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http://github.com/rajarshi/cdkr
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  1. Mar_04
    2. 

  2.   MOE2005           2D
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    177. 

  177. M  END
    178. 

  178. >  <ID>
    179. 

  179. Mar_04
    180. 

  180. 

  181. >  <Cathepsin L nM>
    182. 

  182. 39000
    183. 

  183. 

  184. >  <Cathepsin B nM>
    185. 

  185. 1e+06
    186. 

  186. 

  187. > <FP:MACCS>
    188. 

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    189. 

  189. 

  190. $$$$
    191. 

  191. Tri_06
    192. 

  192.   MOE2005           2D
    193. 

  193. 

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  223.   -11.2490    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    224. 

  224.   -10.2100    1.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    225. 

  225.   -11.8490    2.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    226. 

  226.   -12.2890    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    227. 

  227.    -9.2090   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    228. 

  228.    -6.7510   -1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    229. 

  229.    -8.9990    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    230. 

  230.    -8.2480    3.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    231. 

  231.    -7.0480    3.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    232. 

  232.    -8.9970    5.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    233. 

  233.    -9.9170    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    234. 

  234.    -9.9160    5.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    235. 

  235.    -8.2470    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    236. 

  236.    -7.4960    7.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    237. 

  237.   -10.4990    2.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    238. 

  238.   1 14  2  0  0  0  0
    239. 

  239.   1  3  1  0  0  0  0
    240. 

  240.   1  2  1  0  0  0  0
    241. 

  241.   3  4  1  0  0  0  0
    242. 

  242.   3  5  2  0  0  0  0
    243. 

  243.   5  7  1  0  0  0  0
    244. 

  244.   5  6  1  0  0  0  0
    245. 

  245.   7  9  2  0  0  0  0
    246. 

  246.   7  8  1  0  0  0  0
    247. 

  247.   9 14  1  0  0  0  0
    248. 

  248.   9 10  1  0  0  0  0
    249. 

  249.  10 12  1  0  0  0  0
    250. 

  250.  10 11  1  0  0  0  0
    251. 

  251.  10 13  1  0  0  0  0
    252. 

  252.  13 16  1  0  0  0  0
    253. 

  253.  14 15  1  0  0  0  0
    254. 

  254.  16 17  1  0  0  0  0
    255. 

  255.  16 34  2  0  0  0  0
    256. 

  256.  17 18  1  0  0  0  0
    257. 

  257.  17 19  1  0  0  0  0
    258. 

  258.  19 21  1  0  0  0  0
    259. 

  259.  19 20  1  0  0  0  0
    260. 

  260.  19 35  1  0  0  0  0
    261. 

  261.  21 23  1  0  0  0  0
    262. 

  262.  21 22  1  0  0  0  0
    263. 

  263.  21 33  1  0  0  0  0
    264. 

  264.  23 25  1  0  0  0  0
    265. 

  265.  23 24  1  0  0  0  0
    266. 

  266.  23 29  1  0  0  0  0
    267. 

  267.  25 27  1  0  0  0  0
    268. 

  268.  25 26  1  0  0  0  0
    269. 

  269.  25 28  1  0  0  0  0
    270. 

  270.  29 31  1  0  0  0  0
    271. 

  271.  29 30  1  0  0  0  0
    272. 

  272.  29 32  1  0  0  0  0
    273. 

  273.  35 36  1  0  0  0  0
    274. 

  274.  35 43  2  0  0  0  0
    275. 

  275.  36 37  1  0  0  0  0
    276. 

  276.  36 38  1  0  0  0  0
    277. 

  277.  38 40  1  0  0  0  0
    278. 

  278.  38 39  1  0  0  0  0
    279. 

  279.  38 41  1  0  0  0  0
    280. 

  280.  41 42  3  0  0  0  0
    281. 

  281. M  END
    282. 

  282. >  <ID>
    283. 

  283. Tri_06
    284. 

  284. 

  285. >  <Cathepsin L nM>
    286. 

  286. 150000
    287. 

  287. 

  288. >  <Cathepsin B nM>
    289. 

  289. 150000
    290. 

  290. 

  291. > <FP:MACCS>
    292. 

  292. 23 41 54 74 79 82 90 91 92 95 100 104 106 109 110 111 115 117 123 126 128 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
    293. 

  293. 

  294. $$$$
    295. 

  295. Tri_08
    296. 

  296.   MOE2005           2D
    297. 

  297. 

  298.  46 46  0  0  1  0  0  0  0  0999 V2000
    299. 

  299.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    300. 

  300.    -0.5910    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    301. 

  301.    -0.7610   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    302. 

  302.    -1.9610   -1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    303. 

  303.    -0.0220   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    304. 

  304.    -0.6310   -3.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    305. 

  305.     1.4780   -2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    306. 

  306.     2.0690   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    307. 

  307.     2.2390   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    308. 

  308.     3.7390   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    309. 

  309.     3.5200   -2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    310. 

  310.     4.8630   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    311. 

  311.     4.5000   -0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    312. 

  312.     1.5000   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    313. 

  313.     2.1090    1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    314. 

  314.     6.0000   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    315. 

  315.     6.7610    1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    316. 

  316.     6.1700    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    317. 

  317.     8.2610    1.2280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    318. 

  318.     8.2480   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    319. 

  319.     7.0480   -0.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    320. 

  320.     8.2380   -1.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    321. 

  321.     9.4480   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    322. 

  322.     9.7610    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    323. 

  323.     9.5630    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    324. 

  324.    10.5000   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    325. 

  325.    11.1000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    326. 

  326.    12.0000   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    327. 

  327.    11.9890   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    328. 

  328.    13.2000   -0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    329. 

  329.    12.0100    1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    330. 

  330.     9.7380   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    331. 

  331.     8.7040   -0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    332. 

  332.     9.1300   -2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    333. 

  333.    10.7720   -1.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    334. 

  334.    10.8920    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    335. 

  335.     6.7390   -1.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    336. 

