2640. 000A-0238
  2641.  
  2642. > <PosID_384>
  2643. M06
  2644.  
  2645. > <H_acceptor>
  2646. 8
  2647.  
  2648. > <H_donor>
  2649. 2
  2650.  
  2651. > <Lipinski_5>
  2652. TRUE
  2653.  
  2654. > <Lipinski_violations>
  2655. 0
  2656.  
  2657. > <Polarizability>
  2658. 32.866
  2659.  
  2660. > <logP>
  2661. 1.807
  2662.  
  2663. > <logSw>
  2664. -3.9894
  2665.  
  2666. $$$$
  2667. 23967_ChemDiv_0075-0007
  2668. -OEChem-01281016552D
  2669.  
  2670. 20 21 0 1 0 0 0 0 0999 V2000
  2671. -0.1040 0.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2672. -0.9830 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2673. -1.8380 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2674. -2.0380 -0.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2675. -3.0250 -1.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2676. -3.4170 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2677. -2.6920 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2678. -2.6920 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2679. -1.8380 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2680. -0.9830 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2681. 0.7750 -0.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
  2682. 0.7750 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2683. -0.0750 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2684. 1.6330 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2685. 1.6500 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2686. 1.6710 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2687. 2.5290 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2688. 3.4130 1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2689. 0.4250 0.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2690. -0.6080 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2691. 1 2 1 0 0 0 0
  2692. 1 11 1 0 0 0 0
  2693. 1 19 2 0 0 0 0
  2694. 1 20 2 0 0 0 0
  2695. 2 3 1 0 0 0 0
  2696. 2 10 2 0 0 0 0
  2697. 3 4 2 0 0 0 0
  2698. 3 7 1 0 0 0 0
  2699. 4 5 1 0 0 0 0
  2700. 5 6 1 0 0 0 0
  2701. 6 7 2 0 0 0 0
  2702. 7 8 1 0 0 0 0
  2703. 8 9 2 0 0 0 0
  2704. 9 10 1 0 0 0 0
  2705. 11 12 1 0 0 0 0
  2706. 11 15 1 0 0 0 0
  2707. 12 13 1 0 0 0 0
  2708. 12 14 1 0 0 0 0
  2709. 15 16 1 0 0 0 0
  2710. 16 17 1 0 0 0 0
  2711. 17 18 3 0 0 0 0
  2712. M END
  2713. > <Comp_ID>
  2714. 23967
  2715.  
  2716. > <Orign>
  2717. ChemDiv
  2718.  
  2719. > <PlateID_384>
  2720. 69
  2721.  
  2722. > <Barcode_384>
  2723. CDI06-84-FMP01-00001
  2724.  
  2725. > <Mol_Weight>
  2726. 310.402
  2727.  
  2728. > <ID_Number>
  2729. 0075-0007
  2730.  
  2731. > <PosID_384>
  2732. O06
  2733.  
  2734. > <H_acceptor>
  2735. 7
  2736.  
  2737. > <H_donor>
  2738. 0
  2739.  
  2740. > <Lipinski_5>
  2741. TRUE
  2742.  
  2743. > <Lipinski_violations>
  2744. 0
  2745.  
  2746. > <Polarizability>
  2747. 32.16
  2748.  
  2749. > <logP>
  2750. 1.7801
  2751.  
  2752. > <logSw>
  2753. -2.44347
  2754.  
  2755. $$$$
  2756. 23969_ChemDiv_3690-0783
  2757. -OEChem-01281016552D
  2758.  
  2759. 15 15 0 0 0 0 0 0 0999 V2000
  2760. -0.5170 1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2761. -0.5170 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2762. 0.3750 2.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2763. -1.3670 2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2764. -2.2330 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2765. -2.2330 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2766. -1.3670 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2767. -1.3670 -0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2768. 0.3750 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2769. 0.3750 -0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2770. 1.2170 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2771. 1.2170 -1.7750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  2772. 2.2290 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2773. 0.2330 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2774. 1.2170 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2775. 1 2 1 0 0 0 0
  2776. 1 7 1 0 0 0 0
  2777. 1 9 1 0 0 0 0
  2778. 2 3 2 0 0 0 0
  2779. 2 4 1 0 0 0 0
  2780. 4 5 1 0 0 0 0
  2781. 5 6 1 0 0 0 0
  2782. 6 7 1 0 0 0 0
  2783. 7 8 2 0 0 0 0
  2784. 9 10 1 0 0 0 0
  2785. 10 11 1 0 0 0 0
  2786. 11 12 1 0 0 0 0
  2787. 12 13 1 0 0 0 0
  2788. 12 14 1 0 0 0 0
  2789. 12 15 1 0 0 0 0
  2790. M CHG 1 12 1
  2791. M END
  2792. > <Comp_ID>
  2793. 23969
  2794.  
  2795. > <Orign>
  2796. ChemDiv
  2797.  
  2798. > <PlateID_384>
  2799. 69
  2800.  
  2801. > <Barcode_384>
  2802. CDI06-84-FMP01-00001
  2803.  
  2804. > <Mol_Weight>
  2805. 213.301
  2806.  
  2807. > <ID_Number>
  2808. 3690-0783
  2809.  
  2810. > <PosID_384>
  2811. A07
  2812.  
  2813. > <H_acceptor>
  2814. 2
  2815.  
  2816. > <H_donor>
  2817. 0
  2818.  
  2819. > <Lipinski_5>
  2820. TRUE
  2821.  
  2822. > <Lipinski_violations>
  2823. 0
  2824.  
  2825. > <Polarizability>
  2826. 22.608
  2827.  
  2828. > <logP>
  2829. -0.7594
  2830.  
  2831. > <logSw>
  2832. 0.38038
  2833.  
  2834. $$$$
  2835. 23980_ChemDiv_000A-0637
  2836. -OEChem-01281016552D
  2837.  
  2838. 24 26 0 1 0 0 0 0 0999 V2000
  2839. 0.5460 -0.2830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2840. -0.0630 0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2841. -0.9750 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2842. -0.9750 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2843. 0.0130 -1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2844. -1.8460 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2845. -2.7170 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2846. -2.7170 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2847. -1.8460 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2848. -1.8460 1.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2849. -2.7170 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2850. -3.5880 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2851. -3.5880 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2852. -1.8460 -2.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
  2853. 0.1380 1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2854. 1.0540 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2855. 2.0670 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2856. 2.5710 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2857. 2.0460 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2858. 1.0290 -1.1630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  2859. 0.5250 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2860. 3.5830 -0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2861. 0.8330 1.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2862. 1.0960 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2863. 1 2 1 0 0 0 0
  2864. 1 5 1 0 0 0 0
  2865. 1 16 1 0 0 0 0
  2866. 1 20 1 0 0 0 0
  2867. 2 3 1 0 0 0 0
  2868. 2 15 2 0 0 0 0
  2869. 3 4 1 0 0 0 0
  2870. 3 9 2 0 0 0 0
  2871. 4 5 1 0 0 0 0
  2872. 4 6 2 0 0 0 0
  2873. 6 7 1 0 0 0 0
  2874. 6 14 1 0 0 0 0
  2875. 7 8 2 0 0 0 0
  2876. 7 12 1 0 0 0 0
  2877. 8 9 1 0 0 0 0
  2878. 9 10 1 0 0 0 0
  2879. 10 11 1 0 0 0 0
  2880. 12 13 1 0 0 0 0
  2881. 16 17 2 0 0 0 0
  2882. 16 23 1 0 0 0 0
  2883. 17 18 1 0 0 0 0
  2884. 18 19 1 0 0 0 0
  2885. 18 22 2 0 0 0 0
  2886. 19 20 1 0 0 0 0
  2887. 20 21 1 0 0 0 0
  2888. 23 24 1 0 0 0 0
  2889. M END
  2890. > <Comp_ID>
  2891. 23980
  2892.  
  2893. > <Orign>
  2894. ChemDiv
  2895.  
  2896. > <PlateID_384>
  2897. 69
  2898.  
  2899. > <Barcode_384>
  2900. CDI06-84-FMP01-00001
  2901.  
  2902. > <Mol_Weight>
  2903. 352.77
  2904.  
  2905. > <ID_Number>
  2906. 000A-0637
  2907.  
  2908. > <PosID_384>
  2909. L07
  2910.  
  2911. > <H_acceptor>
  2912. 6
  2913.  
  2914. > <H_donor>
  2915. 0
  2916.  
  2917. > <Lipinski_5>
  2918. TRUE
  2919.  
  2920. > <Lipinski_violations>
  2921. 0
  2922.  
  2923. > <Polarizability>
  2924. 33.527
  2925.  
  2926. > <logP>
  2927. 0.53547
  2928.  
  2929. > <logSw>
  2930. -2.18399
  2931.  
  2932. $$$$
  2933. 23985_ChemDiv_0180-0383
  2934. -OEChem-01281016552D
  2935.  
  2936. 24 25 0 1 0 0 0 0 0999 V2000
  2937. -0.5420 1.2580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2938. -1.4080 1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2939. -2.2830 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2940. -2.5000 0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2941. -3.4670 0.2080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  2942. -3.8710 1.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2943. -3.1330 1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2944. -3.1330 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2945. -2.2830 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2946. -1.4080 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2947. 0.3420 0.7580 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
  2948. 0.3420 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2949. 1.2000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2950. 1.2000 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  2951. 2.0540 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2952. 2.0290 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2953. 0.3330 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2954. -0.5420 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2955. 1.2250 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2956. 2.1580 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2957. 3.0130 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  2958. 3.8670 1.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  2959. -0.0380 2.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2960. -1.0250 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  2961. 1 2 1 0 0 0 0
  2962. 1 11 1 0 0 0 0
  2963. 1 23 2 0 0 0 0
  2964. 1 24 2 0 0 0 0
  2965. 2 3 1 0 0 0 0
  2966. 2 10 2 0 0 0 0
  2967. 3 4 2 0 0 0 0
  2968. 3 7 1 0 0 0 0
  2969. 4 5 1 0 0 0 0
  2970. 5 6 1 0 0 0 0
  2971. 6 7 2 0 0 0 0
  2972. 7 8 1 0 0 0 0
  2973. 8 9 2 0 0 0 0
  2974. 9 10 1 0 0 0 0
  2975. 11 12 1 0 0 0 0
  2976. 11 19 1 0 0 0 0
  2977. 12 13 1 0 0 0 0
  2978. 13 14 1 0 0 0 0
  2979. 14 15 1 0 0 0 0
  2980. 14 17 1 0 0 0 0
  2981. 15 16 1 0 0 0 0
  2982. 17 18 1 0 0 0 0
  2983. 19 20 1 0 0 0 0
  2984. 20 21 1 0 0 0 0
  2985. 21 22 3 0 0 0 0
  2986. M CHG 1 14 1
  2987. M END
  2988. > <Comp_ID>
  2989. 23985
  2990.  
  2991. > <Orign>
  2992. ChemDiv
  2993.  
  2994. > <PlateID_384>
  2995. 69
  2996.  
  2997. > <Barcode_384>
  2998. CDI06-84-FMP01-00001
  2999.  
  3000. > <Mol_Weight>
  3001. 367.498
  3002.  
  3003. > <ID_Number>
  3004. 0180-0383
  3005.  
  3006. > <PosID_384>
  3007. A08
  3008.  
  3009. > <H_acceptor>
  3010. 8
  3011.  
  3012. > <H_donor>
  3013. 0
  3014.  
  3015. > <Lipinski_5>
  3016. TRUE
  3017.  
  3018. > <Lipinski_violations>
  3019. 0
  3020.  
  3021. > <Polarizability>
  3022. 39.016
  3023.  
  3024. > <logP>
  3025. 1.8901
  3026.  
  3027. > <logSw>
  3028. -3.2125
  3029.  
  3030. $$$$
  3031. 23986_ChemDiv_C614-0312
  3032. -OEChem-01281016552D
  3033.  
  3034. 26 28 0 1 0 0 0 0 0999 V2000
  3035. -0.8040 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3036. -1.6040 1.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3037. -2.4170 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3038. -3.4000 1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3039. -3.7080 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3040. -3.0380 -0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3041. -4.6830 0.3670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  3042. -4.0710 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3043. -3.7630 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3044. -2.7710 3.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3045. -2.1000 2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3046. -1.1040 2.6920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3047. -0.4420 3.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3048. 0.5420 3.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3049. 0.8540 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3050. 0.1790 1.5210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3051. 0.4790 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3052. -0.1880 -0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3053. 1.4580 0.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3054. 1.7580 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3055. 2.7290 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3056. 3.0330 -1.7460 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  3057. 4.0130 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3058. 4.6790 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3059. 2.3670 -2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3060. 2.6710 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3061. 1 2 2 0 0 0 0
  3062. 1 12 1 0 0 0 0
  3063. 1 16 1 0 0 0 0
  3064. 2 3 1 0 0 0 0
  3065. 3 4 1 0 0 0 0
  3066. 3 11 2 0 0 0 0
  3067. 4 5 1 0 0 0 0
  3068. 4 8 2 0 0 0 0
  3069. 5 6 2 0 0 0 0
  3070. 5 7 1 0 0 0 0
  3071. 8 9 1 0 0 0 0
  3072. 9 10 2 0 0 0 0
  3073. 10 11 1 0 0 0 0
  3074. 11 12 1 0 0 0 0
  3075. 12 13 1 0 0 0 0
  3076. 13 14 1 0 0 0 0
  3077. 14 15 1 0 0 0 0
  3078. 15 16 1 0 0 0 0
  3079. 16 17 1 0 0 0 0
  3080. 17 18 2 0 0 0 0
  3081. 17 19 1 0 0 0 0
  3082. 19 20 1 0 0 0 0
  3083. 20 21 1 0 0 0 0
  3084. 21 22 1 0 0 0 0
  3085. 22 23 1 0 0 0 0
  3086. 22 25 1 0 0 0 0
  3087. 23 24 1 0 0 0 0
  3088. 25 26 1 0 0 0 0
  3089. M CHG 2 7 -1 22 1
  3090. M END
  3091. > <Comp_ID>
  3092. 23986
  3093.  
  3094. > <Orign>
  3095. ChemDiv
  3096.  
  3097. > <PlateID_384>
  3098. 69
  3099.  
  3100. > <Barcode_384>
  3101. CDI06-84-FMP01-00001
  3102.  
  3103. > <Mol_Weight>
  3104. 356.446
  3105.  
  3106. > <ID_Number>
  3107. C614-0312
  3108.  
  3109. > <PosID_384>
  3110. B08
  3111.  
  3112. > <H_acceptor>
  3113. 4
  3114.  
  3115. > <H_donor>
  3116. 3
  3117.  
  3118. > <Lipinski_5>
  3119. TRUE
  3120.  
  3121. > <Lipinski_violations>
  3122. 0
  3123.  
  3124. > <Polarizability>
  3125. 40.139
  3126.  
  3127. > <logP>
  3128. 3.1318
  3129.  
  3130. > <logSw>
  3131. -0.69334
  3132.  
  3133. $$$$
  3134. 23988_ChemDiv_C614-0315
  3135. -OEChem-01281016552D
  3136.  
  3137. 25 28 0 1 0 0 0 0 0999 V2000
  3138. 0.9710 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3139. 0.1630 -0.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3140. -0.6460 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3141. -1.6290 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3142. -1.9380 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3143. -2.9080 -0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3144. -3.3170 -1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3145. -4.3080 -1.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3146. -4.5130 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3147. -3.6500 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3148. -1.2710 -1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3149. -2.3000 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3150. -1.9880 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3151. -1.0040 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3152. -0.3290 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3153. 0.6580 1.3710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3154. 1.3330 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3155. 2.3170 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3156. 2.6250 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3157. 1.9500 0.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3158. 2.2500 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3159. 1.5790 -1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3160. 3.2290 -0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3161. 3.5290 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3162. 4.5080 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3163. 1 2 2 0 0 0 0
  3164. 1 16 1 0 0 0 0
  3165. 1 20 1 0 0 0 0
  3166. 2 3 1 0 0 0 0
  3167. 3 4 1 0 0 0 0
  3168. 3 15 2 0 0 0 0
  3169. 4 5 1 0 0 0 0
  3170. 4 12 2 0 0 0 0
  3171. 5 6 1 0 0 0 0
  3172. 5 11 2 0 0 0 0
  3173. 6 7 1 0 0 0 0
  3174. 6 10 1 0 0 0 0
  3175. 7 8 2 0 0 0 0
  3176. 8 9 1 0 0 0 0
  3177. 9 10 2 0 0 0 0
  3178. 12 13 1 0 0 0 0
  3179. 13 14 2 0 0 0 0
  3180. 14 15 1 0 0 0 0
  3181. 15 16 1 0 0 0 0
  3182. 16 17 1 0 0 0 0
  3183. 17 18 1 0 0 0 0
  3184. 18 19 1 0 0 0 0
  3185. 19 20 1 0 0 0 0
  3186. 20 21 1 0 0 0 0
  3187. 21 22 2 0 0 0 0
  3188. 21 23 1 0 0 0 0
  3189. 23 24 1 0 0 0 0
  3190. 24 25 1 0 0 0 0
  3191. M END
  3192. > <Comp_ID>
  3193. 23988
  3194.  
  3195. > <Orign>
  3196. ChemDiv
  3197.  
  3198. > <PlateID_384>
  3199. 69
  3200.  
  3201. > <Barcode_384>
  3202. CDI06-84-FMP01-00001
  3203.  
  3204. > <Mol_Weight>
  3205. 336.371
  3206.  
  3207. > <ID_Number>
  3208. C614-0315
  3209.  
  3210. > <PosID_384>
  3211. D08
  3212.  
  3213. > <H_acceptor>
  3214. 4
  3215.  
  3216. > <H_donor>
  3217. 1
  3218.  
  3219. > <Lipinski_5>
  3220. TRUE
  3221.  
  3222. > <Lipinski_violations>
  3223. 0
  3224.  
  3225. > <Polarizability>
  3226. 36.921
  3227.  
  3228. > <logP>
  3229. 2.6736
  3230.  
  3231. > <logSw>
  3232. -1.95717
  3233.  
  3234. $$$$
  3235. 23989_ChemDiv_1217-1064A
  3236. -OEChem-01281016552D
  3237.  
  3238. 23 25 0 0 0 0 0 0 0999 V2000
  3239. -1.4790 0.6790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3240. -2.5130 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3241. -3.0250 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3242. -2.7290 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3243. -3.5540 -1.6920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3244. -4.3790 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3245. -4.0420 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3246. -4.5210 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3247. -4.0000 1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3248. -2.9750 1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3249. -0.4790 0.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3250. 0.0290 1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3251. 1.0460 1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3252. 1.5460 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3253. 2.5420 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3254. 3.0380 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3255. 2.9670 -0.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3256. 3.9630 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3257. 4.5170 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3258. 1.0380 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3259. 0.0460 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3260. -1.4790 1.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3261. -1.4790 -0.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3262. 1 2 1 0 0 0 0
  3263. 1 11 1 0 0 0 0
  3264. 1 22 2 0 0 0 0
  3265. 1 23 2 0 0 0 0
  3266. 2 3 1 0 0 0 0
  3267. 2 10 2 0 0 0 0
  3268. 3 4 2 0 0 0 0
  3269. 3 7 1 0 0 0 0
  3270. 4 5 1 0 0 0 0
  3271. 5 6 1 0 0 0 0
  3272. 6 7 2 0 0 0 0
  3273. 7 8 1 0 0 0 0
  3274. 8 9 2 0 0 0 0
  3275. 9 10 1 0 0 0 0
  3276. 11 12 1 0 0 0 0
  3277. 11 21 1 0 0 0 0
  3278. 12 13 1 0 0 0 0
  3279. 13 14 1 0 0 0 0
  3280. 14 15 1 0 0 0 0
  3281. 14 20 1 0 0 0 0
  3282. 15 16 2 0 0 0 0
  3283. 15 17 1 0 0 0 0
  3284. 17 18 1 0 0 0 0
  3285. 18 19 1 0 0 0 0
  3286. 20 21 1 0 0 0 0
  3287. M END
  3288. > <Comp_ID>
  3289. 23989
  3290.  
  3291. > <Orign>
  3292. ChemDiv
  3293.  
  3294. > <PlateID_384>
  3295. 69
  3296.  
  3297. > <Barcode_384>
  3298. CDI06-84-FMP01-00001
  3299.  
  3300. > <Mol_Weight>
  3301. 355.439
  3302.  
  3303. > <ID_Number>
  3304. 1217-1064A
  3305.  
  3306. > <PosID_384>
  3307. E08
  3308.  
  3309. > <H_acceptor>
  3310. 4
  3311.  
  3312. > <H_donor>
  3313. 0
  3314.  
  3315. > <Lipinski_5>
  3316. TRUE
  3317.  
  3318. > <Lipinski_violations>
  3319. 0
  3320.  
  3321. > <Polarizability>
  3322. 35.762
  3323.  
  3324. > <logP>
  3325. 1.088
  3326.  
  3327. > <logSw>
  3328. -4.9916
  3329.  
  3330. $$$$
  3331. 23990_ChemDiv_C614-0317
  3332. -OEChem-01281016552D
  3333.  
  3334. 26 29 0 1 0 0 0 0 0999 V2000
  3335. 2.4210 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3336. 1.6170 0.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3337. 0.8040 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3338. -0.1790 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3339. -0.4880 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3340. -1.4630 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3341. -1.7630 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3342. -2.7460 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3343. -3.4080 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3344. -4.3750 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3345. -4.6830 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3346. -4.0130 -2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3347. -3.0460 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3348. 0.1830 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3349. -0.8460 1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3350. -0.5420 2.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3351. 0.4500 2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3352. 1.1210 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3353. 2.1170 1.9420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3354. 2.7830 2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3355. 3.7630 2.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3356. 4.0750 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3357. 3.4000 0.7710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3358. 3.7040 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3359. 4.6790 -0.3880 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  3360. 3.0330 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3361. 1 2 2 0 0 0 0
  3362. 1 19 1 0 0 0 0
  3363. 1 23 1 0 0 0 0
  3364. 2 3 1 0 0 0 0
  3365. 3 4 1 0 0 0 0
  3366. 3 18 2 0 0 0 0
  3367. 4 5 1 0 0 0 0
  3368. 4 15 2 0 0 0 0
  3369. 5 6 1 0 0 0 0
  3370. 5 14 2 0 0 0 0
  3371. 6 7 1 0 0 0 0
  3372. 7 8 1 0 0 0 0
  3373. 8 9 1 0 0 0 0
  3374. 8 13 2 0 0 0 0
  3375. 9 10 2 0 0 0 0
  3376. 10 11 1 0 0 0 0
  3377. 11 12 2 0 0 0 0
  3378. 12 13 1 0 0 0 0
  3379. 15 16 1 0 0 0 0
  3380. 16 17 2 0 0 0 0
  3381. 17 18 1 0 0 0 0
  3382. 18 19 1 0 0 0 0
  3383. 19 20 1 0 0 0 0
  3384. 20 21 1 0 0 0 0
  3385. 21 22 1 0 0 0 0
  3386. 22 23 1 0 0 0 0
  3387. 23 24 1 0 0 0 0
  3388. 24 25 1 0 0 0 0
  3389. 24 26 2 0 0 0 0
  3390. M CHG 1 25 -1
  3391. M END
  3392. > <Comp_ID>
  3393. 23990
  3394.  
  3395. > <Orign>
  3396. ChemDiv
  3397.  
  3398. > <PlateID_384>
  3399. 69
  3400.  
  3401. > <Barcode_384>
  3402. CDI06-84-FMP01-00001
  3403.  
  3404. > <Mol_Weight>
  3405. 346.386
  3406.  
  3407. > <ID_Number>
  3408. C614-0317
  3409.  
  3410. > <PosID_384>
  3411. F08
  3412.  
  3413. > <H_acceptor>
  3414. 3
  3415.  
  3416. > <H_donor>
  3417. 2
  3418.  
  3419. > <Lipinski_5>
  3420. TRUE
  3421.  
  3422. > <Lipinski_violations>
  3423. 0
  3424.  
  3425. > <Polarizability>
  3426. 38.818
  3427.  
  3428. > <logP>
  3429. 3.2012
  3430.  
  3431. > <logSw>
  3432. -0.071109
  3433.  
  3434. $$$$
  3435. 23992_ChemDiv_C614-0318
  3436. -OEChem-01281016552D
  3437.  
  3438. 27 30 0 1 0 0 0 0 0999 V2000
  3439. 0.9670 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3440. 0.1630 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3441. -0.6500 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3442. -1.6330 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3443. -1.9420 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3444. -2.9170 -0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3445. -3.2210 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3446. -4.1920 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3447. -4.5040 -2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3448. -3.8380 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3449. -2.8580 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3450. -2.5540 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3451. -1.2710 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3452. -2.3040 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3453. -1.9960 2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3454. -1.0040 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3455. -0.3330 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3456. 0.6630 2.2040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3457. 1.3290 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3458. 2.3080 2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3459. 2.6210 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3460. 1.9460 1.0380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3461. 2.2500 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3462. 1.5790 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3463. 3.2250 -0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3464. 3.5290 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3465. 4.5000 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3466. 1 2 2 0 0 0 0
  3467. 1 18 1 0 0 0 0
  3468. 1 22 1 0 0 0 0
  3469. 2 3 1 0 0 0 0
  3470. 3 4 1 0 0 0 0
  3471. 3 17 2 0 0 0 0
  3472. 4 5 1 0 0 0 0
  3473. 4 14 2 0 0 0 0
  3474. 5 6 1 0 0 0 0
  3475. 5 13 2 0 0 0 0
  3476. 6 7 1 0 0 0 0
  3477. 7 8 1 0 0 0 0
  3478. 7 12 2 0 0 0 0
  3479. 8 9 2 0 0 0 0
  3480. 9 10 1 0 0 0 0
  3481. 10 11 2 0 0 0 0
  3482. 11 12 1 0 0 0 0
  3483. 14 15 1 0 0 0 0
  3484. 15 16 2 0 0 0 0
  3485. 16 17 1 0 0 0 0
  3486. 17 18 1 0 0 0 0
  3487. 18 19 1 0 0 0 0
  3488. 19 20 1 0 0 0 0
  3489. 20 21 1 0 0 0 0
  3490. 21 22 1 0 0 0 0
  3491. 22 23 1 0 0 0 0
  3492. 23 24 2 0 0 0 0
  3493. 23 25 1 0 0 0 0
  3494. 25 26 1 0 0 0 0
  3495. 26 27 1 0 0 0 0
  3496. M END
  3497. > <Comp_ID>
  3498. 23992
  3499.  
  3500. > <Orign>
  3501. ChemDiv
  3502.  
  3503. > <PlateID_384>
  3504. 69
  3505.  
  3506. > <Barcode_384>
  3507. CDI06-84-FMP01-00001
  3508.  
  3509. > <Mol_Weight>
  3510. 361.421
  3511.  
  3512. > <ID_Number>
  3513. C614-0318
  3514.  
  3515. > <PosID_384>
  3516. H08
  3517.  
  3518. > <H_acceptor>
  3519. 3
  3520.  
  3521. > <H_donor>
  3522. 2
  3523.  
  3524. > <Lipinski_5>
  3525. TRUE
  3526.  
  3527. > <Lipinski_violations>
  3528. 0
  3529.  
  3530. > <Polarizability>
  3531. 41.108
  3532.  
  3533. > <logP>
  3534. 4.4719
  3535.  
  3536. > <logSw>
  3537. -3.5927
  3538.  
  3539. $$$$
  3540. 23997_ChemDiv_8012-3365
  3541. -OEChem-01281016552D
  3542.  
  3543. 21 22 0 1 0 0 0 0 0999 V2000
  3544. -0.8000 0.8080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3545. -1.7460 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3546. -2.2080 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3547. -1.7330 -0.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3548. -3.1830 -1.6960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3549. -3.6420 -0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3550. -3.1750 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3551. -3.6580 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3552. -3.1750 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3553. -2.2080 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3554. 0.1460 0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3555. 0.6420 -0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  3556. 0.1460 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3557. 0.6250 -1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3558. -0.8250 -0.8790 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  3559. 1.6290 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3560. 2.1250 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3561. 3.1500 0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3562. 3.6540 1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3563. -0.8000 1.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3564. -0.8000 -0.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3565. 1 2 1 0 0 0 0
  3566. 1 11 1 0 0 0 0
  3567. 1 20 2 0 0 0 0
  3568. 1 21 2 0 0 0 0
  3569. 2 3 1 0 0 0 0
  3570. 2 10 2 0 0 0 0
  3571. 3 4 2 0 0 0 0
  3572. 3 7 1 0 0 0 0
  3573. 4 5 1 0 0 0 0
  3574. 5 6 1 0 0 0 0
  3575. 6 7 2 0 0 0 0
  3576. 7 8 1 0 0 0 0
  3577. 8 9 2 0 0 0 0
  3578. 9 10 1 0 0 0 0
  3579. 11 12 1 0 0 0 0
  3580. 12 13 1 0 0 0 0
  3581. 12 16 1 0 0 0 0
  3582. 13 14 2 0 0 0 0
  3583. 13 15 1 0 0 0 0
  3584. 16 17 1 0 0 0 0
  3585. 17 18 1 0 0 0 0
  3586. 18 19 1 0 0 0 0
  3587. M CHG 1 15 -1
  3588. M END
  3589. > <Comp_ID>
  3590. 23997
  3591.  
  3592. > <Orign>
  3593. ChemDiv
  3594.  
  3595. > <PlateID_384>
  3596. 69
  3597.  
  3598. > <Barcode_384>
  3599. CDI06-84-FMP01-00001
  3600.  
  3601. > <Mol_Weight>
  3602. 347.44
  3603.  
  3604. > <ID_Number>
  3605. 8012-3365
  3606.  
  3607. > <PosID_384>
  3608. M08
  3609.  
  3610. > <H_acceptor>
  3611. 9
  3612.  
  3613. > <H_donor>
  3614. 2
  3615.  
  3616. > <Lipinski_5>
  3617. TRUE
  3618.  
  3619. > <Lipinski_violations>
  3620. 0
  3621.  
  3622. > <Polarizability>
  3623. 34.031
  3624.  
  3625. > <logP>
  3626. 1.1368
  3627.  
  3628. > <logSw>
  3629. -2.82846
  3630.  
  3631. $$$$
  3632. 23999_ChemDiv_8012-4641
  3633. -OEChem-01281016552D
  3634.  
  3635. 26 30 0 0 0 0 0 0 0999 V2000
  3636. 1.6420 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3637. 1.1580 -0.8290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3638. 0.3540 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3639. 1.9710 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3640. 0.7000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3641. -0.2630 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3642. -0.7250 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3643. -1.6790 -0.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3644. -2.2580 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3645. -3.1330 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3646. -4.0210 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3647. -4.5000 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3648. -3.7210 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3649. -2.8290 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3650. -3.7210 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3651. -3.2080 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3652. -2.2580 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3653. -4.0210 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3654. 2.5960 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3655. 3.0790 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3656. 4.4960 -0.0960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3657. 4.0670 0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3658. 3.0960 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3659. 2.5960 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3660. 1.6670 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3661. 1.1670 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3662. 1 2 1 0 0 0 0
  3663. 1 19 1 0 0 0 0
  3664. 1 26 2 0 0 0 0
  3665. 2 3 2 0 0 0 0
  3666. 2 4 2 0 0 0 0
  3667. 2 5 1 0 0 0 0
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  3674. 9 17 1 0 0 0 0
  3675. 10 11 1 0 0 0 0
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  3677. 11 18 1 0 0 0 0
  3678. 12 13 1 0 0 0 0
  3679. 13 14 1 0 0 0 0
  3680. 13 15 1 0 0 0 0
  3681. 15 16 1 0 0 0 0
  3682. 16 17 1 0 0 0 0
  3683. 16 18 1 0 0 0 0
  3684. 19 20 2 0 0 0 0
  3685. 19 23 1 0 0 0 0
  3686. 20 21 1 0 0 0 0
  3687. 21 22 1 0 0 0 0
  3688. 22 23 2 0 0 0 0
  3689. 23 24 1 0 0 0 0
  3690. 24 25 2 0 0 0 0
  3691. 25 26 1 0 0 0 0
  3692. M END
  3693. > <Comp_ID>
  3694. 23999
  3695.  
  3696. > <Orign>
  3697. ChemDiv
  3698.  
  3699. > <PlateID_384>
  3700. 69
  3701.  
  3702. > <Barcode_384>
  3703. CDI06-84-FMP01-00001
  3704.  
  3705. > <Mol_Weight>
  3706. 393.532
  3707.  
  3708. > <ID_Number>
  3709. 8012-4641
  3710.  
  3711. > <PosID_384>
  3712. O08
  3713.  
  3714. > <H_acceptor>
  3715. 7
  3716.  
  3717. > <H_donor>
  3718. 1
  3719.  
  3720. > <Lipinski_5>
  3721. TRUE
  3722.  
  3723. > <Lipinski_violations>
  3724. 0
  3725.  
  3726. > <Polarizability>
  3727. 41.468
  3728.  
  3729. > <logP>
  3730. 2.8812
  3731.  
  3732. > <logSw>
  3733. -5.5714
  3734.  
  3735. $$$$
  3736. 24007_ChemDiv_000A-0127
  3737. -OEChem-01281016552D
  3738.  
  3739. 24 26 0 0 0 0 0 0 0999 V2000
  3740. 0.0670 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3741. -0.8500 1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3742. -1.6710 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3743. -1.5630 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3744. -0.6380 -0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3745. 0.1830 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3746. 1.1000 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3747. -0.7170 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3748. -1.6960 -1.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3749. -2.1960 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3750. -3.2040 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3751. -3.6210 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3752. -3.7630 -1.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3753. -3.3080 -2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3754. -2.3080 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3755. -2.5880 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3756. -0.7460 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3757. 0.2040 2.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3758. 0.7130 1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3759. 1.7330 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3760. 2.1580 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3761. 2.3000 2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3762. 3.2830 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3763. 3.7580 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3764. 1 2 1 0 0 0 0
  3765. 1 6 1 0 0 0 0
  3766. 1 19 2 0 0 0 0
  3767. 2 3 1 0 0 0 0
  3768. 2 17 1 0 0 0 0
  3769. 3 4 1 0 0 0 0
  3770. 3 16 2 0 0 0 0
  3771. 4 5 1 0 0 0 0
  3772. 4 10 2 0 0 0 0
  3773. 5 6 1 0 0 0 0
  3774. 5 8 1 0 0 0 0
  3775. 6 7 2 0 0 0 0
  3776. 8 9 2 0 0 0 0
  3777. 9 10 1 0 0 0 0
  3778. 10 11 1 0 0 0 0
  3779. 11 12 2 0 0 0 0
  3780. 11 13 1 0 0 0 0
  3781. 13 14 1 0 0 0 0
  3782. 14 15 1 0 0 0 0
  3783. 17 18 2 0 0 0 0
  3784. 18 19 1 0 0 0 0
  3785. 19 20 1 0 0 0 0
  3786. 20 21 2 0 0 0 0
  3787. 20 22 1 0 0 0 0
  3788. 22 23 1 0 0 0 0
  3789. 23 24 1 0 0 0 0
  3790. M END
  3791. > <Comp_ID>
  3792. 24007
  3793.  
  3794. > <Orign>
  3795. ChemDiv
  3796.  
  3797. > <PlateID_384>
  3798. 69
  3799.  
  3800. > <Barcode_384>
  3801. CDI06-84-FMP01-00001
  3802.  
  3803. > <Mol_Weight>
  3804. 332.272
  3805.  
  3806. > <ID_Number>
  3807. 000A-0127
  3808.  
  3809. > <PosID_384>
  3810. G09
  3811.  
  3812. > <H_acceptor>
  3813. 8
  3814.  
  3815. > <H_donor>
  3816. 0
  3817.  
  3818. > <Lipinski_5>
  3819. TRUE
  3820.  
  3821. > <Lipinski_violations>
  3822. 0
  3823.  
  3824. > <Polarizability>
  3825. 30.198
  3826.  
  3827. > <logP>
  3828. 0.9312
  3829.  
  3830. > <logSw>
  3831. -1.24977
  3832.  
  3833. $$$$
  3834. 24017_ChemDiv_C105-2566
  3835. -OEChem-01281016552D
  3836.  
  3837. 29 32 0 0 0 0 0 0 0999 V2000
  3838. 0.0880 4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3839. 0.0880 3.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3840. -0.9130 3.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3841. 1.0880 3.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3842. 0.0880 2.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3843. -0.7670 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3844. -0.7670 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3845. -1.6290 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3846. -1.6290 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3847. -0.7630 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3848. -0.7630 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3849. -1.6290 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3850. -1.6290 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  3851. -0.7630 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3852. -0.7630 -5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3853. -1.6290 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3854. -2.4960 -5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3855. -2.4960 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3856. -2.4960 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3857. -2.4960 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3858. -2.4960 0.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3859. 0.9540 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3860. 1.9080 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3861. 2.4920 5.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  3862. 1.9080 5.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  3863. 0.9540 5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3864. 0.0880 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3865. -0.7790 5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3866. -0.7790 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3867. 1 2 1 0 0 0 0
  3868. 1 22 1 0 0 0 0
  3869. 1 29 2 0 0 0 0
  3870. 2 3 2 0 0 0 0
  3871. 2 4 2 0 0 0 0
  3872. 2 5 1 0 0 0 0
  3873. 5 6 1 0 0 0 0
  3874. 6 7 1 0 0 0 0
  3875. 7 8 1 0 0 0 0
  3876. 8 9 1 0 0 0 0
  3877. 8 21 2 0 0 0 0
  3878. 9 10 1 0 0 0 0
  3879. 9 20 1 0 0 0 0
  3880. 10 11 1 0 0 0 0
  3881. 11 12 1 0 0 0 0
  3882. 12 13 1 0 0 0 0
  3883. 12 19 1 0 0 0 0
  3884. 13 14 1 0 0 0 0
  3885. 13 18 1 0 0 0 0
  3886. 14 15 1 0 0 0 0
  3887. 15 16 1 0 0 0 0
  3888. 16 17 1 0 0 0 0
  3889. 17 18 1 0 0 0 0
  3890. 19 20 1 0 0 0 0
  3891. 22 23 2 0 0 0 0
  3892. 22 26 1 0 0 0 0
  3893. 23 24 1 0 0 0 0
  3894. 24 25 1 0 0 0 0
  3895. 25 26 2 0 0 0 0
  3896. 26 27 1 0 0 0 0
  3897. 27 28 2 0 0 0 0
  3898. 28 29 1 0 0 0 0
  3899. M CHG 1 13 1
  3900. M END
  3901. > <Comp_ID>
  3902. 24017
  3903.  