  336.     8.2740    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    337. 

  337.     6.9810    3.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    338. 

  338.     5.9370    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    339. 

  339.     6.9940    4.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    340. 

  340.     8.1740    4.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    341. 

  341.     7.4140    6.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    342. 

  342.     5.7020    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    343. 

  343.     4.4090    6.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    344. 

  344.     9.5790    3.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    345. 

  345.   1 14  2  0  0  0  0
    346. 

  346.   1  3  1  0  0  0  0
    347. 

  347.   1  2  1  0  0  0  0
    348. 

  348.   3  4  1  0  0  0  0
    349. 

  349.   3  5  2  0  0  0  0
    350. 

  350.   5  7  1  0  0  0  0
    351. 

  351.   5  6  1  0  0  0  0
    352. 

  352.   7  9  2  0  0  0  0
    353. 

  353.   7  8  1  0  0  0  0
    354. 

  354.   9 14  1  0  0  0  0
    355. 

  355.   9 10  1  0  0  0  0
    356. 

  356.  10 12  1  0  0  0  0
    357. 

  357.  10 11  1  0  0  0  0
    358. 

  358.  10 13  1  0  0  0  0
    359. 

  359.  13 16  1  0  0  0  0
    360. 

  360.  14 15  1  0  0  0  0
    361. 

  361.  16 17  1  0  0  0  0
    362. 

  362.  16 37  2  0  0  0  0
    363. 

  363.  17 18  1  0  0  0  0
    364. 

  364.  17 19  1  0  0  0  0
    365. 

  365.  19 24  1  0  0  0  0
    366. 

  366.  19 20  1  0  0  0  0
    367. 

  367.  19 38  1  0  0  0  0
    368. 

  368.  20 22  1  0  0  0  0
    369. 

  369.  20 21  1  0  0  0  0
    370. 

  370.  20 23  1  0  0  0  0
    371. 

  371.  24 26  1  0  0  0  0
    372. 

  372.  24 25  1  0  0  0  0
    373. 

  373.  24 36  1  0  0  0  0
    374. 

  374.  26 28  1  0  0  0  0
    375. 

  375.  26 27  1  0  0  0  0
    376. 

  376.  26 32  1  0  0  0  0
    377. 

  377.  28 30  1  0  0  0  0
    378. 

  378.  28 29  1  0  0  0  0
    379. 

  379.  28 31  1  0  0  0  0
    380. 

  380.  32 34  1  0  0  0  0
    381. 

  381.  32 33  1  0  0  0  0
    382. 

  382.  32 35  1  0  0  0  0
    383. 

  383.  38 39  1  0  0  0  0
    384. 

  384.  38 46  2  0  0  0  0
    385. 

  385.  39 40  1  0  0  0  0
    386. 

  386.  39 41  1  0  0  0  0
    387. 

  387.  41 43  1  0  0  0  0
    388. 

  388.  41 42  1  0  0  0  0
    389. 

  389.  41 44  1  0  0  0  0
    390. 

  390.  44 45  3  0  0  0  0
    391. 

  391. M  END
    392. 

  392. >  <ID>
    393. 

  393. Tri_08
    394. 

  394. 

  395. >  <Cathepsin L nM>
    396. 

  396. 150000
    397. 

  397. 

  398. >  <Cathepsin B nM>
    399. 

  399. 150000
    400. 

  400. 

  401. > <FP:MACCS>
    402. 

  402. 23 41 54 66 74 79 82 90 91 92 95 100 104 106 108 109 110 111 112 115 117 123 126 128 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
    403. 

  403. 

  404. $$$$
    405. 

  405. Tri_09
    406. 

  406.   MOE2005           2D
    407. 

  407. 

  408.  43 43  0  0  1  0  0  0  0  0999 V2000
    409. 

  409.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    410. 

  410.    -0.5980   -1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    411. 

  411.    -0.7520    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    412. 

  412.    -1.9520    1.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    413. 

  413.    -0.0040    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    414. 

  414.    -0.6060    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    415. 

  415.     1.4960    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    416. 

  416.     2.0940    3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    417. 

  417.     2.2480    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    418. 

  418.     3.7480    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    419. 

  419.     3.5380    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    420. 

  420.     4.8750    1.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    421. 

  421.     4.5000    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    422. 

  422.     1.5000    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    423. 

  423.     2.1020   -1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    424. 

  424.     6.0000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    425. 

  425.     6.7520   -1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    426. 

  426.     6.1540   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    427. 

  427.     8.2520   -1.2860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    428. 

  428.     7.6520   -2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    429. 

  429.     9.0040   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    430. 

  430.    10.5040   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    431. 

  431.    10.5060   -3.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    432. 

  432.    11.7040   -2.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    433. 

  433.    10.5020   -1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    434. 

  434.     9.7560   -3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    435. 

  435.     8.7180   -4.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    436. 

  436.    10.3580   -4.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    437. 

  437.    10.7940   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    438. 

  438.     8.2560   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    439. 

  439.     7.2160   -3.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    440. 

  440.     7.6580   -4.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    441. 

  441.     9.2960   -4.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    442. 

  442.     6.7480    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    443. 

  443.     9.0000    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    444. 

  444.    10.5000    0.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    445. 

  445.    11.1020   -1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    446. 

  446.    11.2480    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    447. 

  447.    10.1200    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    448. 

  448.    11.4540    2.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    449. 

  449.    12.7480    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    450. 

  450.    14.2480    1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    451. 

  451.     8.2480    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    452. 

  452.   1 14  2  0  0  0  0
    453. 

  453.   1  3  1  0  0  0  0
    454. 

  454.   1  2  1  0  0  0  0
    455. 

  455.   3  4  1  0  0  0  0
    456. 

  456.   3  5  2  0  0  0  0
    457. 

  457.   5  7  1  0  0  0  0
    458. 

  458.   5  6  1  0  0  0  0
    459. 

  459.   7  9  2  0  0  0  0
    460. 