  3904. > <Orign>
  3905. ChemDiv
  3906.  
  3907. > <PlateID_384>
  3908. 69
  3909.  
  3910. > <Barcode_384>
  3911. CDI06-84-FMP01-00001
  3912.  
  3913. > <Mol_Weight>
  3914. 437.589
  3915.  
  3916. > <ID_Number>
  3917. C105-2566
  3918.  
  3919. > <PosID_384>
  3920. A10
  3921.  
  3922. > <H_acceptor>
  3923. 8
  3924.  
  3925. > <H_donor>
  3926. 1
  3927.  
  3928. > <Lipinski_5>
  3929. TRUE
  3930.  
  3931. > <Lipinski_violations>
  3932. 0
  3933.  
  3934. > <Polarizability>
  3935. 46.354
  3936.  
  3937. > <logP>
  3938. 1.411
  3939.  
  3940. > <logSw>
  3941. -3.15762
  3942.  
  3943. $$$$
  3944. 24018_ChemDiv_000A-0305
  3945. -OEChem-01281016552D
  3946.  
  3947. 15 15 0 0 0 0 0 0 0999 V2000
  3948. 2.3830 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3949. 2.7960 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3950. 2.2330 1.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3951. 3.7920 0.6420 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  3952. 2.0380 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3953. 1.0630 0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3954. 0.4130 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3955. 0.7830 -0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  3956. 1.7790 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3957. -0.5830 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3958. -1.2130 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3959. -2.1880 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3960. -2.8210 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3961. -3.7960 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3962. 2.7580 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  3963. 1 2 1 0 0 0 0
  3964. 1 5 1 0 0 0 0
  3965. 1 9 1 0 0 0 0
  3966. 1 15 1 0 0 0 0
  3967. 2 3 2 0 0 0 0
  3968. 2 4 1 0 0 0 0
  3969. 5 6 1 0 0 0 0
  3970. 6 7 1 0 0 0 0
  3971. 7 8 1 0 0 0 0
  3972. 7 10 1 0 0 0 0
  3973. 8 9 1 0 0 0 0
  3974. 10 11 1 0 0 0 0
  3975. 11 12 1 0 0 0 0
  3976. 12 13 1 0 0 0 0
  3977. 13 14 1 0 0 0 0
  3978. M CHG 1 4 -1
  3979. M END
  3980. > <Comp_ID>
  3981. 24018
  3982.  
  3983. > <Orign>
  3984. ChemDiv
  3985.  
  3986. > <PlateID_384>
  3987. 69
  3988.  
  3989. > <Barcode_384>
  3990. CDI06-84-FMP01-00001
  3991.  
  3992. > <Mol_Weight>
  3993. 216.277
  3994.  
  3995. > <ID_Number>
  3996. 000A-0305
  3997.  
  3998. > <PosID_384>
  3999. B10
  4000.  
  4001. > <H_acceptor>
  4002. 4
  4003.  
  4004. > <H_donor>
  4005. 1
  4006.  
  4007. > <Lipinski_5>
  4008. TRUE
  4009.  
  4010. > <Lipinski_violations>
  4011. 0
  4012.  
  4013. > <Polarizability>
  4014. 22.182
  4015.  
  4016. > <logP>
  4017. 1.9526
  4018.  
  4019. > <logSw>
  4020. 0.90892
  4021.  
  4022. $$$$
  4023. 24019_ChemDiv_C105-2590
  4024. -OEChem-01281016552D
  4025.  
  4026. 31 34 0 0 0 0 0 0 0999 V2000
  4027. 1.8290 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4028. 1.8290 3.0080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4029. 2.8330 3.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4030. 0.8330 3.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4031. 1.8290 2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4032. 0.9750 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4033. 0.9750 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4034. 0.1130 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4035. 0.1130 -0.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4036. -0.7540 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4037. -1.6210 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4038. -2.4920 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4039. -2.4920 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  4040. -3.3630 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4041. -3.3670 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4042. -4.2380 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4043. -4.2380 -5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4044. -3.3670 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4045. -2.5130 -5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4046. -2.5130 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4047. -1.6130 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4048. -0.7540 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4049. -0.7540 0.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4050. 2.6960 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4051. 3.6500 4.2040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4052. 4.2330 5.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4053. 3.6500 5.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4054. 2.6960 5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4055. 1.8290 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4056. 0.9630 5.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4057. 0.9630 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4058. 1 2 1 0 0 0 0
  4059. 1 24 1 0 0 0 0
  4060. 1 31 2 0 0 0 0
  4061. 2 3 2 0 0 0 0
  4062. 2 4 2 0 0 0 0
  4063. 2 5 1 0 0 0 0
  4064. 5 6 1 0 0 0 0
  4065. 6 7 1 0 0 0 0
  4066. 7 8 1 0 0 0 0
  4067. 8 9 1 0 0 0 0
  4068. 8 23 2 0 0 0 0
  4069. 9 10 1 0 0 0 0
  4070. 10 11 1 0 0 0 0
  4071. 10 22 1 0 0 0 0
  4072. 11 12 1 0 0 0 0
  4073. 12 13 1 0 0 0 0
  4074. 13 14 1 0 0 0 0
  4075. 13 21 1 0 0 0 0
  4076. 14 15 1 0 0 0 0
  4077. 15 16 1 0 0 0 0
  4078. 15 20 2 0 0 0 0
  4079. 16 17 2 0 0 0 0
  4080. 17 18 1 0 0 0 0
  4081. 18 19 2 0 0 0 0
  4082. 19 20 1 0 0 0 0
  4083. 21 22 1 0 0 0 0
  4084. 24 25 2 0 0 0 0
  4085. 24 28 1 0 0 0 0
  4086. 25 26 1 0 0 0 0
  4087. 26 27 1 0 0 0 0
  4088. 27 28 2 0 0 0 0
  4089. 28 29 1 0 0 0 0
  4090. 29 30 2 0 0 0 0
  4091. 30 31 1 0 0 0 0
  4092. M CHG 1 13 1
  4093. M END
  4094. > <Comp_ID>
  4095. 24019
  4096.  
  4097. > <Orign>
  4098. ChemDiv
  4099.  
  4100. > <PlateID_384>
  4101. 69
  4102.  
  4103. > <Barcode_384>
  4104. CDI06-84-FMP01-00001
  4105.  
  4106. > <Mol_Weight>
  4107. 459.595
  4108.  
  4109. > <ID_Number>
  4110. C105-2590
  4111.  
  4112. > <PosID_384>
  4113. C10
  4114.  
  4115. > <H_acceptor>
  4116. 8
  4117.  
  4118. > <H_donor>
  4119. 2
  4120.  
  4121. > <Lipinski_5>
  4122. TRUE
  4123.  
  4124. > <Lipinski_violations>
  4125. 0
  4126.  
  4127. > <Polarizability>
  4128. 49.448
  4129.  
  4130. > <logP>
  4131. 1.8714
  4132.  
  4133. > <logSw>
  4134. -0.72567
  4135.  
  4136. $$$$
  4137. 24020_ChemDiv_000A-0307
  4138. -OEChem-01281016552D
  4139.  
  4140. 22 24 0 1 0 0 0 0 0999 V2000
  4141. 0.8670 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4142. 0.8670 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4143. -0.0130 2.4880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  4144. -0.8710 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4145. -0.8710 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4146. -0.0130 0.5040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  4147. -0.0420 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4148. 0.8380 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4149. 0.8380 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4150. -0.0130 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4151. -0.8710 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4152. -0.9040 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4153. -1.7330 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4154. -2.6170 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4155. -2.6170 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4156. -1.7330 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4157. -3.4960 0.5040 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
  4158. 1.7540 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4159. 1.7540 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4160. 2.6130 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4161. 2.6170 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4162. 3.4920 0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  4163. 1 2 1 0 0 0 0
  4164. 1 6 1 0 0 0 0
  4165. 1 19 1 0 0 0 0
  4166. 2 3 2 0 0 0 0
  4167. 2 18 1 0 0 0 0
  4168. 3 4 1 0 0 0 0
  4169. 4 5 1 0 0 0 0
  4170. 4 16 2 0 0 0 0
  4171. 5 6 1 0 0 0 0
  4172. 5 13 2 0 0 0 0
  4173. 6 7 1 0 0 0 0
  4174. 7 8 1 0 0 0 0
  4175. 7 12 2 0 0 0 0
  4176. 8 9 2 0 0 0 0
  4177. 9 10 1 0 0 0 0
  4178. 10 11 2 0 0 0 0
  4179. 11 12 1 0 0 0 0
  4180. 13 14 1 0 0 0 0
  4181. 14 15 2 0 0 0 0
  4182. 14 17 1 0 0 0 0
  4183. 15 16 1 0 0 0 0
  4184. 19 20 1 0 0 0 0
  4185. 20 21 2 0 0 0 0
  4186. 20 22 1 0 0 0 0
  4187. M CHG 2 3 1 22 -1
  4188. M END
  4189. > <Comp_ID>
  4190. 24020
  4191.  
  4192. > <Orign>
  4193. ChemDiv
  4194.  
  4195. > <PlateID_384>
  4196. 69
  4197.  
  4198. > <Barcode_384>
  4199. CDI06-84-FMP01-00001
  4200.  
  4201. > <Mol_Weight>
  4202. 359.223
  4203.  
  4204. > <ID_Number>
  4205. 000A-0307
  4206.  
  4207. > <PosID_384>
  4208. D10
  4209.  
  4210. > <H_acceptor>
  4211. 4
  4212.  
  4213. > <H_donor>
  4214. 1
  4215.  
  4216. > <Lipinski_5>
  4217. TRUE
  4218.  
  4219. > <Lipinski_violations>
  4220. 0
  4221.  
  4222. > <Polarizability>
  4223. 34.189
  4224.  
  4225. > <logP>
  4226. 3.5115
  4227.  
  4228. > <logSw>
  4229. -3.3294
  4230.  
  4231. $$$$
  4232. 24021_ChemDiv_C113-0396
  4233. -OEChem-01281016552D
  4234.  
  4235. 17 18 0 0 0 0 0 0 0999 V2000
  4236. -0.3380 -0.4170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4237. -0.3380 0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4238. 0.5380 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4239. 1.5040 0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4240. 2.0920 1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4241. 1.5040 2.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4242. 0.5380 2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4243. -0.3380 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4244. -1.2170 2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4245. -1.2170 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4246. -0.3380 -1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4247. -1.2040 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4248. -2.0960 -2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4249. -0.8080 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4250. -1.7210 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4251. 0.6750 -0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4252. -1.3460 -0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4253. 1 2 1 0 0 0 0
  4254. 1 11 1 0 0 0 0
  4255. 1 16 2 0 0 0 0
  4256. 1 17 2 0 0 0 0
  4257. 2 3 1 0 0 0 0
  4258. 2 10 2 0 0 0 0
  4259. 3 4 2 0 0 0 0
  4260. 3 7 1 0 0 0 0
  4261. 4 5 1 0 0 0 0
  4262. 5 6 1 0 0 0 0
  4263. 6 7 2 0 0 0 0
  4264. 7 8 1 0 0 0 0
  4265. 8 9 2 0 0 0 0
  4266. 9 10 1 0 0 0 0
  4267. 11 12 1 0 0 0 0
  4268. 12 13 1 0 0 0 0
  4269. 12 14 1 0 0 0 0
  4270. 12 15 1 0 0 0 0
  4271. M END
  4272. > <Comp_ID>
  4273. 24021
  4274.  
  4275. > <Orign>
  4276. ChemDiv
  4277.  
  4278. > <PlateID_384>
  4279. 69
  4280.  
  4281. > <Barcode_384>
  4282. CDI06-84-FMP01-00001
  4283.  
  4284. > <Mol_Weight>
  4285. 271.365
  4286.  
  4287. > <ID_Number>
  4288. C113-0396
  4289.  
  4290. > <PosID_384>
  4291. E10
  4292.  
  4293. > <H_acceptor>
  4294. 6
  4295.  
  4296. > <H_donor>
  4297. 1
  4298.  
  4299. > <Lipinski_5>
  4300. TRUE
  4301.  
  4302. > <Lipinski_violations>
  4303. 0
  4304.  
  4305. > <Polarizability>
  4306. 28.473
  4307.  
  4308. > <logP>
  4309. 1.8004
  4310.  
  4311. > <logSw>
  4312. -6.2694
  4313.  
  4314. $$$$
  4315. 24023_ChemDiv_C361-2394
  4316. -OEChem-01281016552D
  4317.  
  4318. 30 34 0 0 0 0 0 0 0999 V2000
  4319. -0.8040 -2.2460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4320. -0.8040 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4321. 0.0630 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4322. 1.0130 -3.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4323. 1.5920 -4.2420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4324. 1.0130 -5.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4325. 0.0630 -4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4326. -0.8040 -5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4327. -1.6710 -4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4328. -1.6710 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4329. -0.8040 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4330. 0.0630 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4331. 0.0630 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4332. -0.8040 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4333. -0.8040 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4334. 0.0630 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4335. 0.0630 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4336. 0.9290 3.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4337. 1.7960 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4338. 1.8000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4339. 0.9290 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4340. 0.9290 4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4341. 0.0630 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4342. -0.8080 4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4343. -0.8080 3.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4344. -1.6710 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4345. -1.6710 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4346. -1.6710 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4347. -1.8040 -2.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4348. 0.1920 -2.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4349. 1 2 1 0 0 0 0
  4350. 1 11 1 0 0 0 0
  4351. 1 29 2 0 0 0 0
  4352. 1 30 2 0 0 0 0
  4353. 2 3 1 0 0 0 0
  4354. 2 10 2 0 0 0 0
  4355. 3 4 2 0 0 0 0
  4356. 3 7 1 0 0 0 0
  4357. 4 5 1 0 0 0 0
  4358. 5 6 1 0 0 0 0
  4359. 6 7 2 0 0 0 0
  4360. 7 8 1 0 0 0 0
  4361. 8 9 2 0 0 0 0
  4362. 9 10 1 0 0 0 0
  4363. 11 12 1 0 0 0 0
  4364. 11 28 1 0 0 0 0
  4365. 12 13 1 0 0 0 0
  4366. 13 14 1 0 0 0 0
  4367. 14 15 1 0 0 0 0
  4368. 14 27 1 0 0 0 0
  4369. 15 16 1 0 0 0 0
  4370. 15 26 2 0 0 0 0
  4371. 16 17 1 0 0 0 0
  4372. 16 21 1 0 0 0 0
  4373. 17 18 1 0 0 0 0
  4374. 17 25 2 0 0 0 0
  4375. 18 19 1 0 0 0 0
  4376. 18 22 2 0 0 0 0
  4377. 19 20 1 0 0 0 0
  4378. 20 21 1 0 0 0 0
  4379. 22 23 1 0 0 0 0
  4380. 23 24 2 0 0 0 0
  4381. 24 25 1 0 0 0 0
  4382. 27 28 1 0 0 0 0
  4383. M END
  4384. > <Comp_ID>
  4385. 24023
  4386.  
  4387. > <Orign>
  4388. ChemDiv
  4389.  
  4390. > <PlateID_384>
  4391. 69
  4392.  
  4393. > <Barcode_384>
  4394. CDI06-84-FMP01-00001
  4395.  
  4396. > <Mol_Weight>
  4397. 442.564
  4398.  
  4399. > <ID_Number>
  4400. C361-2394
  4401.  
  4402. > <PosID_384>
  4403. G10
  4404.  
  4405. > <H_acceptor>
  4406. 7
  4407.  
  4408. > <H_donor>
  4409. 0
  4410.  
  4411. > <Lipinski_5>
  4412. TRUE
  4413.  
  4414. > <Lipinski_violations>
  4415. 0
  4416.  
  4417. > <Polarizability>
  4418. 47.323
  4419.  
  4420. > <logP>
  4421. 3.0686
  4422.  
  4423. > <logSw>
  4424. -8.3619
  4425.  
  4426. $$$$
  4427. 24025_ChemDiv_C361-2424
  4428. -OEChem-01281016552D
  4429.  
  4430. 32 36 0 0 0 0 0 0 0999 V2000
  4431. -2.0960 -2.2420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4432. -2.0960 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4433. -1.2330 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4434. -0.2790 -3.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4435. 0.3080 -4.2460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4436. -0.2790 -5.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4437. -1.2330 -4.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4438. -2.0960 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4439. -2.9670 -4.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4440. -2.9670 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4441. -2.0960 -1.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4442. -2.9670 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4443. -2.9670 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4444. -2.0960 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4445. -2.0960 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4446. -1.2330 2.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4447. -0.3630 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4448. 0.4920 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4449. 0.4920 3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4450. -0.3630 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4451. -1.2330 3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4452. 1.3630 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4453. 2.2250 3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4454. 3.0960 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4455. 3.0960 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4456. 2.2250 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4457. 1.3630 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4458. -2.9670 2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4459. -1.2330 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4460. -1.2330 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4461. -3.1000 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4462. -1.1000 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4463. 1 2 1 0 0 0 0
  4464. 1 11 1 0 0 0 0
  4465. 1 31 2 0 0 0 0
  4466. 1 32 2 0 0 0 0
  4467. 2 3 1 0 0 0 0
  4468. 2 10 2 0 0 0 0
  4469. 3 4 2 0 0 0 0
  4470. 3 7 1 0 0 0 0
  4471. 4 5 1 0 0 0 0
  4472. 5 6 1 0 0 0 0
  4473. 6 7 2 0 0 0 0
  4474. 7 8 1 0 0 0 0
  4475. 8 9 2 0 0 0 0
  4476. 9 10 1 0 0 0 0
  4477. 11 12 1 0 0 0 0
  4478. 11 30 1 0 0 0 0
  4479. 12 13 1 0 0 0 0
  4480. 13 14 1 0 0 0 0
  4481. 14 15 1 0 0 0 0
  4482. 14 29 1 0 0 0 0
  4483. 15 16 1 0 0 0 0
  4484. 15 28 2 0 0 0 0
  4485. 16 17 1 0 0 0 0
  4486. 16 21 1 0 0 0 0
  4487. 17 18 1 0 0 0 0
  4488. 18 19 2 0 0 0 0
  4489. 19 20 1 0 0 0 0
  4490. 19 22 1 0 0 0 0
  4491. 20 21 1 0 0 0 0
  4492. 22 23 1 0 0 0 0
  4493. 22 27 2 0 0 0 0
  4494. 23 24 2 0 0 0 0
  4495. 24 25 1 0 0 0 0
  4496. 25 26 2 0 0 0 0
  4497. 26 27 1 0 0 0 0
  4498. 29 30 1 0 0 0 0
  4499. M END
  4500. > <Comp_ID>
  4501. 24025
  4502.  
  4503. > <Orign>
  4504. ChemDiv
  4505.  
  4506. > <PlateID_384>
  4507. 69
  4508.  
  4509. > <Barcode_384>
  4510. CDI06-84-FMP01-00001
  4511.  
  4512. > <Mol_Weight>
  4513. 468.602
  4514.  
  4515. > <ID_Number>
  4516. C361-2424
  4517.  
  4518. > <PosID_384>
  4519. I10
  4520.  
  4521. > <H_acceptor>
  4522. 7
  4523.  
  4524. > <H_donor>
  4525. 0
  4526.  
  4527. > <Lipinski_5>
  4528. TRUE
  4529.  
  4530. > <Lipinski_violations>
  4531. 0
  4532.  
  4533. > <Polarizability>
  4534. 50.801
  4535.  
  4536. > <logP>
  4537. 3.0473
  4538.  
  4539. > <logSw>
  4540. -9.0484
  4541.  
  4542. $$$$
  4543. 24028_ChemDiv_D234-0003
  4544. -OEChem-01281016552D
  4545.  
  4546. 31 34 0 0 0 0 0 0 0999 V2000
  4547. 2.5630 0.3460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4548. 3.0580 1.2130 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
  4549. 2.5630 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4550. 1.5670 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4551. 1.0630 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4552. 0.0750 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4553. -0.5170 3.7630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  4554. -1.4670 3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4555. -1.4670 2.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4556. -0.5170 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4557. -2.3290 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4558. -3.1830 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4559. -3.1830 3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4560. -2.3290 3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4561. -4.0580 3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4562. 1.5670 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4563. 2.5630 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4564. 3.0580 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4565. 4.0540 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4566. 2.0580 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4567. 1.0500 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4568. 0.5420 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4569. 1.0330 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4570. 0.5250 -3.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4571. -0.4710 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4572. -0.9830 -3.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4573. -0.9670 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4574. 2.0460 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4575. 2.5460 -1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4576. 1.5670 0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4577. 3.0580 -0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4578. 1 2 1 0 0 0 0
  4579. 1 20 1 0 0 0 0
  4580. 1 30 2 0 0 0 0
  4581. 1 31 2 0 0 0 0
  4582. 2 3 1 0 0 0 0
  4583. 3 4 1 0 0 0 0
  4584. 3 18 2 0 0 0 0
  4585. 4 5 2 0 0 0 0
  4586. 5 6 1 0 0 0 0
  4587. 5 16 1 0 0 0 0
  4588. 6 7 1 0 0 0 0
  4589. 6 10 2 0 0 0 0
  4590. 7 8 2 0 0 0 0
  4591. 8 9 1 0 0 0 0
  4592. 8 14 1 0 0 0 0
  4593. 9 10 1 0 0 0 0
  4594. 9 11 1 0 0 0 0
  4595. 11 12 2 0 0 0 0
  4596. 12 13 1 0 0 0 0
  4597. 13 14 2 0 0 0 0
  4598. 13 15 1 0 0 0 0
  4599. 16 17 2 0 0 0 0
  4600. 17 18 1 0 0 0 0
  4601. 18 19 1 0 0 0 0
  4602. 20 21 1 0 0 0 0
  4603. 20 29 2 0 0 0 0
  4604. 21 22 2 0 0 0 0
  4605. 22 23 1 0 0 0 0
  4606. 23 24 1 0 0 0 0
  4607. 23 28 2 0 0 0 0
  4608. 24 25 1 0 0 0 0
  4609. 25 26 2 0 0 0 0
  4610. 25 27 1 0 0 0 0
  4611. 28 29 1 0 0 0 0
  4612. M CHG 2 2 -1 7 1
  4613. M END
  4614. > <Comp_ID>
  4615. 24028
  4616.  
  4617. > <Orign>
  4618. ChemDiv
  4619.  
  4620. > <PlateID_384>
  4621. 69
  4622.  
  4623. > <Barcode_384>
  4624. CDI06-84-FMP01-00001
  4625.  
  4626. > <Mol_Weight>
  4627. 434.52
  4628.  
  4629. > <ID_Number>
  4630. D234-0003
  4631.  
  4632. > <PosID_384>
  4633. L10
  4634.  
  4635. > <H_acceptor>
  4636. 4
  4637.  
  4638. > <H_donor>
  4639. 2
  4640.  
  4641. > <Lipinski_5>
  4642. TRUE
  4643.  
  4644. > <Lipinski_violations>
  4645. 0
  4646.  
  4647. > <Polarizability>
  4648. 47.334
  4649.  
  4650. > <logP>
  4651. 3.3592
  4652.  
  4653. > <logSw>
  4654. -0.63156
  4655.  
  4656. $$$$
  4657. 24029_ChemDiv_C361-2453
  4658. -OEChem-01281016552D
  4659.  
  4660. 28 31 0 1 0 0 0 0 0999 V2000
  4661. -1.2460 -2.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4662. -1.2460 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4663. -0.3830 -3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4664. 0.5670 -3.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4665. 1.1580 -3.9960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  4666. 0.5670 -4.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4667. -0.3830 -4.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4668. -1.2460 -4.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4669. -2.1130 -4.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4670. -2.1130 -3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4671. -1.2460 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4672. -0.3830 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4673. -0.3830 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4674. -1.2460 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4675. -1.2460 1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4676. -0.3830 2.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4677. 0.4830 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4678. 1.3500 2.4880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  4679. 1.3500 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4680. 0.4830 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  4681. -0.3830 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4682. 0.4830 4.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4683. 2.2380 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4684. -2.1130 2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4685. -2.1130 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4686. -2.1130 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4687. -0.2460 -2.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4688. -2.2420 -2.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4689. 1 2 1 0 0 0 0
  4690. 1 11 1 0 0 0 0
  4691. 1 27 2 0 0 0 0
  4692. 1 28 2 0 0 0 0
  4693. 2 3 1 0 0 0 0
  4694. 2 10 2 0 0 0 0
  4695. 3 4 2 0 0 0 0
  4696. 3 7 1 0 0 0 0
  4697. 4 5 1 0 0 0 0
  4698. 5 6 1 0 0 0 0
  4699. 6 7 2 0 0 0 0
  4700. 7 8 1 0 0 0 0
  4701. 8 9 2 0 0 0 0
  4702. 9 10 1 0 0 0 0
  4703. 11 12 1 0 0 0 0
  4704. 11 26 1 0 0 0 0
  4705. 12 13 1 0 0 0 0
  4706. 13 14 1 0 0 0 0
  4707. 14 15 1 0 0 0 0
  4708. 14 25 1 0 0 0 0
  4709. 15 16 1 0 0 0 0
  4710. 15 24 2 0 0 0 0
  4711. 16 17 1 0 0 0 0
  4712. 16 21 1 0 0 0 0
  4713. 17 18 1 0 0 0 0
  4714. 18 19 1 0 0 0 0
  4715. 18 23 1 0 0 0 0
  4716. 19 20 1 0 0 0 0
  4717. 20 21 1 0 0 0 0
  4718. 20 22 1 0 0 0 0
  4719. 25 26 1 0 0 0 0
  4720. M END
  4721. > <Comp_ID>
  4722. 24029
  4723.  
  4724. > <Orign>
  4725. ChemDiv
  4726.  
  4727. > <PlateID_384>
  4728. 69
  4729.  
  4730. > <Barcode_384>
  4731. CDI06-84-FMP01-00001
  4732.  
  4733. > <Mol_Weight>
  4734. 422.574
  4735.  
  4736. > <ID_Number>
  4737. C361-2453
  4738.  
  4739. > <PosID_384>
  4740. M10
  4741.  
  4742. > <H_acceptor>
  4743. 7
  4744.  
  4745. > <H_donor>
  4746. 0
  4747.  
  4748. > <Lipinski_5>
  4749. TRUE
  4750.  
  4751. > <Lipinski_violations>
  4752. 0
  4753.  
  4754. > <Polarizability>
  4755. 45.003
  4756.  
  4757. > <logP>
  4758. 2.5169
  4759.  
  4760. > <logSw>
  4761. -5.1204
  4762.  
  4763. $$$$
  4764. 24037_ChemDiv_000A-0154
  4765. -OEChem-01281016552D
  4766.  
  4767. 33 36 0 1 0 0 0 0 0999 V2000
  4768. -3.0250 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4769. -2.9170 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4770. -3.8040 0.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4771. -4.4540 1.6420 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
  4772. -3.9750 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4773. -4.4790 3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4774. -5.4420 1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4775. -4.0040 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4776. -3.2460 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4777. -3.4580 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4778. -4.3830 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4779. -5.1290 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4780. -4.9250 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4781. -2.0330 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4782. -2.3170 2.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4783. -1.4210 2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4784. -1.1210 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4785. -0.1460 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4786. 0.1670 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4787. 1.1460 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4788. 1.8080 1.1540 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  4789. 1.5040 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4790. 0.5250 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4791. 2.9380 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4792. 3.0790 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4793. 4.1790 -0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4794. 4.3420 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4795. 3.5830 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4796. 3.7460 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4797. 4.6790 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4798. 5.4380 -2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4799. 5.2670 -1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4800. -0.6500 3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4801. 1 2 1 0 0 0 0
  4802. 1 5 2 0 0 0 0
  4803. 1 15 1 0 0 0 0
  4804. 2 3 1 0 0 0 0
  4805. 2 14 2 0 0 0 0
  4806. 3 4 1 0 0 0 0
  4807. 3 8 1 0 0 0 0
  4808. 4 5 1 0 0 0 0
  4809. 4 7 1 0 0 0 0
  4810. 5 6 1 0 0 0 0
  4811. 8 9 1 0 0 0 0
  4812. 8 13 2 0 0 0 0
  4813. 9 10 2 0 0 0 0
  4814. 10 11 1 0 0 0 0
  4815. 11 12 2 0 0 0 0
  4816. 12 13 1 0 0 0 0
  4817. 15 16 1 0 0 0 0
  4818. 16 17 1 0 0 0 0
  4819. 16 33 2 0 0 0 0
  4820. 17 18 1 0 0 0 0
  4821. 18 19 1 0 0 0 0
  4822. 18 23 1 0 0 0 0
  4823. 19 20 1 0 0 0 0
  4824. 20 21 1 0 0 0 0
  4825. 21 22 1 0 0 0 0
  4826. 21 24 1 0 0 0 0
  4827. 22 23 1 0 0 0 0
  4828. 24 25 1 0 0 0 0
  4829. 25 26 2 0 0 0 0
  4830. 26 27 1 0 0 0 0
  4831. 27 28 1 0 0 0 0
  4832. 27 32 2 0 0 0 0
  4833. 28 29 2 0 0 0 0
  4834. 29 30 1 0 0 0 0
  4835. 30 31 2 0 0 0 0
  4836. 31 32 1 0 0 0 0
  4837. M CHG 1 21 1
  4838. M END
  4839. > <Comp_ID>
  4840. 24037
  4841.  
  4842. > <Orign>
  4843. ChemDiv
  4844.  
  4845. > <PlateID_384>
  4846. 69
  4847.  
  4848. > <Barcode_384>
  4849. CDI06-84-FMP01-00001
  4850.  
  4851. > <Mol_Weight>
  4852. 445.567
  4853.  
  4854. > <ID_Number>
  4855. 000A-0154
  4856.  
  4857. > <PosID_384>
  4858. E11
  4859.  
  4860. > <H_acceptor>
  4861. 4
  4862.  
  4863. > <H_donor>
  4864. 1
  4865.  
  4866. > <Lipinski_5>
  4867. TRUE
  4868.  
  4869. > <Lipinski_violations>
  4870. 0
  4871.  
  4872. > <Polarizability>
  4873. 51.031
  4874.  
  4875. > <logP>
  4876. 2.45951
  4877.  
  4878. > <logSw>
  4879. -2.31475
  4880.  
  4881. $$$$
  4882. 24042_ChemDiv_6216-0204
  4883. -OEChem-01281016552D
  4884.  
  4885. 17 18 0 1 0 0 0 0 0999 V2000
  4886. -0.2830 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4887. 0.3080 -1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4888. -0.2830 -0.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
  4889. 0.0210 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4890. 1.0000 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4891. 1.3130 1.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4892. 2.2830 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4893. 2.5880 2.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4894. 2.9630 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4895. 1.6750 0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4896. -1.2330 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4897. -1.2330 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4898. -2.0960 -2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4899. -2.9670 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4900. -2.9670 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4901. -2.0960 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4902. 0.0210 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4903. 1 2 1 0 0 0 0
  4904. 1 12 1 0 0 0 0
  4905. 1 17 2 0 0 0 0
  4906. 2 3 1 0 0 0 0
  4907. 3 4 1 0 0 0 0
  4908. 3 11 1 0 0 0 0
  4909. 4 5 1 0 0 0 0
  4910. 5 6 1 0 0 0 0
  4911. 5 10 2 0 0 0 0
  4912. 6 7 1 0 0 0 0
  4913. 7 8 1 0 0 0 0
  4914. 7 9 1 0 0 0 0
  4915. 11 12 1 0 0 0 0
  4916. 11 16 2 0 0 0 0
  4917. 12 13 2 0 0 0 0
  4918. 13 14 1 0 0 0 0
  4919. 14 15 2 0 0 0 0
  4920. 15 16 1 0 0 0 0
  4921. M END
  4922. > <Comp_ID>
  4923. 24042
  4924.  
  4925. > <Orign>
  4926. ChemDiv
  4927.  
  4928. > <PlateID_384>
  4929. 69
  4930.  
  4931. > <Barcode_384>
  4932. CDI06-84-FMP01-00001
  4933.  
  4934. > <Mol_Weight>
  4935. 233.267
  4936.  
  4937. > <ID_Number>
  4938. 6216-0204
  4939.  
  4940. > <PosID_384>
  4941. J11
  4942.  
  4943. > <H_acceptor>
  4944. 3
  4945.  
  4946. > <H_donor>
  4947. 1
  4948.  
  4949. > <Lipinski_5>
  4950. TRUE
  4951.  
  4952. > <Lipinski_violations>
  4953. 0
  4954.  
  4955. > <Polarizability>
  4956. 24.791
  4957.  
  4958. > <logP>
  4959. 1.5019
  4960.  
  4961. > <logSw>
  4962. -1.99492
  4963.  
  4964. $$$$
  4965. 24043_ChemDiv_0685-0195
  4966. -OEChem-01281016552D
  4967.  
  4968. 23 24 0 1 0 0 0 0 0999 V2000
  4969. -1.0130 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4970. -0.9790 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4971. -1.9460 -0.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4972. -2.5380 0.0040 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
  4973. -1.9830 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4974. -2.3380 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4975. -3.5420 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4976. -2.2000 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4977. -3.1580 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4978. -3.4130 -3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4979. -2.6920 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4980. -1.7000 -3.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4981. -1.4790 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4982. -0.1420 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4983. -0.2960 1.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  4984. 0.6630 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4985. 0.9170 -0.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4986. 1.3830 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4987. 2.3500 1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4988. 3.0710 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4989. 2.8380 2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  4990. 1.8830 3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  4991. 3.5380 3.7000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  4992. 1 2 1 0 0 0 0
  4993. 1 5 2 0 0 0 0
  4994. 1 15 1 0 0 0 0
  4995. 2 3 1 0 0 0 0
  4996. 2 14 2 0 0 0 0
  4997. 3 4 1 0 0 0 0
  4998. 3 8 1 0 0 0 0
  4999. 4 5 1 0 0 0 0
  5000. 4 7 1 0 0 0 0
  5001. 5 6 1 0 0 0 0
  5002. 8 9 1 0 0 0 0
  5003. 8 13 2 0 0 0 0
  5004. 9 10 2 0 0 0 0
  5005. 10 11 1 0 0 0 0
  5006. 11 12 2 0 0 0 0
  5007. 12 13 1 0 0 0 0
  5008. 15 16 1 0 0 0 0
  5009. 16 17 2 0 0 0 0
  5010. 16 18 1 0 0 0 0
  5011. 18 19 1 0 0 0 0
  5012. 19 20 1 0 0 0 0
  5013. 20 21 1 0 0 0 0
  5014. 21 22 2 0 0 0 0
  5015. 21 23 1 0 0 0 0
  5016. M CHG 1 23 -1
  5017. M END
  5018. > <Comp_ID>
  5019. 24043
  5020.  
  5021. > <Orign>
  5022. ChemDiv
  5023.  
  5024. > <PlateID_384>
  5025. 69
  5026.  
  5027. > <Barcode_384>
  5028. CDI06-84-FMP01-00001
  5029.  
  5030. > <Mol_Weight>
  5031. 317.345
  5032.  
  5033. > <ID_Number>
  5034. 0685-0195
  5035.  
  5036. > <PosID_384>
  5037. K11
  5038.  
  5039. > <H_acceptor>
  5040. 4
  5041.  
  5042. > <H_donor>
  5043. 2
  5044.  
  5045. > <Lipinski_5>
  5046. TRUE
  5047.  
  5048. > <Lipinski_violations>
  5049. 0
  5050.  
  5051. > <Polarizability>
  5052. 33.018
  5053.  
  5054. > <logP>
  5055. 0.544
  5056.  
  5057. > <logSw>
  5058. 3.08318
  5059.  
  5060. $$$$
  5061. 24044_ChemDiv_000A-0702
  5062. -OEChem-01281016552D
  5063.  
  5064. 20 22 0 0 0 0 0 0 0999 V2000
  5065. 0.4170 0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5066. 1.3710 -0.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5067. 1.9500 0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5068. 1.3710 1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5069. 0.4170 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5070. -0.4580 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5071. -1.3250 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5072. -1.3250 0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5073. -0.4580 -0.2040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5074. -2.2080 -0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5075. -2.2080 1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5076. -3.0630 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5077. -0.4580 2.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5078. 1.6710 2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5079. 1.7040 -0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5080. 2.6960 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5081. 3.0580 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5082. 2.4250 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5083. 1.4380 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5084. 1.0750 -1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5085. 1 2 1 0 0 0 0
  5086. 1 5 1 0 0 0 0
  5087. 1 9 2 0 0 0 0
  5088. 2 3 1 0 0 0 0
  5089. 2 15 1 0 0 0 0
  5090. 3 4 2 0 0 0 0
  5091. 4 5 1 0 0 0 0
  5092. 4 14 1 0 0 0 0
  5093. 5 6 2 0 0 0 0
  5094. 6 7 1 0 0 0 0
  5095. 6 13 1 0 0 0 0
  5096. 7 8 2 0 0 0 0
  5097. 7 11 1 0 0 0 0
  5098. 8 9 1 0 0 0 0
  5099. 8 10 1 0 0 0 0
  5100. 11 12 1 0 0 0 0
  5101. 15 16 1 0 0 0 0
  5102. 15 20 2 0 0 0 0
  5103. 16 17 2 0 0 0 0
  5104. 17 18 1 0 0 0 0
  5105. 18 19 2 0 0 0 0
  5106. 19 20 1 0 0 0 0
  5107. M END
  5108. > <Comp_ID>
  5109. 24044
  5110.  
  5111. > <Orign>
  5112. ChemDiv
  5113.  