  460.   7  8  1  0  0  0  0
    461. 

  461.   9 14  1  0  0  0  0
    462. 

  462.   9 10  1  0  0  0  0
    463. 

  463.  10 12  1  0  0  0  0
    464. 

  464.  10 11  1  0  0  0  0
    465. 

  465.  10 13  1  0  0  0  0
    466. 

  466.  13 16  1  0  0  0  0
    467. 

  467.  14 15  1  0  0  0  0
    468. 

  468.  16 17  1  0  0  0  0
    469. 

  469.  16 34  2  0  0  0  0
    470. 

  470.  17 18  1  0  0  0  0
    471. 

  471.  17 19  1  0  0  0  0
    472. 

  472.  19 21  1  0  0  0  0
    473. 

  473.  19 20  1  0  0  0  0
    474. 

  474.  19 35  1  0  0  0  0
    475. 

  475.  21 26  1  0  0  0  0
    476. 

  476.  21 22  1  0  0  0  0
    477. 

  477.  21 30  1  0  0  0  0
    478. 

  478.  22 24  1  0  0  0  0
    479. 

  479.  22 23  1  0  0  0  0
    480. 

  480.  22 25  1  0  0  0  0
    481. 

  481.  26 28  1  0  0  0  0
    482. 

  482.  26 27  1  0  0  0  0
    483. 

  483.  26 29  1  0  0  0  0
    484. 

  484.  30 32  1  0  0  0  0
    485. 

  485.  30 31  1  0  0  0  0
    486. 

  486.  30 33  1  0  0  0  0
    487. 

  487.  35 36  1  0  0  0  0
    488. 

  488.  35 43  2  0  0  0  0
    489. 

  489.  36 37  1  0  0  0  0
    490. 

  490.  36 38  1  0  0  0  0
    491. 

  491.  38 40  1  0  0  0  0
    492. 

  492.  38 39  1  0  0  0  0
    493. 

  493.  38 41  1  0  0  0  0
    494. 

  494.  41 42  3  0  0  0  0
    495. 

  495. M  END
    496. 

  496. >  <ID>
    497. 

  497. Tri_09
    498. 

  498. 

  499. >  <Cathepsin L nM>
    500. 

  500. 150000
    501. 

  501. 

  502. >  <Cathepsin B nM>
    503. 

  503. 150000
    504. 

  504. 

  505. > <FP:MACCS>
    506. 

  506. 23 41 54 66 74 79 82 90 91 92 95 100 106 109 110 111 112 117 123 126 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
    507. 

  507. 

  508. $$$$
    509. 

  509. Tri_02
    510. 

  510.   MOE2005           2D
    511. 

  511. 

  512.  73 76  0  0  1  0  0  0  0  0999 V2000
    513. 

  513.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    514. 

  514.     1.0350   -0.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    515. 

  515.     0.0110    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    516. 

  516.     1.0540    2.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    517. 

  517.    -1.2830    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    518. 

  518.    -1.2750    3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    519. 

  519.    -2.5870    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    520. 

  520.    -3.6220    2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    521. 

  521.    -2.5980    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    522. 

  522.    -3.9020   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    523. 

  523.    -3.1380   -1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    524. 

  524.    -4.6800   -1.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    525. 

  525.    -5.1960    0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    526. 

  526.    -1.3040   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    527. 

  527.    -1.3130   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    528. 

  528.    -6.5000   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    529. 

  529.    -7.7940    0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    530. 

  530.    -8.8380   -0.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    531. 

  531.    -7.7840    1.5550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    532. 

  532.    -8.8230    0.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    533. 

  533.    -9.0770    2.3140    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    534. 

  534.    -8.0380    2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    535. 

  535.   -10.3820    1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    536. 

  536.    -9.0670    3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    537. 

  537.    -7.8860    3.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    538. 

  538.    -8.6480    4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    539. 

  539.   -10.3600    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    540. 

  540.   -10.7790    3.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    541. 

  541.   -11.5410    4.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    542. 

  542.   -10.3500    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    543. 

  543.    -9.1700    5.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    544. 

  544.    -9.9310    7.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    545. 

  545.   -11.6440    6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    546. 

  546.   -11.0360    7.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    547. 

  547.   -12.6780    7.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    548. 

  548.   -12.2510    5.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    549. 

  549.    -6.5110   -2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    550. 

  550.    -6.4790    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    551. 

  551.    -6.4690    3.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    552. 

  552.    -7.5040    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    553. 

  553.    -5.1640    4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    554. 

  554.    -4.7620    3.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    555. 

  555.    -3.9810    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    556. 

  556.    -5.1540    6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    557. 

  557.    -5.1430    7.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    558. 

  558.    -5.1860    1.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    559. 

  559.   -11.6750    2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    560. 

  560.   -12.9800    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    561. 

  561.   -13.3820    2.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    562. 

  562.   -14.1630    1.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    563. 

  563.   -12.9900    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    564. 

  564.   -11.6650    3.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    565. 

  565.   -11.6960   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    566. 

  566.   -10.6530   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    567. 

  567.   -11.7070   -2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    568. 

  568.   -10.6720   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    569. 

  569.   -13.0110   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    570. 

  570.   -13.0200   -4.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    571. 

  571.   -14.3050   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    572. 

  572.   -14.2940   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    573. 

  573.   -15.6090   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    574. 

  574.   -15.6200   -4.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    575. 

  575.   -16.9030   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    576. 

  576.   -16.8920   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    577. 

  577.   -15.5880    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    578. 

  578.   -18.2070   -2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    579. 

  579.   -18.2160   -4.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    580. 

  580.   -19.5010   -2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    581. 

  581.   -20.5440   -2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    582. 

  582.   -19.4900   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    583. 

  583.   -20.5250   -0.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    584. 

  584.   -18.1860    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    585. 

  585.   -18.1780    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    586. 

  586.   1 14  2  0  0  0  0
    587. 

  587.   1  3  1  0  0  0  0
    588. 

  588.   1  2  1  0  0  0  0
    589. 

  589.   3  4  1  0  0  0  0
    590. 

  590.   3  5  2  0  0  0  0
    591. 

  591.   5  7  1  0  0  0  0
    592. 

  592.   5  6  1  0  0  0  0
    593. 

  593.   7  9  2  0  0  0  0
    594. 

  594.   7  8  1  0  0  0  0
    595. 

  595.   9 14  1  0  0  0  0
    596. 

  596.   9 10  1  0  0  0  0
    597. 

  597.  10 12  1  0  0  0  0
    598. 

  598.  10 11  1  0  0  0  0
    599. 

  599.  10 13  1  0  0  0  0
    600. 

  600.  13 16  1  0  0  0  0
    601. 

  601.  14 15  1  0  0  0  0
    602. 

  602.  16 17  1  0  0  0  0
    603. 

  603.  16 37  2  0  0  0  0
    604. 

  604.  17 18  1  0  0  0  0
    605. 

  605.  17 19  1  0  0  0  0
    606. 

  606.  19 21  1  0  0  0  0
    607. 

  607.  19 20  1  0  0  0  0
    608. 

  608.  19 38  1  0  0  0  0
    609. 

  609.  21 23  1  0  0  0  0
    610. 

  610.  21 22  1  0  0  0  0
    611. 

  611.  21 24  1  0  0  0  0
    612. 

  612.  23 47  1  0  0  0  0
    613. 

  613.  24 26  1  0  0  0  0
    614. 

  614.  24 25  1  0  0  0  0
    615. 

  615.  24 27  1  0  0  0  0
    616. 

  616.  27 29  1  0  0  0  0
    617. 

  617.  27 28  1  0  0  0  0
    618. 

  618.  27 30  1  0  0  0  0
    619. 

  619.  30 32  1  0  0  0  0
    620. 

  620.  30 31  1  0  0  0  0
    621. 

  621.  30 33  1  0  0  0  0
    622. 

  622.  33 35  1  0  0  0  0
    623. 

  623.  33 34  1  0  0  0  0
    624. 

  624.  33 36  1  0  0  0  0
    625. 

  625.  38 39  1  0  0  0  0
    626. 

  626.  38 46  2  0  0  0  0
    627. 

  627.  39 40  1  0  0  0  0
    628. 

  628.  39 41  1  0  0  0  0
    629. 

  629.  41 43  1  0  0  0  0
    630. 

  630.  41 42  1  0  0  0  0
    631. 

  631.  41 44  1  0  0  0  0
    632. 

  632.  44 45  3  0  0  0  0
    633. 

  633.  47 48  1  0  0  0  0
    634. 

  634.  47 52  2  0  0  0  0
    635. 

  635.  48 50  1  0  0  0  0
    636. 

  636.  48 49  1  0  0  0  0
    637. 

  637.  48 51  1  0  0  0  0
    638. 

  638.  51 53  1  0  0  0  0
    639. 

  639.  51 60  2  0  0  0  0
    640. 

  640.  53 54  1  0  0  0  0
    641. 

  641.  53 55  2  0  0  0  0
    642. 

  642.  55 56  1  0  0  0  0
    643. 

  643.  55 57  1  0  0  0  0
    644. 

  644.  57 58  1  0  0  0  0
    645. 

  645.  57 59  2  0  0  0  0
    646. 

  646.  59 61  1  0  0  0  0
    647. 

  647.  59 60  1  0  0  0  0
    648. 

  648.  60 65  1  0  0  0  0
    649. 

  649.  61 62  2  0  0  0  0
    650. 

  650.  61 63  1  0  0  0  0
    651. 

  651.  63 64  1  0  0  0  0
    652. 

  652.  63 66  2  0  0  0  0
    653. 

  653.  64 65  1  0  0  0  0
    654. 

  654.  64 72  2  0  0  0  0
    655. 

  655.  66 67  1  0  0  0  0
    656. 

  656.  66 68  1  0  0  0  0
    657. 

  657.  68 70  2  0  0  0  0
    658. 

  658.  68 69  1  0  0  0  0
    659. 

  659.  70 72  1  0  0  0  0
    660. 

  660.  70 71  1  0  0  0  0
    661. 

  661.  72 73  1  0  0  0  0
    662. 

  662. M  END
    663. 

  663. >  <ID>
    664. 

  664. Tri_02
    665. 

  665. 

  666. >  <Cathepsin L nM>
    667. 

  667. 37000
    668. 

  668. 

  669. >  <Cathepsin B nM>
    670. 

  670. 150000
    671. 

  671. 

  672. > <FP:MACCS>
    673. 

  673. 23 41 54 57 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 114 115 116 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 147 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
    674. 

  674. 

  675. $$$$
    676. 

  676. Men_12
    677. 

  677.   MOE2005           2D
    678. 

  678. 

  679.  67 68  0  0  1  0  0  0  0  0999 V2000
    680. 

  680.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    681. 

  681.    -0.5960    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    682. 

  682.     1.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    683. 

  683.     2.1040    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    684. 

  684.     2.2450   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    685. 

  685.     3.4450   -1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    686. 

  686.     1.4890   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    687. 

  687.     2.0850   -3.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    688. 

  688.    -0.0110   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    689. 

  689.    -0.7660   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    690. 

  690.    -2.2660   -3.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    691. 

  691.     0.3600   -4.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    692. 

  692.    -0.9790   -5.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    693. 

  693.    -0.7550   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    694. 

  694.    -1.9550   -1.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    695. 

  695.    -3.0220   -5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    696. 

  696.    -4.5220   -5.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    697. 

  697.    -5.2770   -6.4730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    698. 

  698.    -4.5320   -7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    699. 

  699.    -5.2880   -9.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    700. 

  700.    -6.7880   -9.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    701. 

  701.    -6.7830   -7.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    702. 

  702.    -7.9880   -9.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    703. 

  703.    -6.7930  -10.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    704. 

  704.    -4.5430  -10.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    705. 