  5114. > <PlateID_384>
  5115. 69
  5116.  
  5117. > <Barcode_384>
  5118. CDI06-84-FMP01-00001
  5119.  
  5120. > <Mol_Weight>
  5121. 267.332
  5122.  
  5123. > <ID_Number>
  5124. 000A-0702
  5125.  
  5126. > <PosID_384>
  5127. L11
  5128.  
  5129. > <H_acceptor>
  5130. 3
  5131.  
  5132. > <H_donor>
  5133. 1
  5134.  
  5135. > <Lipinski_5>
  5136. TRUE
  5137.  
  5138. > <Lipinski_violations>
  5139. 0
  5140.  
  5141. > <Polarizability>
  5142. 31.922
  5143.  
  5144. > <logP>
  5145. 4.148
  5146.  
  5147. > <logSw>
  5148. -3.3868
  5149.  
  5150. $$$$
  5151. 24055_ChemDiv_C361-2573
  5152. -OEChem-01281016552D
  5153.  
  5154. 30 33 0 0 0 0 0 0 0999 V2000
  5155. -1.2420 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5156. -1.2420 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5157. -0.3750 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5158. 0.5790 -2.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5159. 1.1630 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5160. 0.5790 -4.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5161. -0.3750 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5162. -1.2420 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5163. -2.1040 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5164. -2.1040 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5165. -1.2420 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5166. -0.3750 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5167. -0.3750 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5168. -1.2420 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5169. -1.2420 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5170. -0.3750 3.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5171. 0.4960 2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5172. 1.3630 3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5173. 2.2380 2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5174. 2.2330 1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5175. 1.3710 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5176. 0.4960 1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5177. 1.3630 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5178. 1.3540 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5179. -0.3750 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5180. -2.1040 3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5181. -2.1040 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5182. -2.1040 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5183. -2.2420 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5184. -0.2420 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5185. 1 2 1 0 0 0 0
  5186. 1 11 1 0 0 0 0
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  5188. 1 30 2 0 0 0 0
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  5191. 3 4 2 0 0 0 0
  5192. 3 7 1 0 0 0 0
  5193. 4 5 1 0 0 0 0
  5194. 5 6 1 0 0 0 0
  5195. 6 7 2 0 0 0 0
  5196. 7 8 1 0 0 0 0
  5197. 8 9 2 0 0 0 0
  5198. 9 10 1 0 0 0 0
  5199. 11 12 1 0 0 0 0
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  5201. 12 13 1 0 0 0 0
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  5205. 15 16 1 0 0 0 0
  5206. 15 26 2 0 0 0 0
  5207. 16 17 1 0 0 0 0
  5208. 16 25 1 0 0 0 0
  5209. 17 18 1 0 0 0 0
  5210. 17 22 2 0 0 0 0
  5211. 18 19 2 0 0 0 0
  5212. 18 24 1 0 0 0 0
  5213. 19 20 1 0 0 0 0
  5214. 20 21 2 0 0 0 0
  5215. 21 22 1 0 0 0 0
  5216. 21 23 1 0 0 0 0
  5217. 27 28 1 0 0 0 0
  5218. M END
  5219. > <Comp_ID>
  5220. 24055
  5221.  
  5222. > <Orign>
  5223. ChemDiv
  5224.  
  5225. > <PlateID_384>
  5226. 69
  5227.  
  5228. > <Barcode_384>
  5229. CDI06-84-FMP01-00001
  5230.  
  5231. > <Mol_Weight>
  5232. 444.58
  5233.  
  5234. > <ID_Number>
  5235. C361-2573
  5236.  
  5237. > <PosID_384>
  5238. G12
  5239.  
  5240. > <H_acceptor>
  5241. 7
  5242.  
  5243. > <H_donor>
  5244. 0
  5245.  
  5246. > <Lipinski_5>
  5247. TRUE
  5248.  
  5249. > <Lipinski_violations>
  5250. 0
  5251.  
  5252. > <Polarizability>
  5253. 48.097
  5254.  
  5255. > <logP>
  5256. 3.5101
  5257.  
  5258. > <logSw>
  5259. -9.0253
  5260.  
  5261. $$$$
  5262. 24063_ChemDiv_C481-1131
  5263. -OEChem-01281016552D
  5264.  
  5265. 27 29 0 0 0 0 0 0 0999 V2000
  5266. -3.4420 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5267. -2.9500 -0.4080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5268. -3.8250 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5269. -2.0790 -0.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5270. -2.4580 0.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5271. -1.4580 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5272. -0.9670 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5273. 0.0380 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5274. 0.5380 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5275. 1.5290 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5276. 2.0290 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5277. 3.0250 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5278. 3.5250 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5279. 4.5290 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5280. 5.0290 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5281. 6.0330 1.3380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
  5282. 4.5290 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5283. 3.5380 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5284. 0.0380 3.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5285. -4.4460 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5286. -5.1420 -0.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5287. -6.0330 -1.0380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5288. -5.9040 -2.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5289. -4.9130 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5290. -4.3790 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5291. -3.3880 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5292. -2.9170 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5293. 1 2 1 0 0 0 0
  5294. 1 20 1 0 0 0 0
  5295. 1 27 2 0 0 0 0
  5296. 2 3 2 0 0 0 0
  5297. 2 4 2 0 0 0 0
  5298. 2 5 1 0 0 0 0
  5299. 5 6 1 0 0 0 0
  5300. 6 7 1 0 0 0 0
  5301. 7 8 1 0 0 0 0
  5302. 8 9 1 0 0 0 0
  5303. 9 10 1 0 0 0 0
  5304. 9 19 2 0 0 0 0
  5305. 10 11 1 0 0 0 0
  5306. 11 12 1 0 0 0 0
  5307. 12 13 1 0 0 0 0
  5308. 12 18 2 0 0 0 0
  5309. 13 14 2 0 0 0 0
  5310. 14 15 1 0 0 0 0
  5311. 15 16 1 0 0 0 0
  5312. 15 17 2 0 0 0 0
  5313. 17 18 1 0 0 0 0
  5314. 20 21 2 0 0 0 0
  5315. 20 24 1 0 0 0 0
  5316. 21 22 1 0 0 0 0
  5317. 22 23 1 0 0 0 0
  5318. 23 24 2 0 0 0 0
  5319. 24 25 1 0 0 0 0
  5320. 25 26 2 0 0 0 0
  5321. 26 27 1 0 0 0 0
  5322. M END
  5323. > <Comp_ID>
  5324. 24063
  5325.  
  5326. > <Orign>
  5327. ChemDiv
  5328.  
  5329. > <PlateID_384>
  5330. 69
  5331.  
  5332. > <Barcode_384>
  5333. CDI06-84-FMP01-00001
  5334.  
  5335. > <Mol_Weight>
  5336. 408.478
  5337.  
  5338. > <ID_Number>
  5339. C481-1131
  5340.  
  5341. > <PosID_384>
  5342. O12
  5343.  
  5344. > <H_acceptor>
  5345. 3
  5346.  
  5347. > <H_donor>
  5348. 2
  5349.  
  5350. > <Lipinski_5>
  5351. TRUE
  5352.  
  5353. > <Lipinski_violations>
  5354. 0
  5355.  
  5356. > <Polarizability>
  5357. 41.44
  5358.  
  5359. > <logP>
  5360. 2.448
  5361.  
  5362. > <logSw>
  5363. -3.8212
  5364.  
  5365. $$$$
  5366. 24067_ChemDiv_1786-0219
  5367. -OEChem-01281016552D
  5368.  
  5369. 27 31 0 0 0 0 0 0 0999 V2000
  5370. 0.4170 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5371. -0.3750 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5372. -0.0580 1.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5373. 0.9040 1.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5374. 1.2290 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5375. 2.1790 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5376. 1.4540 2.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5377. -0.6130 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5378. -1.6080 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5379. -2.1830 3.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5380. -1.7790 4.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5381. -0.7710 4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5382. -0.1960 3.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5383. -1.3250 0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5384. 0.4130 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5385. -0.4790 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5386. -0.4790 -2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5387. -1.4880 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5388. -1.4880 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5389. -2.1830 -4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5390. -1.3040 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5391. -1.3040 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5392. -0.3250 -4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5393. 0.3580 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5394. 0.3580 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5395. -0.4790 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5396. -1.3710 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5397. 1 2 1 0 0 0 0
  5398. 1 5 2 0 0 0 0
  5399. 1 15 1 0 0 0 0
  5400. 2 3 1 0 0 0 0
  5401. 2 14 2 0 0 0 0
  5402. 3 4 1 0 0 0 0
  5403. 3 8 1 0 0 0 0
  5404. 4 5 1 0 0 0 0
  5405. 4 7 1 0 0 0 0
  5406. 5 6 1 0 0 0 0
  5407. 8 9 1 0 0 0 0
  5408. 8 13 2 0 0 0 0
  5409. 9 10 2 0 0 0 0
  5410. 10 11 1 0 0 0 0
  5411. 11 12 2 0 0 0 0
  5412. 12 13 1 0 0 0 0
  5413. 15 16 1 0 0 0 0
  5414. 16 17 1 0 0 0 0
  5415. 16 27 2 0 0 0 0
  5416. 17 18 1 0 0 0 0
  5417. 17 22 1 0 0 0 0
  5418. 17 25 1 0 0 0 0
  5419. 18 19 1 0 0 0 0
  5420. 19 20 1 0 0 0 0
  5421. 19 26 1 0 0 0 0
  5422. 20 21 1 0 0 0 0
  5423. 21 22 1 0 0 0 0
  5424. 21 23 1 0 0 0 0
  5425. 23 24 1 0 0 0 0
  5426. 24 25 1 0 0 0 0
  5427. 24 26 1 0 0 0 0
  5428. M END
  5429. > <Comp_ID>
  5430. 24067
  5431.  
  5432. > <Orign>
  5433. ChemDiv
  5434.  
  5435. > <PlateID_384>
  5436. 69
  5437.  
  5438. > <Barcode_384>
  5439. CDI06-84-FMP01-00001
  5440.  
  5441. > <Mol_Weight>
  5442. 365.477
  5443.  
  5444. > <ID_Number>
  5445. 1786-0219
  5446.  
  5447. > <PosID_384>
  5448. C13
  5449.  
  5450. > <H_acceptor>
  5451. 2
  5452.  
  5453. > <H_donor>
  5454. 2
  5455.  
  5456. > <Lipinski_5>
  5457. TRUE
  5458.  
  5459. > <Lipinski_violations>
  5460. 0
  5461.  
  5462. > <Polarizability>
  5463. 40.983
  5464.  
  5465. > <logP>
  5466. 2.666
  5467.  
  5468. > <logSw>
  5469. -6.9108
  5470.  
  5471. $$$$
  5472. 24076_ChemDiv_C430-0532
  5473. -OEChem-01281016552D
  5474.  
  5475. 24 26 0 0 0 0 0 0 0999 V2000
  5476. -1.3210 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5477. -2.2710 0.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5478. -2.8630 1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5479. -2.2710 2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5480. -1.3210 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5481. -0.4580 2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5482. 0.4080 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5483. 0.4080 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5484. -0.4580 0.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5485. 1.2750 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5486. 1.2750 2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5487. 2.1380 1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5488. 3.0000 2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5489. 3.0000 3.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5490. 3.8750 1.8170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  5491. -0.4710 3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5492. -2.5790 3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5493. -2.5790 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5494. -1.9130 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5495. -2.2250 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5496. -3.2000 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5497. -3.8790 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5498. -3.5580 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5499. -3.5130 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5500. 1 2 1 0 0 0 0
  5501. 1 5 1 0 0 0 0
  5502. 1 9 2 0 0 0 0
  5503. 2 3 1 0 0 0 0
  5504. 2 18 1 0 0 0 0
  5505. 3 4 2 0 0 0 0
  5506. 4 5 1 0 0 0 0
  5507. 4 17 1 0 0 0 0
  5508. 5 6 2 0 0 0 0
  5509. 6 7 1 0 0 0 0
  5510. 6 16 1 0 0 0 0
  5511. 7 8 2 0 0 0 0
  5512. 7 11 1 0 0 0 0
  5513. 8 9 1 0 0 0 0
  5514. 8 10 1 0 0 0 0
  5515. 11 12 1 0 0 0 0
  5516. 12 13 1 0 0 0 0
  5517. 13 14 2 0 0 0 0
  5518. 13 15 1 0 0 0 0
  5519. 18 19 1 0 0 0 0
  5520. 18 23 2 0 0 0 0
  5521. 19 20 2 0 0 0 0
  5522. 20 21 1 0 0 0 0
  5523. 21 22 2 0 0 0 0
  5524. 21 24 1 0 0 0 0
  5525. 22 23 1 0 0 0 0
  5526. M CHG 1 15 -1
  5527. M END
  5528. > <Comp_ID>
  5529. 24076
  5530.  
  5531. > <Orign>
  5532. ChemDiv
  5533.  
  5534. > <PlateID_384>
  5535. 69
  5536.  
  5537. > <Barcode_384>
  5538. CDI06-84-FMP01-00001
  5539.  
  5540. > <Mol_Weight>
  5541. 323.396
  5542.  
  5543. > <ID_Number>
  5544. C430-0532
  5545.  
  5546. > <PosID_384>
  5547. L13
  5548.  
  5549. > <H_acceptor>
  5550. 4
  5551.  
  5552. > <H_donor>
  5553. 1
  5554.  
  5555. > <Lipinski_5>
  5556. TRUE
  5557.  
  5558. > <Lipinski_violations>
  5559. 0
  5560.  
  5561. > <Polarizability>
  5562. 37.513
  5563.  
  5564. > <logP>
  5565. 3.7981
  5566.  
  5567. > <logSw>
  5568. -1.17186
  5569.  
  5570. $$$$
  5571. 24091_ChemDiv_K893-0994
  5572. -OEChem-01281016552D
  5573.  
  5574. 23 24 0 0 0 0 0 0 0999 V2000
  5575. 2.1380 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5576. 1.3210 1.4710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5577. 0.7880 2.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5578. 1.8750 0.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5579. 0.4540 0.9710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5580. 0.4540 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5581. -0.4130 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5582. -0.4170 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5583. -1.2920 -2.0330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  5584. -2.1380 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5585. -3.0210 -2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5586. -3.8830 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5587. -1.2920 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5588. -0.4170 -3.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5589. -0.4170 -4.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5590. 2.1040 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5591. 1.3330 3.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5592. 1.7000 4.5420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  5593. 2.7000 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5594. 2.9580 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5595. 3.8500 3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5596. 3.8790 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5597. 3.0630 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5598. 1 2 1 0 0 0 0
  5599. 1 16 1 0 0 0 0
  5600. 1 23 2 0 0 0 0
  5601. 2 3 2 0 0 0 0
  5602. 2 4 2 0 0 0 0
  5603. 2 5 1 0 0 0 0
  5604. 5 6 1 0 0 0 0
  5605. 6 7 1 0 0 0 0
  5606. 7 8 1 0 0 0 0
  5607. 8 9 1 0 0 0 0
  5608. 9 10 1 0 0 0 0
  5609. 9 13 1 0 0 0 0
  5610. 10 11 1 0 0 0 0
  5611. 11 12 1 0 0 0 0
  5612. 13 14 1 0 0 0 0
  5613. 14 15 1 0 0 0 0
  5614. 16 17 2 0 0 0 0
  5615. 16 20 1 0 0 0 0
  5616. 17 18 1 0 0 0 0
  5617. 18 19 1 0 0 0 0
  5618. 19 20 2 0 0 0 0
  5619. 20 21 1 0 0 0 0
  5620. 21 22 2 0 0 0 0
  5621. 22 23 1 0 0 0 0
  5622. M CHG 1 9 1
  5623. M END
  5624. > <Comp_ID>
  5625. 24091
  5626.  
  5627. > <Orign>
  5628. ChemDiv
  5629.  
  5630. > <PlateID_384>
  5631. 69
  5632.  
  5633. > <Barcode_384>
  5634. CDI06-84-FMP01-00001
  5635.  
  5636. > <Mol_Weight>
  5637. 356.515
  5638.  
  5639. > <ID_Number>
  5640. K893-0994
  5641.  
  5642. > <PosID_384>
  5643. K14
  5644.  
  5645. > <H_acceptor>
  5646. 7
  5647.  
  5648. > <H_donor>
  5649. 1
  5650.  
  5651. > <Lipinski_5>
  5652. TRUE
  5653.  
  5654. > <Lipinski_violations>
  5655. 0
  5656.  
  5657. > <Polarizability>
  5658. 38.999
  5659.  
  5660. > <logP>
  5661. 2.8152
  5662.  
  5663. > <logSw>
  5664. -5.6845
  5665.  
  5666. $$$$
  5667. 24113_ChemDiv_000A-0275
  5668. -OEChem-01281016552D
  5669.  
  5670. 26 28 0 0 0 0 0 0 0999 V2000
  5671. -0.9380 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5672. -0.0290 -1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5673. 0.7500 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5674. 1.7170 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5675. 2.4920 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5676. 3.4170 -0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5677. 3.5790 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5678. 4.4580 -2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5679. 5.3960 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5680. 5.6500 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5681. 5.1040 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5682. 4.1040 0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5683. 2.8130 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5684. 1.8790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5685. 0.1670 -2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5686. -1.6670 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5687. -2.6080 -1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5688. -2.7960 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5689. -3.7790 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5690. -3.9580 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5691. -4.8960 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5692. -5.6540 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5693. -5.1290 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  5694. -2.0670 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5695. -1.1250 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5696. -1.4790 -2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5697. 1 2 1 0 0 0 0
  5698. 1 16 1 0 0 0 0
  5699. 1 25 2 0 0 0 0
  5700. 2 3 1 0 0 0 0
  5701. 2 15 2 0 0 0 0
  5702. 3 4 1 0 0 0 0
  5703. 4 5 1 0 0 0 0
  5704. 4 14 2 0 0 0 0
  5705. 5 6 2 0 0 0 0
  5706. 6 7 1 0 0 0 0
  5707. 6 12 1 0 0 0 0
  5708. 7 8 1 0 0 0 0
  5709. 7 13 2 0 0 0 0
  5710. 8 9 1 0 0 0 0
  5711. 9 10 1 0 0 0 0
  5712. 10 11 1 0 0 0 0
  5713. 11 12 1 0 0 0 0
  5714. 13 14 1 0 0 0 0
  5715. 16 17 2 0 0 0 0
  5716. 16 26 1 0 0 0 0
  5717. 17 18 1 0 0 0 0
  5718. 18 19 1 0 0 0 0
  5719. 18 24 2 0 0 0 0
  5720. 19 20 1 0 0 0 0
  5721. 20 21 1 0 0 0 0
  5722. 21 22 2 0 0 0 0
  5723. 21 23 1 0 0 0 0
  5724. 24 25 1 0 0 0 0
  5725. M CHG 1 23 -1
  5726. M END
  5727. > <Comp_ID>
  5728. 24113
  5729.  
  5730. > <Orign>
  5731. ChemDiv
  5732.  
  5733. > <PlateID_384>
  5734. 69
  5735.  
  5736. > <Barcode_384>
  5737. CDI06-84-FMP01-00001
  5738.  
  5739. > <Mol_Weight>
  5740. 358.346
  5741.  
  5742. > <ID_Number>
  5743. 000A-0275
  5744.  
  5745. > <PosID_384>
  5746. A16
  5747.  
  5748. > <H_acceptor>
  5749. 7
  5750.  
  5751. > <H_donor>
  5752. 2
  5753.  
  5754. > <Lipinski_5>
  5755. TRUE
  5756.  
  5757. > <Lipinski_violations>
  5758. 0
  5759.  
  5760. > <Polarizability>
  5761. 35.522
  5762.  
  5763. > <logP>
  5764. 2.2895
  5765.  
  5766. > <logSw>
  5767. 1.48511
  5768.  
  5769. $$$$
  5770. 24116_ChemDiv_000A-0372
  5771. -OEChem-01281016552D
  5772.  
  5773. 19 21 0 0 0 0 0 0 0999 V2000
  5774. -1.7250 -0.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5775. -0.8580 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5776. -0.8580 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5777. -1.7250 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5778. -2.5960 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5779. -2.5960 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5780. -3.4630 -1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5781. -3.4630 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5782. -1.7250 1.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5783. -0.0170 1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5784. 0.8540 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5785. 0.8540 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5786. -0.0170 -0.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5787. 1.7210 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5788. 2.5920 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5789. 3.4580 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5790. 2.5920 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5791. 1.7210 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5792. -1.7250 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5793. 1 2 1 0 0 0 0
  5794. 1 6 1 0 0 0 0
  5795. 1 19 1 0 0 0 0
  5796. 2 3 1 0 0 0 0
  5797. 2 13 2 0 0 0 0
  5798. 3 4 1 0 0 0 0
  5799. 3 10 2 0 0 0 0
  5800. 4 5 1 0 0 0 0
  5801. 4 9 2 0 0 0 0
  5802. 5 6 1 0 0 0 0
  5803. 5 8 1 0 0 0 0
  5804. 6 7 2 0 0 0 0
  5805. 10 11 1 0 0 0 0
  5806. 11 12 1 0 0 0 0
  5807. 11 18 2 0 0 0 0
  5808. 12 13 1 0 0 0 0
  5809. 12 14 2 0 0 0 0
  5810. 14 15 1 0 0 0 0
  5811. 15 16 1 0 0 0 0
  5812. 15 17 2 0 0 0 0
  5813. 17 18 1 0 0 0 0
  5814. M END
  5815. > <Comp_ID>
  5816. 24116
  5817.  
  5818. > <Orign>
  5819. ChemDiv
  5820.  
  5821. > <PlateID_384>
  5822. 69
  5823.  
  5824. > <Barcode_384>
  5825. CDI06-84-FMP01-00001
  5826.  
  5827. > <Mol_Weight>
  5828. 257.253
  5829.  
  5830. > <ID_Number>
  5831. 000A-0372
  5832.  
  5833. > <PosID_384>
  5834. D16
  5835.  
  5836. > <H_acceptor>
  5837. 2
  5838.  
  5839. > <H_donor>
  5840. 2
  5841.  
  5842. > <Lipinski_5>
  5843. TRUE
  5844.  
  5845. > <Lipinski_violations>
  5846. 0
  5847.  
  5848. > <Polarizability>
  5849. 27.455
  5850.  
  5851. > <logP>
  5852. -2.17448
  5853.  
  5854. > <logSw>
  5855. 0.39747
  5856.  
  5857. $$$$
  5858. 24120_ChemDiv_1317-0163
  5859. -OEChem-01281016552D
  5860.  
  5861. 25 28 0 0 0 0 0 0 0999 V2000
  5862. -1.3170 0.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5863. -1.3170 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5864. -0.4540 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5865. 0.4250 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5866. 0.4250 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5867. -0.4540 0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5868. -0.4790 1.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5869. 1.2920 0.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5870. 2.1380 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5871. 2.1380 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5872. 1.2920 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5873. 3.0000 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5874. 3.8750 -0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5875. 3.8750 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5876. 3.0000 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5877. 4.7670 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5878. 4.7790 -1.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5879. -2.2170 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5880. -2.2170 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5881. -3.0420 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5882. -3.0250 -1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5883. -3.8380 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5884. -4.7460 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5885. -4.7830 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5886. -3.9290 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5887. 1 2 1 0 0 0 0
  5888. 1 6 1 0 0 0 0
  5889. 1 19 1 0 0 0 0
  5890. 2 3 1 0 0 0 0
  5891. 2 18 2 0 0 0 0
  5892. 3 4 1 0 0 0 0
  5893. 4 5 1 0 0 0 0
  5894. 4 11 2 0 0 0 0
  5895. 5 6 1 0 0 0 0
  5896. 5 8 2 0 0 0 0
  5897. 6 7 2 0 0 0 0
  5898. 8 9 1 0 0 0 0
  5899. 9 10 1 0 0 0 0
  5900. 9 15 2 0 0 0 0
  5901. 10 11 1 0 0 0 0
  5902. 10 12 2 0 0 0 0
  5903. 12 13 1 0 0 0 0
  5904. 13 14 2 0 0 0 0
  5905. 13 17 1 0 0 0 0
  5906. 14 15 1 0 0 0 0
  5907. 14 16 1 0 0 0 0
  5908. 19 20 1 0 0 0 0
  5909. 20 21 1 0 0 0 0
  5910. 20 25 2 0 0 0 0
  5911. 21 22 2 0 0 0 0
  5912. 22 23 1 0 0 0 0
  5913. 23 24 2 0 0 0 0
  5914. 24 25 1 0 0 0 0
  5915. M END
  5916. > <Comp_ID>
  5917. 24120
  5918.  
  5919. > <Orign>
  5920. ChemDiv
  5921.  
  5922. > <PlateID_384>
  5923. 69
  5924.  
  5925. > <Barcode_384>
  5926. CDI06-84-FMP01-00001
  5927.  
  5928. > <Mol_Weight>
  5929. 333.351
  5930.  
  5931. > <ID_Number>
  5932. 1317-0163
  5933.  
  5934. > <PosID_384>
  5935. H16
  5936.  
  5937. > <H_acceptor>
  5938. 2
  5939.  
  5940. > <H_donor>
  5941. 3
  5942.  
  5943. > <Lipinski_5>
  5944. TRUE
  5945.  
  5946. > <Lipinski_violations>
  5947. 0
  5948.  
  5949. > <Polarizability>
  5950. 37.115
  5951.  
  5952. > <logP>
  5953. 2.09659
  5954.  
  5955. > <logSw>
  5956. -1.77094
  5957.  
  5958. $$$$
  5959. 24130_ChemDiv_C561-2567
  5960. -OEChem-01281016552D
  5961.  
  5962. 31 34 0 0 0 0 0 0 0999 V2000
  5963. 0.5210 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5964. 1.2670 2.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5965. 2.1330 2.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5966. 1.9250 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5967. 0.9290 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5968. 0.3420 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5969. 0.7500 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5970. 0.1630 -1.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5971. -0.8330 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5972. -1.4210 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5973. -1.0170 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5974. -1.6040 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5975. -2.5960 -3.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5976. -1.1960 -4.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5977. -1.7830 -5.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5978. -1.3750 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5979. -0.0210 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5980. 0.5670 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5981. 1.7420 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  5982. -0.6540 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5983. -1.0580 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5984. -0.4710 2.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  5985. -2.0540 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5986. 2.5920 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5987. 1.1630 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5988. 1.9710 4.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5989. 1.8670 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5990. 0.9540 5.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5991. 0.1420 4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5992. 0.2460 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5993. 0.8460 6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  5994. 1 2 1 0 0 0 0
  5995. 1 5 1 0 0 0 0
  5996. 1 22 2 0 0 0 0
  5997. 2 3 1 0 0 0 0
  5998. 2 25 1 0 0 0 0
  5999. 3 4 2 0 0 0 0
  6000. 4 5 1 0 0 0 0
  6001. 4 24 1 0 0 0 0
  6002. 5 6 2 0 0 0 0
  6003. 6 7 1 0 0 0 0
  6004. 6 20 1 0 0 0 0
  6005. 7 8 1 0 0 0 0
  6006. 7 19 2 0 0 0 0
  6007. 8 9 1 0 0 0 0
  6008. 8 18 1 0 0 0 0
  6009. 9 10 1 0 0 0 0
  6010. 10 11 1 0 0 0 0
  6011. 11 12 1 0 0 0 0
  6012. 11 17 1 0 0 0 0
  6013. 12 13 2 0 0 0 0
  6014. 12 14 1 0 0 0 0
  6015. 14 15 1 0 0 0 0
  6016. 15 16 1 0 0 0 0
  6017. 17 18 1 0 0 0 0
  6018. 20 21 2 0 0 0 0
  6019. 21 22 1 0 0 0 0
  6020. 21 23 1 0 0 0 0
  6021. 25 26 1 0 0 0 0
  6022. 25 30 2 0 0 0 0
  6023. 26 27 2 0 0 0 0
  6024. 27 28 1 0 0 0 0
  6025. 28 29 2 0 0 0 0
  6026. 28 31 1 0 0 0 0
  6027. 29 30 1 0 0 0 0
  6028. M END
  6029. > <Comp_ID>
  6030. 24130
  6031.  
  6032. > <Orign>
  6033. ChemDiv
  6034.  
  6035. > <PlateID_384>
  6036. 69
  6037.  
  6038. > <Barcode_384>
  6039. CDI06-84-FMP01-00001
  6040.  
  6041. > <Mol_Weight>
  6042. 421.501
  6043.  
  6044. > <ID_Number>
  6045. C561-2567
  6046.  
  6047. > <PosID_384>
  6048. B17
  6049.  
  6050. > <H_acceptor>
  6051. 5
  6052.  
  6053. > <H_donor>
  6054. 0
  6055.  
  6056. > <Lipinski_5>
  6057. TRUE
  6058.  
  6059. > <Lipinski_violations>
  6060. 0
  6061.  
  6062. > <Polarizability>
  6063. 47.119
  6064.  
  6065. > <logP>
  6066. 3.4715
  6067.  
  6068. > <logSw>
  6069. -6.0988
  6070.  
  6071. $$$$
  6072. 24133_ChemDiv_K978-1571
  6073. -OEChem-01281016552D
  6074.  
  6075. 30 32 0 0 0 0 0 0 0999 V2000
  6076. 2.2630 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6077. 2.8540 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6078. 3.8040 -0.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6079. 3.7790 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6080. 2.8170 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6081. 2.4750 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6082. 4.5750 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6083. 4.5960 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6084. 5.5630 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6085. 6.2500 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6086. 5.9710 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6087. 5.0040 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6088. 4.3210 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6089. 2.5500 1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6090. 1.2580 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6091. 0.7580 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6092. -0.2500 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6093. -0.7500 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6094. -1.7540 -0.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  6095. -2.7540 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6096. -3.2540 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6097. -4.2540 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6098. -4.7540 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6099. -4.2540 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6100. -3.2540 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6101. -5.7540 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6102. -6.2500 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6103. -1.7540 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6104. -1.7420 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6105. 1.2580 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6106. 1 2 1 0 0 0 0
  6107. 1 5 2 0 0 0 0
  6108. 1 15 1 0 0 0 0
  6109. 2 3 1 0 0 0 0
  6110. 2 14 2 0 0 0 0
  6111. 3 4 1 0 0 0 0
  6112. 3 8 1 0 0 0 0
  6113. 4 5 1 0 0 0 0
  6114. 4 7 1 0 0 0 0
  6115. 5 6 1 0 0 0 0
  6116. 8 9 1 0 0 0 0
  6117. 8 13 2 0 0 0 0
  6118. 9 10 2 0 0 0 0
  6119. 10 11 1 0 0 0 0
  6120. 11 12 2 0 0 0 0
  6121. 12 13 1 0 0 0 0
  6122. 15 16 1 0 0 0 0
  6123. 16 17 1 0 0 0 0
  6124. 16 30 2 0 0 0 0
  6125. 17 18 1 0 0 0 0
  6126. 18 19 1 0 0 0 0
  6127. 19 20 1 0 0 0 0
  6128. 19 28 2 0 0 0 0
  6129. 19 29 2 0 0 0 0
  6130. 20 21 1 0 0 0 0
  6131. 20 25 2 0 0 0 0
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  6134. 23 24 2 0 0 0 0
  6135. 23 26 1 0 0 0 0
  6136. 24 25 1 0 0 0 0
  6137. 26 27 1 0 0 0 0
  6138. M END
  6139. > <Comp_ID>
  6140. 24133
  6141.  
  6142. > <Orign>
  6143. ChemDiv
  6144.  
  6145. > <PlateID_384>
  6146. 69
  6147.  
  6148. > <Barcode_384>
  6149. CDI06-84-FMP01-00001
  6150.  
  6151. > <Mol_Weight>
  6152. 429.497
  6153.  
  6154. > <ID_Number>
  6155. K978-1571
  6156.  
  6157. > <PosID_384>
  6158. E17
  6159.  
  6160. > <H_acceptor>
  6161. 5
  6162.  
  6163. > <H_donor>
  6164. 1
  6165.  
  6166. > <Lipinski_5>
  6167. TRUE
  6168.  
  6169. > <Lipinski_violations>
  6170. 0
  6171.  
  6172. > <Polarizability>
  6173. 45.031
  6174.  
  6175. > <logP>
  6176. 1.7186
  6177.  
  6178. > <logSw>
  6179. 0.2093
  6180.  
  6181. $$$$
  6182. 24135_ChemDiv_000A-0160
  6183. -OEChem-01281016552D
  6184.  
  6185. 20 21 0 0 0 0 0 0 0999 V2000
  6186. 3.4790 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6187. 2.8830 -0.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6188. 1.9500 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6189. 1.9500 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6190. 2.8830 0.7460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  6191. 1.1000 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6192. 0.2170 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6193. 0.2170 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6194. 1.1000 -1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6195. -0.6580 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6196. -1.5420 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6197. -2.3790 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6198. -3.2750 0.5540 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  6199. -3.3080 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6200. -2.4670 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6201. -4.1000 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6202. -4.9880 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6203. 4.4790 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6204. 4.9830 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6205. 4.9460 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6206. 1 2 2 0 0 0 0
  6207. 1 5 1 0 0 0 0
  6208. 1 18 1 0 0 0 0
  6209. 2 3 1 0 0 0 0
  6210. 3 4 1 0 0 0 0
  6211. 3 9 2 0 0 0 0
  6212. 4 5 1 0 0 0 0
  6213. 4 6 2 0 0 0 0
  6214. 6 7 1 0 0 0 0
  6215. 7 8 2 0 0 0 0
  6216. 7 10 1 0 0 0 0
  6217. 8 9 1 0 0 0 0
  6218. 10 11 1 0 0 0 0
  6219. 11 12 1 0 0 0 0
  6220. 12 13 1 0 0 0 0
  6221. 13 14 1 0 0 0 0
  6222. 13 16 1 0 0 0 0
  6223. 14 15 1 0 0 0 0
  6224. 16 17 1 0 0 0 0
  6225. 18 19 1 0 0 0 0
  6226. 18 20 1 0 0 0 0
  6227. M CHG 1 13 1
  6228. M END
  6229. > <Comp_ID>
  6230. 24135
  6231.  
  6232. > <Orign>
  6233. ChemDiv
  6234.  
  6235. > <PlateID_384>
  6236. 69
  6237.  
  6238. > <Barcode_384>
  6239. CDI06-84-FMP01-00001
  6240.  
  6241. > <Mol_Weight>
  6242. 293.435
  6243.  
  6244. > <ID_Number>
  6245. 000A-0160
  6246.  
  6247. > <PosID_384>
  6248. G17
  6249.  
  6250. > <H_acceptor>
  6251. 1
  6252.  
  6253. > <H_donor>
  6254. 0
  6255.  
  6256. > <Lipinski_5>
  6257. TRUE
  6258.  
  6259. > <Lipinski_violations>
  6260. 0
  6261.  
  6262. > <Polarizability>
  6263. 34.362
  6264.  
  6265. > <logP>
  6266. 3.4026
  6267.  
  6268. > <logSw>
  6269. -5.3341
  6270.  
  6271. $$$$
  6272. 24137_ChemDiv_6164-0113
  6273. -OEChem-01281016552D
  6274.  
  6275. 17 18 0 0 0 0 0 0 0999 V2000
  6276. 3.0380 1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6277. 2.9420 0.6580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6278. 1.9670 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6279. 1.4670 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6280. 2.1420 2.0460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
  6281. 0.4630 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6282. -0.0290 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6283. 0.4630 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6284. 1.4670 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6285. -1.0330 0.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6286. -1.5290 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6287. -2.5380 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6288. -3.0380 -1.2790 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  6289. -3.5380 -2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6290. -2.1630 -1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6291. -3.9040 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6292. 3.9000 2.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6293. 1 2 2 0 0 0 0
  6294. 1 5 1 0 0 0 0
  6295. 1 17 1 0 0 0 0
  6296. 2 3 1 0 0 0 0
  6297. 3 4 1 0 0 0 0
  6298. 3 9 2 0 0 0 0
  6299. 4 5 1 0 0 0 0
  6300. 4 6 2 0 0 0 0
  6301. 6 7 1 0 0 0 0
  6302. 7 8 2 0 0 0 0
  6303. 7 10 1 0 0 0 0
  6304. 8 9 1 0 0 0 0
  6305. 10 11 1 0 0 0 0
  6306. 11 12 1 0 0 0 0
  6307. 12 13 1 0 0 0 0
  6308. 13 14 1 0 0 0 0
  6309. 13 15 1 0 0 0 0
  6310. 13 16 1 0 0 0 0
  6311. M CHG 1 13 1
  6312. M END
  6313. > <Comp_ID>
  6314. 24137
  6315.  
  6316. > <Orign>
  6317. ChemDiv
  6318.  
  6319. > <PlateID_384>
  6320. 69
  6321.  
  6322. > <Barcode_384>
  6323. CDI06-84-FMP01-00001
  6324.  
  6325. > <Mol_Weight>
  6326. 252.362
  6327.  
  6328. > <ID_Number>
  6329. 6164-0113
  6330.  
  6331. > <PosID_384>
  6332. I17
  6333.  
  6334. > <H_acceptor>
  6335. 3
  6336.  
  6337. > <H_donor>
  6338. 2
  6339.  
  6340. > <Lipinski_5>
  6341. TRUE
  6342.  
  6343. > <Lipinski_violations>
  6344. 0
  6345.  
  6346. > <Polarizability>
  6347. 28.28
  6348.  
  6349. > <logP>
  6350. 0.8066
  6351.  
  6352. > <logSw>
  6353. -1.54888
  6354.  
  6355. $$$$
  6356. 24139_ChemDiv_000A-0161
  6357. -OEChem-01281016552D
  6358.  