  705.    -5.5850  -10.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    706. 

  706.    -3.9470  -11.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    707. 

  707.    -3.5010   -9.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    708. 

  708.    -4.0880   -9.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    709. 

  709.    -3.6100   -7.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    710. 

  710.    -3.6160   -8.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    711. 

  711.    -5.8770   -5.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    712. 

  712.    -5.1170   -4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    713. 

  713.    -2.2770   -6.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    714. 

  714.    -6.7770   -6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    715. 

  715.    -7.5320   -7.7630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    716. 

  716.    -9.0320   -7.7570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    717. 

  717.   -10.2320   -7.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    718. 

  718.    -9.7770   -6.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    719. 

  719.   -11.2770   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    720. 

  720.   -12.0210   -5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    721. 

  721.   -11.0730   -7.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    722. 

  722.   -12.4060   -6.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    723. 

  723.    -8.6480   -6.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    724. 

  724.    -9.9800   -5.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    725. 

  725.    -7.2340   -8.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    726. 

  726.    -7.5220   -5.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    727. 

  727.    -9.7880   -9.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    728. 

  728.    -9.0430  -10.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    729. 

  729.    -9.7980  -11.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    730. 

  730.    -9.0540  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    731. 

  731.   -10.0950  -13.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    732. 

  732.    -8.4580  -13.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    733. 

  733.    -8.0120  -12.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    734. 

  734.    -8.1200   -9.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    735. 

  735.    -8.1270  -11.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    736. 

  736.   -11.2880   -9.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    737. 

  737.   -13.5210   -5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    738. 

  738.   -14.1260   -6.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    739. 

  739.   -14.2660   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    740. 

  740.   -15.4660   -3.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    741. 

  741.   -13.5110   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    742. 

  742.   -14.1060   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    743. 

  743.   -12.0110   -2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    744. 

  744.   -11.4060   -1.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    745. 

  745.   -11.2660   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    746. 

  746.   -10.0660   -3.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    747. 

  747.   1 14  2  0  0  0  0
    748. 

  748.   1  3  1  0  0  0  0
    749. 

  749.   1  2  1  0  0  0  0
    750. 

  750.   3  4  1  0  0  0  0
    751. 

  751.   3  5  2  0  0  0  0
    752. 

  752.   5  7  1  0  0  0  0
    753. 

  753.   5  6  1  0  0  0  0
    754. 

  754.   7  9  2  0  0  0  0
    755. 

  755.   7  8  1  0  0  0  0
    756. 

  756.   9 14  1  0  0  0  0
    757. 

  757.   9 10  1  0  0  0  0
    758. 

  758.  10 12  1  0  0  0  0
    759. 

  759.  10 11  1  0  0  0  0
    760. 

  760.  10 13  1  0  0  0  0
    761. 

  761.  11 16  1  0  0  0  0
    762. 

  762.  14 15  1  0  0  0  0
    763. 

  763.  16 17  1  0  0  0  0
    764. 

  764.  16 34  2  0  0  0  0
    765. 

  765.  17 18  1  0  0  0  0
    766. 

  766.  17 33  1  0  0  0  0
    767. 

  767.  18 32  1  0  0  0  0
    768. 

  768.  18 19  1  0  0  0  0
    769. 

  769.  18 35  1  0  0  0  0
    770. 

  770.  19 30  1  0  0  0  0
    771. 

  771.  19 20  1  0  0  0  0
    772. 

  772.  19 31  1  0  0  0  0
    773. 

  773.  20 25  1  0  0  0  0
    774. 

  774.  20 21  1  0  0  0  0
    775. 

  775.  20 29  1  0  0  0  0
    776. 

  776.  21 23  1  0  0  0  0
    777. 

  777.  21 22  1  0  0  0  0
    778. 

  778.  21 24  1  0  0  0  0
    779. 

  779.  25 27  1  0  0  0  0
    780. 

  780.  25 26  1  0  0  0  0
    781. 

  781.  25 28  1  0  0  0  0
    782. 

  782.  35 36  1  0  0  0  0
    783. 

  783.  35 47  2  0  0  0  0
    784. 

  784.  36 37  1  0  0  0  0
    785. 

  785.  36 46  1  0  0  0  0
    786. 

  786.  37 39  1  0  0  0  0
    787. 

  787.  37 38  1  0  0  0  0
    788. 

  788.  37 48  1  0  0  0  0
    789. 

  789.  39 44  1  0  0  0  0
    790. 

  790.  39 40  1  0  0  0  0
    791. 

  791.  39 45  1  0  0  0  0
    792. 

  792.  40 42  1  0  0  0  0
    793. 

  793.  40 41  1  0  0  0  0
    794. 

  794.  40 43  1  0  0  0  0
    795. 

  795.  41 58  1  0  0  0  0
    796. 

  796.  41 66  2  0  0  0  0
    797. 

  797.  48 49  1  0  0  0  0
    798. 

  798.  48 57  2  0  0  0  0
    799. 

  799.  49 55  1  0  0  0  0
    800. 

  800.  49 50  1  0  0  0  0
    801. 

  801.  49 56  1  0  0  0  0
    802. 

  802.  50 51  1  0  0  0  0
    803. 

  803.  51 53  1  0  0  0  0
    804. 

  804.  51 52  1  0  0  0  0
    805. 

  805.  51 54  1  0  0  0  0
    806. 

  806.  58 59  1  0  0  0  0
    807. 

  807.  58 60  2  0  0  0  0
    808. 

  808.  60 61  1  0  0  0  0
    809. 

  809.  60 62  1  0  0  0  0
    810. 

  810.  62 63  1  0  0  0  0
    811. 

  811.  62 64  2  0  0  0  0
    812. 

  812.  64 65  1  0  0  0  0
    813. 

  813.  64 66  1  0  0  0  0
    814. 

  814.  66 67  1  0  0  0  0
    815. 

  815. M  END
    816. 

  816. >  <ID>
    817. 

  817. Men_12
    818. 

  818. 

  819. >  <Cathepsin L nM>
    820. 

  820. 22300
    821. 

  821. 

  822. >  <Cathepsin B nM>
    823. 

  823. 150000
    824. 

  824. 

  825. > <FP:MACCS>
    826. 

  826. 23 54 72 74 79 86 90 92 93 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
    827. 

  827. 

  828. $$$$
    829. 

  829. Tri_07
    830. 

  830.   MOE2005           2D
    831. 

  831. 

  832.  73 76  0  0  1  0  0  0  0  0999 V2000
    833. 

  833.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    834. 

  834.    -0.5970    1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    835. 

  835.     1.5000   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    836. 

  836.     2.1030    1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    837. 

  837.     2.2460   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    838. 

  838.     3.4460   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    839. 

  839.     1.4920   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    840. 

  840.     2.0880   -3.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    841. 

  841.    -0.0080   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    842. 

  842.    -0.7620   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    843. 

  843.     0.3640   -4.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    844. 

  844.    -0.9740   -5.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    845. 

  845.    -2.2620   -3.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    846. 

  846.    -0.7540   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    847. 

  847.    -1.9540   -1.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    848. 

  848.    -3.0160   -5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    849. 

  849.    -4.5160   -5.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    850. 

  850.    -4.8150   -4.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    851. 

  851.    -5.2700   -6.4790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    852. 

  852.    -5.8700   -7.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    853. 

  853.    -6.7700   -6.4740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    854. 

  854.    -7.9700   -6.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    855. 

  855.    -7.5240   -7.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    856. 

  856.    -7.5160   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    857. 

  857.    -7.9770   -5.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    858. 

  858.    -8.4330   -4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    859. 

  859.    -6.7620   -3.8760    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    860. 

  860.    -5.9140   -3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    861. 

  861.    -7.5080   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    862. 

  862.    -8.8100   -3.3200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    863. 

  863.    -8.2540   -1.2730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    864. 

  864.    -6.2070   -1.8280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    865. 

  865.    -5.2620   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    866. 

  866.    -5.2660   -5.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    867. 

  867.    -4.0620   -3.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    868. 

  868.    -5.2580   -2.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    869. 

  869.    -2.2700   -6.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    870. 

  870.    -4.5240   -7.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    871. 

  871.    -3.0240   -7.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    872. 

  872.    -2.7230   -7.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    873. 

  873.    -2.2790   -9.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    874. 

  874.    -3.4080   -9.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    875. 

  875.    -2.0740  -10.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    876. 

  876.    -0.7790   -9.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    877. 

  877.     0.7210   -9.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    878. 

  878.    -5.2790   -9.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    879. 

  879.    -9.0240   -7.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    880. 

  880.    -9.7700   -6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    881. 

  881.    -9.2060   -6.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    882. 

  882.    -9.9750   -5.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    883. 

  883.   -11.2700   -6.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    884. 

  884.    -9.7790   -9.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    885. 

  885.   -12.0160   -5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    886. 

  886.   -11.4130   -4.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    887. 

  887.   -13.5160   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    888. 

  888.   -14.1130   -4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    889. 

  889.   -14.2700   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    890. 

  890.   -15.4700   -6.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    891. 

  891.   -13.5240   -7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    892. 

  892.   -12.0240   -7.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    893. 

  893.   -14.2790   -9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    894. 

  894.   -15.7780   -9.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    895. 

  895.   -13.5330  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    896. 

  896.   -12.0330  -10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    897. 

  897.   -11.2790   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    898. 

  898.   -14.2870  -11.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    899. 

  899.   -15.4870  -11.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    900. 

  900.   -13.5410  -12.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    901. 

  901.   -14.1440  -13.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    902. 

  902.   -12.0410  -12.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    903. 

  903.   -11.4440  -13.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    904. 

  904.   -11.2870  -11.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    905. 

  905.   -10.0870  -11.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    906. 

  906.   1 14  2  0  0  0  0
    907. 

  907.   1  3  1  0  0  0  0
    908. 

  908.   1  2  1  0  0  0  0
    909. 

  909.   3  4  1  0  0  0  0
    910. 

  910.   3  5  2  0  0  0  0
    911. 

  911.   5  7  1  0  0  0  0
    912. 

  912.   5  6  1  0  0  0  0
    913. 

  913.   7  9  2  0  0  0  0
    914. 

  914.   7  8  1  0  0  0  0
    915. 

  915.   9 14  1  0  0  0  0
    916. 

  916.   9 10  1  0  0  0  0
    917. 

  917.  10 12  1  0  0  0  0
    918. 

  918.  10 11  1  0  0  0  0
    919. 

  919.  10 13  1  0  0  0  0
    920. 

  920.  13 16  1  0  0  0  0
    921. 

  921.  14 15  1  0  0  0  0
    922. 

  922.  16 17  1  0  0  0  0
    923. 

  923.  16 37  2  0  0  0  0
    924. 

  924.  17 18  1  0  0  0  0
    925. 

  925.  17 19  1  0  0  0  0
    926. 

  926.  19 21  1  0  0  0  0
    927. 

  927.  19 20  1  0  0  0  0
    928. 

  928.  19 38  1  0  0  0  0
    929. 

  929.  21 23  1  0  0  0  0
    930. 

  930.  21 22  1  0  0  0  0
    931. 

  931.  21 24  1  0  0  0  0
    932. 

  932.  23 47  1  0  0  0  0
    933. 

  933.  24 26  1  0  0  0  0
    934. 

  934.  24 25  1  0  0  0  0
    935. 

  935.  24 27  1  0  0  0  0
    936. 

  936.  27 29  1  0  0  0  0
    937. 

  937.  27 28  1  0  0  0  0
    938. 

  938.  27 33  1  0  0  0  0
    939. 

  939.  29 31  1  0  0  0  0
    940. 

  940.  29 30  1  0  0  0  0
    941. 

  941.  29 32  1  0  0  0  0
    942. 