  6359. 26 29 0 0 0 0 0 0 0999 V2000
  6360. 2.1630 0.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6361. 1.2670 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6362. 0.4170 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6363. 0.4170 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6364. 1.2670 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6365. 2.1630 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6366. 1.2670 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6367. 0.4170 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6368. 0.4170 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6369. -0.4500 -3.7330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  6370. -0.4500 -4.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6371. -1.2830 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6372. -2.1670 -4.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6373. -2.1670 -3.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6374. -1.2830 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6375. -0.4500 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6376. -1.3210 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6377. -1.3210 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6378. -0.4500 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6379. 1.2670 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6380. 2.1330 2.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6381. 2.1330 3.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6382. 1.2670 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6383. 0.3920 3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6384. 0.3920 2.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6385. 1.2880 5.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
  6386. 1 2 2 0 0 0 0
  6387. 1 6 1 0 0 0 0
  6388. 2 3 1 0 0 0 0
  6389. 2 20 1 0 0 0 0
  6390. 3 4 1 0 0 0 0
  6391. 3 19 2 0 0 0 0
  6392. 4 5 1 0 0 0 0
  6393. 4 16 2 0 0 0 0
  6394. 5 6 2 0 0 0 0
  6395. 5 7 1 0 0 0 0
  6396. 7 8 1 0 0 0 0
  6397. 8 9 1 0 0 0 0
  6398. 9 10 1 0 0 0 0
  6399. 10 11 1 0 0 0 0
  6400. 10 15 1 0 0 0 0
  6401. 11 12 1 0 0 0 0
  6402. 12 13 1 0 0 0 0
  6403. 13 14 1 0 0 0 0
  6404. 14 15 1 0 0 0 0
  6405. 16 17 1 0 0 0 0
  6406. 17 18 2 0 0 0 0
  6407. 18 19 1 0 0 0 0
  6408. 20 21 1 0 0 0 0
  6409. 20 25 2 0 0 0 0
  6410. 21 22 2 0 0 0 0
  6411. 22 23 1 0 0 0 0
  6412. 23 24 2 0 0 0 0
  6413. 23 26 1 0 0 0 0
  6414. 24 25 1 0 0 0 0
  6415. M CHG 1 10 1
  6416. M END
  6417. > <Comp_ID>
  6418. 24139
  6419.  
  6420. > <Orign>
  6421. ChemDiv
  6422.  
  6423. > <PlateID_384>
  6424. 69
  6425.  
  6426. > <Barcode_384>
  6427. CDI06-84-FMP01-00001
  6428.  
  6429. > <Mol_Weight>
  6430. 368.868
  6431.  
  6432. > <ID_Number>
  6433. 000A-0161
  6434.  
  6435. > <PosID_384>
  6436. K17
  6437.  
  6438. > <H_acceptor>
  6439. 5
  6440.  
  6441. > <H_donor>
  6442. 1
  6443.  
  6444. > <Lipinski_5>
  6445. TRUE
  6446.  
  6447. > <Lipinski_violations>
  6448. 0
  6449.  
  6450. > <Polarizability>
  6451. 41.575
  6452.  
  6453. > <logP>
  6454. 3.628
  6455.  
  6456. > <logSw>
  6457. -4.0373
  6458.  
  6459. $$$$
  6460. 24141_ChemDiv_0479-0678
  6461. -OEChem-01281016552D
  6462.  
  6463. 24 27 0 0 0 0 0 0 0999 V2000
  6464. -1.0380 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6465. -0.1630 -0.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6466. 0.6830 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6467. 0.6580 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6468. -0.1630 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6469. -1.0380 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6470. -1.8960 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6471. -1.9170 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6472. -1.0380 2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6473. -0.1960 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6474. 1.5330 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6475. 1.5330 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6476. 2.4000 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6477. 3.2630 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6478. 3.3080 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6479. 2.3830 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6480. 4.1250 2.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
  6481. -1.8960 -0.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6482. -2.8580 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6483. -3.5960 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6484. -3.3710 -2.0960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  6485. -2.4250 -2.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6486. -1.6830 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6487. -4.1290 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6488. 1 2 2 0 0 0 0
  6489. 1 6 1 0 0 0 0
  6490. 1 18 1 0 0 0 0
  6491. 2 3 1 0 0 0 0
  6492. 3 4 2 0 0 0 0
  6493. 4 5 1 0 0 0 0
  6494. 4 11 1 0 0 0 0
  6495. 5 6 1 0 0 0 0
  6496. 5 10 2 0 0 0 0
  6497. 6 7 2 0 0 0 0
  6498. 7 8 1 0 0 0 0
  6499. 8 9 2 0 0 0 0
  6500. 9 10 1 0 0 0 0
  6501. 11 12 1 0 0 0 0
  6502. 11 16 2 0 0 0 0
  6503. 12 13 2 0 0 0 0
  6504. 13 14 1 0 0 0 0
  6505. 14 15 2 0 0 0 0
  6506. 14 17 1 0 0 0 0
  6507. 15 16 1 0 0 0 0
  6508. 18 19 1 0 0 0 0
  6509. 18 23 1 0 0 0 0
  6510. 19 20 1 0 0 0 0
  6511. 20 21 1 0 0 0 0
  6512. 21 22 1 0 0 0 0
  6513. 21 24 1 0 0 0 0
  6514. 22 23 1 0 0 0 0
  6515. M CHG 1 21 1
  6516. M END
  6517. > <Comp_ID>
  6518. 24141
  6519.  
  6520. > <Orign>
  6521. ChemDiv
  6522.  
  6523. > <PlateID_384>
  6524. 69
  6525.  
  6526. > <Barcode_384>
  6527. CDI06-84-FMP01-00001
  6528.  
  6529. > <Mol_Weight>
  6530. 338.842
  6531.  
  6532. > <ID_Number>
  6533. 0479-0678
  6534.  
  6535. > <PosID_384>
  6536. M17
  6537.  
  6538. > <H_acceptor>
  6539. 0
  6540.  
  6541. > <H_donor>
  6542. 0
  6543.  
  6544. > <Lipinski_5>
  6545. TRUE
  6546.  
  6547. > <Lipinski_violations>
  6548. 0
  6549.  
  6550. > <Polarizability>
  6551. 39.103
  6552.  
  6553. > <logP>
  6554. 4.488
  6555.  
  6556. > <logSw>
  6557. -6.0431
  6558.  
  6559. $$$$
  6560. 24143_ChemDiv_3281-0915
  6561. -OEChem-01281016552D
  6562.  
  6563. 24 26 0 0 0 0 0 0 0999 V2000
  6564. -0.4540 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6565. -0.4540 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6566. -1.3290 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6567. -2.1920 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6568. -2.1920 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6569. -1.3290 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6570. -1.3290 -3.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6571. -3.0540 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6572. -3.9170 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6573. -3.9170 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6574. -3.0540 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6575. -1.3290 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6576. -0.4710 1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6577. -0.4710 2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6578. -1.3290 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6579. -2.1920 2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6580. -2.1920 1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6581. 0.4420 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6582. 1.3040 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6583. 1.3040 -0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6584. 2.1630 -2.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6585. 3.0170 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6586. 3.8880 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6587. 3.9130 -2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6588. 1 2 1 0 0 0 0
  6589. 1 6 1 0 0 0 0
  6590. 1 18 1 0 0 0 0
  6591. 2 3 2 0 0 0 0
  6592. 3 4 1 0 0 0 0
  6593. 3 12 1 0 0 0 0
  6594. 4 5 1 0 0 0 0
  6595. 4 11 2 0 0 0 0
  6596. 5 6 1 0 0 0 0
  6597. 5 8 2 0 0 0 0
  6598. 6 7 2 0 0 0 0
  6599. 8 9 1 0 0 0 0
  6600. 9 10 2 0 0 0 0
  6601. 10 11 1 0 0 0 0
  6602. 12 13 1 0 0 0 0
  6603. 12 17 2 0 0 0 0
  6604. 13 14 2 0 0 0 0
  6605. 14 15 1 0 0 0 0
  6606. 15 16 2 0 0 0 0
  6607. 16 17 1 0 0 0 0
  6608. 18 19 1 0 0 0 0
  6609. 19 20 2 0 0 0 0
  6610. 19 21 1 0 0 0 0
  6611. 21 22 1 0 0 0 0
  6612. 22 23 1 0 0 0 0
  6613. 23 24 1 0 0 0 0
  6614. M END
  6615. > <Comp_ID>
  6616. 24143
  6617.  
  6618. > <Orign>
  6619. ChemDiv
  6620.  
  6621. > <PlateID_384>
  6622. 69
  6623.  
  6624. > <Barcode_384>
  6625. CDI06-84-FMP01-00001
  6626.  
  6627. > <Mol_Weight>
  6628. 323.352
  6629.  
  6630. > <ID_Number>
  6631. 3281-0915
  6632.  
  6633. > <PosID_384>
  6634. O17
  6635.  
  6636. > <H_acceptor>
  6637. 4
  6638.  
  6639. > <H_donor>
  6640. 2
  6641.  
  6642. > <Lipinski_5>
  6643. TRUE
  6644.  
  6645. > <Lipinski_violations>
  6646. 0
  6647.  
  6648. > <Polarizability>
  6649. 35.087
  6650.  
  6651. > <logP>
  6652. 1.3537
  6653.  
  6654. > <logSw>
  6655. -1.92203
  6656.  
  6657. $$$$
  6658. 24144_ChemDiv_C919-0021
  6659. -OEChem-01281016552D
  6660.  
  6661. 32 35 0 0 0 0 0 0 0999 V2000
  6662. 1.9170 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6663. 2.2250 -2.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6664. 1.4170 -3.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6665. 0.6040 -2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6666. 0.9170 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6667. 0.4170 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6668. 0.9170 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6669. 1.9170 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6670. 2.4170 -0.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6671. 2.4170 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6672. 0.4170 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6673. -0.5830 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6674. -1.0830 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6675. -2.0830 1.7040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6676. -2.5830 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6677. -3.5790 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6678. -4.0790 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6679. -5.0790 1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6680. -3.5790 0.8380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6681. -4.0790 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6682. -3.5790 4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6683. -2.5830 4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6684. -2.0830 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6685. -0.5830 2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6686. -0.5830 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6687. -0.3460 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6688. 3.1750 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6689. 3.3750 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6690. 4.3250 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6691. 5.0750 -3.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6692. 4.8630 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6693. 3.9130 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6694. 1 2 1 0 0 0 0
  6695. 1 5 1 0 0 0 0
  6696. 1 9 2 0 0 0 0
  6697. 2 3 1 0 0 0 0
  6698. 2 27 1 0 0 0 0
  6699. 3 4 2 0 0 0 0
  6700. 4 5 1 0 0 0 0
  6701. 4 26 1 0 0 0 0
  6702. 5 6 2 0 0 0 0
  6703. 6 7 1 0 0 0 0
  6704. 6 25 1 0 0 0 0
  6705. 7 8 2 0 0 0 0
  6706. 7 11 1 0 0 0 0
  6707. 8 9 1 0 0 0 0
  6708. 8 10 1 0 0 0 0
  6709. 11 12 1 0 0 0 0
  6710. 12 13 1 0 0 0 0
  6711. 13 14 1 0 0 0 0
  6712. 13 24 2 0 0 0 0
  6713. 14 15 1 0 0 0 0
  6714. 15 16 1 0 0 0 0
  6715. 15 23 2 0 0 0 0
  6716. 16 17 1 0 0 0 0
  6717. 16 20 2 0 0 0 0
  6718. 17 18 2 0 0 0 0
  6719. 17 19 1 0 0 0 0
  6720. 20 21 1 0 0 0 0
  6721. 21 22 2 0 0 0 0
  6722. 22 23 1 0 0 0 0
  6723. 27 28 1 0 0 0 0
  6724. 27 32 2 0 0 0 0
  6725. 28 29 2 0 0 0 0
  6726. 29 30 1 0 0 0 0
  6727. 30 31 2 0 0 0 0
  6728. 31 32 1 0 0 0 0
  6729. M END
  6730. > <Comp_ID>
  6731. 24144
  6732.  
  6733. > <Orign>
  6734. ChemDiv
  6735.  
  6736. > <PlateID_384>
  6737. 69
  6738.  
  6739. > <Barcode_384>
  6740. CDI06-84-FMP01-00001
  6741.  
  6742. > <Mol_Weight>
  6743. 427.508
  6744.  
  6745. > <ID_Number>
  6746. C919-0021
  6747.  
  6748. > <PosID_384>
  6749. P17
  6750.  
  6751. > <H_acceptor>
  6752. 4
  6753.  
  6754. > <H_donor>
  6755. 3
  6756.  
  6757. > <Lipinski_5>
  6758. TRUE
  6759.  
  6760. > <Lipinski_violations>
  6761. 0
  6762.  
  6763. > <Polarizability>
  6764. 49.576
  6765.  
  6766. > <logP>
  6767. 3.4944
  6768.  
  6769. > <logSw>
  6770. -0.73368
  6771.  
  6772. $$$$
  6773. 24158_ChemDiv_000A-0410
  6774. -OEChem-01281016552D
  6775.  
  6776. 30 33 0 0 0 0 0 0 0999 V2000
  6777. 0.6710 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6778. -0.2000 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6779. 0.0130 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6780. 0.9540 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6781. 1.3830 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6782. 2.3920 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6783. 2.9750 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6784. 2.5250 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6785. 1.5040 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6786. 3.0920 -1.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6787. 4.1000 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6788. 4.6540 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6789. 4.6000 -2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6790. 3.9580 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6791. 4.3880 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6792. 3.9040 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6793. 5.3420 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6794. -1.0670 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6795. -1.0670 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6796. -0.2000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6797. 0.6710 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6798. 1.5290 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6799. -1.9380 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6800. -2.8040 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6801. -3.6710 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6802. -4.5420 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6803. -4.5420 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6804. -5.3460 2.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6805. -2.8040 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6806. -1.9380 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6807. 1 2 2 0 0 0 0
  6808. 1 5 1 0 0 0 0
  6809. 1 21 1 0 0 0 0
  6810. 2 3 1 0 0 0 0
  6811. 2 18 1 0 0 0 0
  6812. 3 4 1 0 0 0 0
  6813. 4 5 1 0 0 0 0
  6814. 4 9 2 0 0 0 0
  6815. 5 6 2 0 0 0 0
  6816. 6 7 1 0 0 0 0
  6817. 7 8 2 0 0 0 0
  6818. 7 14 1 0 0 0 0
  6819. 8 9 1 0 0 0 0
  6820. 8 10 1 0 0 0 0
  6821. 10 11 1 0 0 0 0
  6822. 11 12 2 0 0 0 0
  6823. 11 13 1 0 0 0 0
  6824. 14 15 1 0 0 0 0
  6825. 15 16 2 0 0 0 0
  6826. 15 17 1 0 0 0 0
  6827. 18 19 1 0 0 0 0
  6828. 18 30 2 0 0 0 0
  6829. 19 20 1 0 0 0 0
  6830. 19 23 2 0 0 0 0
  6831. 20 21 1 0 0 0 0
  6832. 21 22 2 0 0 0 0
  6833. 23 24 1 0 0 0 0
  6834. 24 25 1 0 0 0 0
  6835. 24 29 2 0 0 0 0
  6836. 25 26 1 0 0 0 0
  6837. 26 27 2 0 0 0 0
  6838. 26 28 1 0 0 0 0
  6839. 29 30 1 0 0 0 0
  6840. M END
  6841. > <Comp_ID>
  6842. 24158
  6843.  
  6844. > <Orign>
  6845. ChemDiv
  6846.  
  6847. > <PlateID_384>
  6848. 69
  6849.  
  6850. > <Barcode_384>
  6851. CDI06-84-FMP01-00001
  6852.  
  6853. > <Mol_Weight>
  6854. 410.334
  6855.  
  6856. > <ID_Number>
  6857. 000A-0410
  6858.  
  6859. > <PosID_384>
  6860. N18
  6861.  
  6862. > <H_acceptor>
  6863. 9
  6864.  
  6865. > <H_donor>
  6866. 0
  6867.  
  6868. > <Lipinski_5>
  6869. TRUE
  6870.  
  6871. > <Lipinski_violations>
  6872. 0
  6873.  
  6874. > <Polarizability>
  6875. 39.123
  6876.  
  6877. > <logP>
  6878. 2.8485
  6879.  
  6880. > <logSw>
  6881. -4.3418
  6882.  
  6883. $$$$
  6884. 24160_ChemDiv_0080-0009
  6885. -OEChem-01281016552D
  6886.  
  6887. 19 21 0 0 0 0 0 0 0999 V2000
  6888. -2.1830 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6889. -1.6000 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6890. -0.6710 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6891. -0.6710 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6892. -1.6000 -1.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6893. 0.1830 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6894. 1.0630 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6895. 1.9380 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6896. 2.7880 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6897. 2.7880 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6898. 1.9380 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6899. 1.0630 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6900. 0.1830 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6901. 3.6670 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6902. -1.9170 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  6903. -1.2540 1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6904. -3.1830 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6905. -3.6710 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6906. -3.6710 -1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6907. 1 2 2 0 0 0 0
  6908. 1 5 1 0 0 0 0
  6909. 1 17 1 0 0 0 0
  6910. 2 3 1 0 0 0 0
  6911. 2 15 1 0 0 0 0
  6912. 3 4 1 0 0 0 0
  6913. 3 13 2 0 0 0 0
  6914. 4 5 1 0 0 0 0
  6915. 4 6 2 0 0 0 0
  6916. 6 7 1 0 0 0 0
  6917. 7 8 1 0 0 0 0
  6918. 7 12 2 0 0 0 0
  6919. 8 9 1 0 0 0 0
  6920. 9 10 1 0 0 0 0
  6921. 9 14 2 0 0 0 0
  6922. 10 11 2 0 0 0 0
  6923. 11 12 1 0 0 0 0
  6924. 12 13 1 0 0 0 0
  6925. 15 16 1 0 0 0 0
  6926. 17 18 1 0 0 0 0
  6927. 17 19 1 0 0 0 0
  6928. M END
  6929. > <Comp_ID>
  6930. 24160
  6931.  
  6932. > <Orign>
  6933. ChemDiv
  6934.  
  6935. > <PlateID_384>
  6936. 69
  6937.  
  6938. > <Barcode_384>
  6939. CDI06-84-FMP01-00001
  6940.  
  6941. > <Mol_Weight>
  6942. 258.273
  6943.  
  6944. > <ID_Number>
  6945. 0080-0009
  6946.  
  6947. > <PosID_384>
  6948. P18
  6949.  
  6950. > <H_acceptor>
  6951. 4
  6952.  
  6953. > <H_donor>
  6954. 0
  6955.  
  6956. > <Lipinski_5>
  6957. TRUE
  6958.  
  6959. > <Lipinski_violations>
  6960. 0
  6961.  
  6962. > <Polarizability>
  6963. 27.739
  6964.  
  6965. > <logP>
  6966. 3.3552
  6967.  
  6968. > <logSw>
  6969. -4.6352
  6970.  
  6971. $$$$
  6972. 24163_ChemDiv_3993-1906
  6973. -OEChem-01281016552D
  6974.  