  942.  33 35  1  0  0  0  0
    943. 

  943.  33 34  1  0  0  0  0
    944. 

  944.  33 36  1  0  0  0  0
    945. 

  945.  38 39  1  0  0  0  0
    946. 

  946.  38 46  2  0  0  0  0
    947. 

  947.  39 40  1  0  0  0  0
    948. 

  948.  39 41  1  0  0  0  0
    949. 

  949.  41 43  1  0  0  0  0
    950. 

  950.  41 42  1  0  0  0  0
    951. 

  951.  41 44  1  0  0  0  0
    952. 

  952.  44 45  3  0  0  0  0
    953. 

  953.  47 48  1  0  0  0  0
    954. 

  954.  47 52  2  0  0  0  0
    955. 

  955.  48 50  1  0  0  0  0
    956. 

  956.  48 49  1  0  0  0  0
    957. 

  957.  48 51  1  0  0  0  0
    958. 

  958.  51 53  1  0  0  0  0
    959. 

  959.  51 60  2  0  0  0  0
    960. 

  960.  53 54  1  0  0  0  0
    961. 

  961.  53 55  2  0  0  0  0
    962. 

  962.  55 56  1  0  0  0  0
    963. 

  963.  55 57  1  0  0  0  0
    964. 

  964.  57 58  1  0  0  0  0
    965. 

  965.  57 59  2  0  0  0  0
    966. 

  966.  59 61  1  0  0  0  0
    967. 

  967.  59 60  1  0  0  0  0
    968. 

  968.  60 65  1  0  0  0  0
    969. 

  969.  61 62  2  0  0  0  0
    970. 

  970.  61 63  1  0  0  0  0
    971. 

  971.  63 64  1  0  0  0  0
    972. 

  972.  63 66  2  0  0  0  0
    973. 

  973.  64 65  1  0  0  0  0
    974. 

  974.  64 72  2  0  0  0  0
    975. 

  975.  66 67  1  0  0  0  0
    976. 

  976.  66 68  1  0  0  0  0
    977. 

  977.  68 70  2  0  0  0  0
    978. 

  978.  68 69  1  0  0  0  0
    979. 

  979.  70 72  1  0  0  0  0
    980. 

  980.  70 71  1  0  0  0  0
    981. 

  981.  72 73  1  0  0  0  0
    982. 

  982. M  END
    983. 

  983. >  <ID>
    984. 

  984. Tri_07
    985. 

  985. 

  986. >  <Cathepsin L nM>
    987. 

  987. 22000
    988. 

  988. 

  989. >  <Cathepsin B nM>
    990. 

  990. 150000
    991. 

  991. 

  992. > <FP:MACCS>
    993. 

  993. 23 41 42 54 57 79 82 89 90 91 92 95 97 98 100 105 106 107 109 110 111 112 113 115 117 123 125 126 128 131 132 134 136 137 138 140 142 143 144 145 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
    994. 

  994. 

  995. $$$$
    996. 

  996. Men_13
    997. 

  997.   MOE2005           2D
    998. 

  998. 

  999.  70 71  0  0  1  0  0  0  0  0999 V2000
    1000. 

  1000.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1001. 

  1001.    -1.0400   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1002. 

  1002.     0.0020    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1003. 

  1003.    -1.0370    2.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1004. 

  1004.     1.3020    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1005. 

  1005.     1.3030    3.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1006. 

  1006.     2.6000    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1007. 

  1007.     3.6400    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1008. 

  1008.     2.5980   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1009. 

  1009.     3.8960   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1010. 

  1010.     5.1960   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1011. 

  1011.     3.1240   -1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1012. 

  1012.     4.6660   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1013. 

  1013.     1.2980   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1014. 

  1014.     1.2970   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1015. 

  1015.     6.4940   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1016. 

  1016.     7.7940   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1017. 

  1017.     9.0920   -0.7610    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1018. 

  1018.     9.0910   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1019. 

  1019.    10.3890   -3.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1020. 

  1020.    10.3870   -4.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1021. 

  1021.     9.1870   -4.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1022. 

  1022.    10.3860   -5.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1023. 

  1023.    11.5870   -4.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1024. 

  1024.    11.6890   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1025. 

  1025.    12.2880   -3.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1026. 

  1026.    12.7290   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1027. 

  1027.    11.0900   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1028. 

  1028.    11.4280   -3.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1029. 

  1029.     7.9090   -2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1030. 

  1030.     8.6790   -3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1031. 

  1031.     9.0920    0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1032. 

  1032.     7.7960    1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1033. 

  1033.     6.4920   -2.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1034. 

  1034.    10.3920   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1035. 

  1035.    10.3940    1.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1036. 

  1036.    11.6940    2.2360    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1037. 

  1037.    10.6550    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1038. 

  1038.    12.9920    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1039. 

  1039.    14.2920    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1040. 

  1040.    15.5900    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1041. 

  1041.    13.5220    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1042. 

  1042.    15.0640    3.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1043. 

  1043.    12.2200    0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1044. 

  1044.    13.7620    0.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1045. 

  1045.     9.3560    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1046. 

  1046.    11.6900   -0.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1047. 

  1047.    11.6960    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1048. 

  1048.    10.3980    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1049. 

  1049.    10.3990    5.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1050. 

  1050.     9.9860    3.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1051. 

  1051.     9.2160    4.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1052. 

  1052.    12.9960    4.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1053. 

  1053.    16.8900    2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1054. 

  1054.    16.8920    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1055. 

  1055.    18.1880    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1056. 

  1056.    19.2280    2.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1057. 

  1057.    18.1860   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1058. 

  1058.    19.2250   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1059. 

  1059.    16.8870   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1060. 

  1060.    16.8850   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1061. 

  1061.    15.5880   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1062. 

  1062.    14.5480   -0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1063. 

  1063.     9.1010    6.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1064. 

  1064.     9.1030    8.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1065. 

  1065.    10.3030    8.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1066. 

  1066.     9.1040    9.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1067. 

  1067.     7.9030    8.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1068. 

  1068.     8.6890    5.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1069. 

  1069.     7.9200    6.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1070. 

  1070.   1 14  2  0  0  0  0
    1071. 

  1071.   1  3  1  0  0  0  0
    1072. 

  1072.   1  2  1  0  0  0  0
    1073. 

  1073.   3  4  1  0  0  0  0
    1074. 

  1074.   3  5  2  0  0  0  0
    1075. 

  1075.   5  7  1  0  0  0  0
    1076. 

  1076.   5  6  1  0  0  0  0
    1077. 

  1077.   7  9  2  0  0  0  0
    1078. 

  1078.   7  8  1  0  0  0  0
    1079. 

  1079.   9 14  1  0  0  0  0
    1080. 

  1080.   9 10  1  0  0  0  0
    1081. 

  1081.  10 12  1  0  0  0  0
    1082. 

  1082.  10 11  1  0  0  0  0
    1083. 

  1083.  10 13  1  0  0  0  0
    1084. 

  1084.  11 16  1  0  0  0  0
    1085. 

  1085.  14 15  1  0  0  0  0
    1086. 

  1086.  16 17  1  0  0  0  0
    1087. 

  1087.  16 34  2  0  0  0  0
    1088. 

  1088.  17 18  1  0  0  0  0
    1089. 

  1089.  17 33  1  0  0  0  0
    1090. 

  1090.  18 32  1  0  0  0  0
    1091. 

  1091.  18 19  1  0  0  0  0
    1092. 

  1092.  18 35  1  0  0  0  0
    1093. 

  1093.  19 30  1  0  0  0  0
    1094. 

  1094.  19 20  1  0  0  0  0
    1095. 

  1095.  19 31  1  0  0  0  0
    1096. 

  1096.  20 25  1  0  0  0  0
    1097. 

  1097.  20 21  1  0  0  0  0
    1098. 

  1098.  20 29  1  0  0  0  0
    1099. 

  1099.  21 23  1  0  0  0  0
    1100. 

  1100.  21 22  1  0  0  0  0
    1101. 

  1101.  21 24  1  0  0  0  0
    1102. 

  1102.  25 27  1  0  0  0  0
    1103. 

  1103.  25 26  1  0  0  0  0
    1104. 

  1104.  25 28  1  0  0  0  0
    1105. 

  1105.  35 36  1  0  0  0  0
    1106. 

  1106.  35 47  2  0  0  0  0
    1107. 

  1107.  36 37  1  0  0  0  0
    1108. 

  1108.  36 46  1  0  0  0  0
    1109. 

  1109.  37 39  1  0  0  0  0
    1110. 

  1110.  37 38  1  0  0  0  0
    1111. 

  1111.  37 48  1  0  0  0  0
    1112. 

  1112.  39 44  1  0  0  0  0
    1113. 

  1113.  39 40  1  0  0  0  0
    1114. 

  1114.  39 45  1  0  0  0  0
    1115. 

  1115.  40 42  1  0  0  0  0
    1116. 

  1116.  40 41  1  0  0  0  0
    1117. 

  1117.  40 43  1  0  0  0  0
    1118. 

  1118.  41 54  1  0  0  0  0
    1119. 

  1119.  41 62  2  0  0  0  0
    1120. 

  1120.  48 49  1  0  0  0  0
    1121. 

  1121.  48 53  2  0  0  0  0
    1122. 

  1122.  49 51  1  0  0  0  0
    1123. 

  1123.  49 50  1  0  0  0  0
    1124. 

  1124.  49 52  1  0  0  0  0
    1125. 

  1125.  50 64  1  0  0  0  0
    1126. 

  1126.  54 55  1  0  0  0  0
    1127. 

  1127.  54 56  2  0  0  0  0
    1128. 

  1128.  56 57  1  0  0  0  0
    1129. 

  1129.  56 58  1  0  0  0  0
    1130. 

  1130.  58 59  1  0  0  0  0
    1131. 

  1131.  58 60  2  0  0  0  0
    1132. 

  1132.  60 61  1  0  0  0  0
    1133. 

  1133.  60 62  1  0  0  0  0
    1134. 

  1134.  62 63  1  0  0  0  0
    1135. 

  1135.  64 69  1  0  0  0  0
    1136. 

  1136.  64 65  1  0  0  0  0
    1137. 

  1137.  64 70  1  0  0  0  0
    1138. 

  1138.  65 67  1  0  0  0  0
    1139. 

  1139.  65 66  1  0  0  0  0
    1140. 

  1140.  65 68  1  0  0  0  0
    1141. 

  1141. M  END
    1142. 

  1142. >  <ID>
    1143. 

  1143. Men_13
    1144. 

  1144. 

  1145. >  <Cathepsin L nM>
    1146. 

  1146. 16700
    1147. 

  1147. 

  1148. >  <Cathepsin B nM>
    1149. 

  1149. 150000
    1150. 

  1150. 

  1151. > <FP:MACCS>
    1152. 

  1152. 23 54 72 74 79 86 90 92 95 97 104 106 109 110 111 114 115 116 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
    1153. 

  1153. 

  1154. $$$$
    1155. 

  1155. Tri_04
    1156. 

  1156.   MOE2005           2D
    1157. 

  1157. 

  1158.  38 38  0  0  1  0  0  0  0  0999 V2000
    1159. 

  1159.     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1160. 

  1160.    -0.6040    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1161. 

  1161.     1.5000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1162. 

  1162.     2.0960    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1163. 

  1163.     2.2560   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1164. 

  1164.     3.4560   -1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1165. 

  1165.     1.5110   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1166. 

  1166.     2.1160   -3.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1167. 

  1167.     0.0110   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1168. 

  1168.    -0.7330   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1169. 

  1169.     0.3960   -4.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1170. 

  1170.    -0.9360   -5.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1171. 

  1171.    -2.2330   -3.9070    0.0000…
    1172.

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