  6975. 23 26 0 0 0 0 0 0 0999 V2000
  6976. 0.8580 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6977. 1.7000 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6978. 1.7000 -1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6979. 0.8580 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6980. -0.0170 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6981. -0.0170 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6982. -0.8630 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6983. -1.7040 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6984. -1.7040 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6985. -0.8630 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6986. 0.8580 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6987. -0.0170 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6988. -0.0170 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6989. 0.8580 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6990. 1.7000 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6991. 1.7000 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6992. 0.8580 1.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  6993. 1.7000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6994. 1.7000 3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6995. 0.8580 3.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6996. -0.0170 3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6997. -0.0170 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6998. 0.8580 4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  6999. 1 2 2 0 0 0 0
  7000. 1 6 1 0 0 0 0
  7001. 1 17 1 0 0 0 0
  7002. 2 3 1 0 0 0 0
  7003. 3 4 2 0 0 0 0
  7004. 4 5 1 0 0 0 0
  7005. 4 11 1 0 0 0 0
  7006. 5 6 1 0 0 0 0
  7007. 5 10 2 0 0 0 0
  7008. 6 7 2 0 0 0 0
  7009. 7 8 1 0 0 0 0
  7010. 8 9 2 0 0 0 0
  7011. 9 10 1 0 0 0 0
  7012. 11 12 1 0 0 0 0
  7013. 11 16 2 0 0 0 0
  7014. 12 13 2 0 0 0 0
  7015. 13 14 1 0 0 0 0
  7016. 14 15 2 0 0 0 0
  7017. 15 16 1 0 0 0 0
  7018. 17 18 1 0 0 0 0
  7019. 17 22 1 0 0 0 0
  7020. 18 19 1 0 0 0 0
  7021. 19 20 1 0 0 0 0
  7022. 20 21 1 0 0 0 0
  7023. 20 23 1 0 0 0 0
  7024. 21 22 1 0 0 0 0
  7025. M END
  7026. > <Comp_ID>
  7027. 24163
  7028.  
  7029. > <Orign>
  7030. ChemDiv
  7031.  
  7032. > <PlateID_384>
  7033. 69
  7034.  
  7035. > <Barcode_384>
  7036. CDI06-84-FMP01-00001
  7037.  
  7038. > <Mol_Weight>
  7039. 303.409
  7040.  
  7041. > <ID_Number>
  7042. 3993-1906
  7043.  
  7044. > <PosID_384>
  7045. C19
  7046.  
  7047. > <H_acceptor>
  7048. 2
  7049.  
  7050. > <H_donor>
  7051. 0
  7052.  
  7053. > <Lipinski_5>
  7054. TRUE
  7055.  
  7056. > <Lipinski_violations>
  7057. 0
  7058.  
  7059. > <Polarizability>
  7060. 37.659
  7061.  
  7062. > <logP>
  7063. 4.9376
  7064.  
  7065. > <logSw>
  7066. -6.454
  7067.  
  7068. $$$$
  7069. 24165_ChemDiv_4112-0378
  7070. -OEChem-01281016552D
  7071.  
  7072. 22 24 0 0 0 0 0 0 0999 V2000
  7073. 1.2880 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7074. 0.4210 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7075. -0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7076. -0.4500 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7077. 0.4210 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7078. 1.2880 0.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7079. 0.4210 1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7080. 1.2880 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7081. 1.2880 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7082. 2.1670 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7083. 2.1670 4.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7084. -1.3040 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7085. -2.1710 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7086. -2.1710 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7087. -1.3040 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7088. 0.4210 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7089. -0.4500 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7090. -0.4500 -3.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7091. 0.4210 -4.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7092. 1.2880 -3.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7093. 1.2880 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7094. 0.4210 -4.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7095. 1 2 2 0 0 0 0
  7096. 1 6 1 0 0 0 0
  7097. 2 3 1 0 0 0 0
  7098. 2 16 1 0 0 0 0
  7099. 3 4 1 0 0 0 0
  7100. 3 15 2 0 0 0 0
  7101. 4 5 1 0 0 0 0
  7102. 4 12 2 0 0 0 0
  7103. 5 6 2 0 0 0 0
  7104. 5 7 1 0 0 0 0
  7105. 7 8 1 0 0 0 0
  7106. 8 9 1 0 0 0 0
  7107. 9 10 1 0 0 0 0
  7108. 10 11 1 0 0 0 0
  7109. 12 13 1 0 0 0 0
  7110. 13 14 2 0 0 0 0
  7111. 14 15 1 0 0 0 0
  7112. 16 17 1 0 0 0 0
  7113. 16 21 2 0 0 0 0
  7114. 17 18 2 0 0 0 0
  7115. 18 19 1 0 0 0 0
  7116. 19 20 2 0 0 0 0
  7117. 19 22 1 0 0 0 0
  7118. 20 21 1 0 0 0 0
  7119. M END
  7120. > <Comp_ID>
  7121. 24165
  7122.  
  7123. > <Orign>
  7124. ChemDiv
  7125.  
  7126. > <PlateID_384>
  7127. 69
  7128.  
  7129. > <Barcode_384>
  7130. CDI06-84-FMP01-00001
  7131.  
  7132. > <Mol_Weight>
  7133. 293.37
  7134.  
  7135. > <ID_Number>
  7136. 4112-0378
  7137.  
  7138. > <PosID_384>
  7139. E19
  7140.  
  7141. > <H_acceptor>
  7142. 3
  7143.  
  7144. > <H_donor>
  7145. 2
  7146.  
  7147. > <Lipinski_5>
  7148. TRUE
  7149.  
  7150. > <Lipinski_violations>
  7151. 0
  7152.  
  7153. > <Polarizability>
  7154. 35.4
  7155.  
  7156. > <logP>
  7157. 3.1464
  7158.  
  7159. > <logSw>
  7160. -3.804
  7161.  
  7162. $$$$
  7163. 24167_ChemDiv_4711-0022
  7164. -OEChem-01281016552D
  7165.  
  7166. 24 27 0 0 0 0 0 0 0999 V2000
  7167. -0.8790 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7168. -0.0130 0.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7169. -0.0130 -0.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7170. -0.8790 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7171. -1.7420 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7172. -1.7420 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7173. -2.6040 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7174. -2.3830 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7175. -1.1290 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7176. -0.7580 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7177. -1.2710 3.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7178. -2.2580 3.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7179. -2.7630 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7180. -3.4580 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7181. -3.4580 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7182. -2.6040 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7183. -0.8790 -1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7184. 0.8460 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7185. 0.8460 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7186. 1.7000 -2.3210 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
  7187. 2.5880 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7188. 3.4540 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7189. 1.7670 -3.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7190. 2.6080 -3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7191. 1 2 2 0 0 0 0
  7192. 1 6 1 0 0 0 0
  7193. 1 9 1 0 0 0 0
  7194. 2 3 1 0 0 0 0
  7195. 3 4 1 0 0 0 0
  7196. 3 18 1 0 0 0 0
  7197. 4 5 1 0 0 0 0
  7198. 4 17 2 0 0 0 0
  7199. 5 6 1 0 0 0 0
  7200. 5 16 2 0 0 0 0
  7201. 6 7 2 0 0 0 0
  7202. 7 8 1 0 0 0 0
  7203. 7 14 1 0 0 0 0
  7204. 8 9 1 0 0 0 0
  7205. 8 13 2 0 0 0 0
  7206. 9 10 2 0 0 0 0
  7207. 10 11 1 0 0 0 0
  7208. 11 12 2 0 0 0 0
  7209. 12 13 1 0 0 0 0
  7210. 14 15 2 0 0 0 0
  7211. 15 16 1 0 0 0 0
  7212. 18 19 1 0 0 0 0
  7213. 19 20 1 0 0 0 0
  7214. 20 21 1 0 0 0 0
  7215. 20 23 1 0 0 0 0
  7216. 21 22 1 0 0 0 0
  7217. 23 24 1 0 0 0 0
  7218. M CHG 1 20 1
  7219. M END
  7220. > <Comp_ID>
  7221. 24167
  7222.  
  7223. > <Orign>
  7224. ChemDiv
  7225.  
  7226. > <PlateID_384>
  7227. 69
  7228.  
  7229. > <Barcode_384>
  7230. CDI06-84-FMP01-00001
  7231.  
  7232. > <Mol_Weight>
  7233. 319.408
  7234.  
  7235. > <ID_Number>
  7236. 4711-0022
  7237.  
  7238. > <PosID_384>
  7239. G19
  7240.  
  7241. > <H_acceptor>
  7242. 3
  7243.  
  7244. > <H_donor>
  7245. 0
  7246.  
  7247. > <Lipinski_5>
  7248. TRUE
  7249.  
  7250. > <Lipinski_violations>
  7251. 0
  7252.  
  7253. > <Polarizability>
  7254. 37.134
  7255.  
  7256. > <logP>
  7257. 3.358
  7258.  
  7259. > <logSw>
  7260. -3.7802
  7261.  
  7262. $$$$
  7263. 24169_ChemDiv_5233-2377
  7264. -OEChem-01281016552D
  7265.  
  7266. 31 34 0 0 0 0 0 0 0999 V2000
  7267. -0.4420 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7268. 0.4380 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7269. 0.4380 -1.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7270. -0.4420 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7271. -1.2960 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7272. -1.2960 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7273. -2.1580 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7274. -3.0330 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7275. -3.0330 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7276. -2.1670 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7277. -0.4420 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7278. 0.4210 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7279. 0.4380 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7280. -0.4420 1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7281. -0.4420 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7282. 0.4210 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7283. 0.4210 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7284. 1.2960 4.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7285. 1.2880 5.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7286. 2.1580 6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7287. 2.1580 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7288. 3.0290 4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7289. -0.4420 4.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7290. -1.2960 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7291. -1.2960 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7292. -0.4420 -4.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7293. -1.3080 -4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7294. -1.3080 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7295. -0.4460 -6.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7296. 0.4210 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7297. 0.4210 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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  7299. 1 6 1 0 0 0 0
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  7301. 2 3 1 0 0 0 0
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  7325. 24 25 1 0 0 0 0
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  7330. 29 30 1 0 0 0 0
  7331. 30 31 1 0 0 0 0
  7332. M END
  7333. > <Comp_ID>
  7334. 24169
  7335.  
  7336. > <Orign>
  7337. ChemDiv
  7338.  
  7339. > <PlateID_384>
  7340. 69
  7341.  
  7342. > <Barcode_384>
  7343. CDI06-84-FMP01-00001
  7344.  
  7345. > <Mol_Weight>
  7346. 420.513
  7347.  
  7348. > <ID_Number>
  7349. 5233-2377
  7350.  
  7351. > <PosID_384>
  7352. I19
  7353.  
  7354. > <H_acceptor>
  7355. 5
  7356.  
  7357. > <H_donor>
  7358. 0
  7359.  
  7360. > <Lipinski_5>
  7361. TRUE
  7362.  
  7363. > <Lipinski_violations>
  7364. 0
  7365.  
  7366. > <Polarizability>
  7367. 47.836
  7368.  
  7369. > <logP>
  7370. 3.4032
  7371.  
  7372. > <logSw>
  7373. -5.7573
  7374.  
  7375. $$$$
  7376. 24173_ChemDiv_5498-2612
  7377. -OEChem-01281016552D
  7378.  
  7379. 32 36 0 0 0 0 0 0 0999 V2000
  7380. -0.4830 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7381. 0.3710 -2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7382. 0.3710 -1.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7383. -0.4830 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7384. -1.3250 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7385. -1.3250 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7386. -2.2170 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7387. -3.0580 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7388. -3.0580 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7389. -2.2170 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7390. -0.4830 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7391. -1.3670 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7392. -1.3670 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7393. -0.4830 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7394. -0.4630 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7395. 0.3920 3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7396. 0.4130 4.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7397. 1.2790 4.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7398. 1.3000 5.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7399. 2.1790 6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7400. 3.0540 5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7401. 3.0330 4.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7402. 2.1250 4.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7403. -0.4580 4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7404. 0.3710 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7405. 0.3710 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7406. -0.4830 -4.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7407. 0.4130 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7408. 0.4130 -5.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7409. -0.4830 -6.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7410. -1.3250 -5.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7411. -1.3250 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7412. 1 2 2 0 0 0 0
  7413. 1 6 1 0 0 0 0
  7414. 1 27 1 0 0 0 0
  7415. 2 3 1 0 0 0 0
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  7447. 31 32 1 0 0 0 0
  7448. M END
  7449. > <Comp_ID>
  7450. 24173
  7451.  
  7452. > <Orign>
  7453. ChemDiv
  7454.  
  7455. > <PlateID_384>
  7456. 69
  7457.  
  7458. > <Barcode_384>
  7459. CDI06-84-FMP01-00001
  7460.  
  7461. > <Mol_Weight>
  7462. 432.524
  7463.  
  7464. > <ID_Number>
  7465. 5498-2612
  7466.  
  7467. > <PosID_384>
  7468. M19
  7469.  
  7470. > <H_acceptor>
  7471. 5
  7472.  
  7473. > <H_donor>
  7474. 0
  7475.  
  7476. > <Lipinski_5>
  7477. TRUE
  7478.  
  7479. > <Lipinski_violations>
  7480. 0
  7481.  
  7482. > <Polarizability>
  7483. 48.897
  7484.  
  7485. > <logP>
  7486. 3.6228
  7487.  
  7488. > <logSw>
  7489. -6.7518
  7490.  
  7491. $$$$
  7492. 24175_ChemDiv_5498-2613
  7493. -OEChem-01281016552D
  7494.  
  7495. 32 36 0 0 0 0 0 0 0999 V2000
  7496. -0.4830 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7497. 0.3710 -2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7498. 0.3710 -1.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7499. -0.4830 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7500. -1.3250 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7501. -1.3250 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7502. -2.2170 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7503. -3.0580 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7504. -3.0580 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7505. -2.2170 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7506. -0.4830 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7507. -1.3670 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7508. -1.3670 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7509. -0.4830 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7510. -0.4630 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7511. 0.3920 3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7512. 0.4130 4.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7513. 1.2790 4.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7514. 1.3000 5.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7515. 2.1790 6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7516. 3.0540 5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7517. 3.0330 4.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7518. 2.1250 4.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7519. -0.4580 4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7520. 0.3710 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7521. 0.3710 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7522. -0.4830 -4.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
  7523. 0.4130 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7524. 0.4130 -5.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7525. -0.4830 -6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7526. -1.3250 -5.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7527. -1.3250 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7528. 1 2 2 0 0 0 0
  7529. 1 6 1 0 0 0 0
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  7531. 2 3 1 0 0 0 0
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  7563. 31 32 1 0 0 0 0
  7564. M END
  7565. > <Comp_ID>
  7566. 24175
  7567.  
  7568. > <Orign>
  7569. ChemDiv
  7570.  
  7571. > <PlateID_384>
  7572. 69
  7573.  
  7574. > <Barcode_384>
  7575. CDI06-84-FMP01-00001
  7576.  
  7577. > <Mol_Weight>
  7578. 430.552
  7579.  
  7580. > <ID_Number>
  7581. 5498-2613
  7582.  
  7583. > <PosID_384>
  7584. O19
  7585.  
  7586. > <H_acceptor>
  7587. 4
  7588.  
  7589. > <H_donor>
  7590. 0
  7591.  
  7592. > <Lipinski_5>
  7593. TRUE
  7594.  
  7595. > <Lipinski_violations>
  7596. 0
  7597.  
  7598. > <Polarizability>
  7599. 50.095
  7600.  
  7601. > <logP>
  7602. 4.8523
  7603.  
  7604. > <logSw>
  7605. -5.136
  7606.  
  7607. $$$$
  7608. 24177_ChemDiv_6134-4246
  7609. -OEChem-01281016552D
  7610.  
  7611. 28 31 0 0 0 0 0 0 0999 V2000
  7612. 2.1500 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7613. 1.2830 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7614. 1.2670 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7615. 2.1170 2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7616. 2.9960 1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7617. 3.0130 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7618. 3.8830 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7619. 3.8960 -0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7620. 3.0330 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7621. 2.1630 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7622. 1.2960 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7623. 2.1130 3.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7624. 1.2330 3.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7625. 0.3830 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7626. 0.4000 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7627. -0.4670 1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7628. 0.4170 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7629. 0.4170 -0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7630. -0.4500 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7631. -1.3170 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7632. -2.1830 -1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7633. -2.1710 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7634. -3.0380 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7635. -3.9000 -2.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7636. -3.0330 -3.7580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
  7637. -1.3210 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7638. -0.4540 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7639. -0.4380 -2.2290 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
  7640. 1 2 1 0 0 0 0
  7641. 1 6 2 0 0 0 0
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  7645. 3 4 2 0 0 0 0
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  7670. 26 27 1 0 0 0 0
  7671. M CHG 1 25 -1
  7672. M END
  7673. > <Comp_ID>
  7674. 24177
  7675.  
  7676. > <Orign>
  7677. ChemDiv
  7678.  
  7679. > <PlateID_384>
  7680. 69
  7681.  
  7682. > <Barcode_384>
  7683. CDI06-84-FMP01-00001
  7684.  
  7685. > <Mol_Weight>
  7686. 447.281
  7687.  
  7688. > <ID_Number>
  7689. 6134-4246
  7690.  
  7691. > <PosID_384>
  7692. A20
  7693.  
  7694. > <H_acceptor>
  7695. 7
  7696.  
  7697. > <H_donor>
  7698. 1
  7699.  
  7700. > <Lipinski_5>
  7701. TRUE
  7702.  
  7703. > <Lipinski_violations>
  7704. 0
  7705.  
  7706. > <Polarizability>
  7707. 40.048
  7708.  
  7709. > <logP>
  7710. 2.5218
  7711.  
  7712. > <logSw>
  7713. -0.56863
  7714.  
  7715. $$$$
  7716. 24178_ChemDiv_0080-0026
  7717. -OEChem-01281016552D
  7718.  
  7719. 17 19 0 0 0 0 0 0 0999 V2000
  7720. -2.1880 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7721. -1.6380 -0.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7722. -0.6750 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7723. -0.6750 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7724. -1.6380 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7725. 0.2000 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7726. 1.0830 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7727. 1.0830 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7728. 1.9380 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7729. 2.8170 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7730. 2.8170 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7731. 1.9380 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7732. 3.7290 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
  7733. 0.2000 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7734. -3.2080 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7735. -3.6750 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
  7736. -3.7330 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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  7754. 15 16 1 0 0 0 0
  7755. 15 17 1 0 0 0 0
  7756. M END
  7757. > <Comp_ID>
  7758. 24178
  7759.  
  7760. > <Orign>
  7761. ChemDiv
  7762.  
  7763. > <PlateID_384>
  7764. 69
  7765.  
  7766. > <Barcode_384>
  7767. CDI06-84-FMP01-00001
  7768.  
  7769. > <Mol_Weight>
  7770. 228.247
  7771.  
  7772. > <ID_Number>
  7773. 0080-0026
  7774.  
  7775. > <PosID_384>
  7776. B20
  7777.  
  7778. > <H_acceptor>
  7779. 3
  7780.  
  7781. > <H_donor>
  7782. 0
  7783.  
  7784. > <Lipinski_5>
  7785. TRUE
  7786.  
  7787. > <Lipinski_violations>
  7788. 0
  7789.  
  7790. > <Polarizability>
  7791. 25.267
  7792.  
  7793. > <logP>
  7794. 3.3716
  7795.  
  7796. > <logSw>
  7797. -4.8559
  7798.  
  7799. $$$$
  7800. 24182_ChemDiv_0407-0003
  7801. -OEChem-01281016552D
  7802.  
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