/data/BL.sdf
Unknown | 11899 lines | 11442 code | 457 blank | 0 comment | 0 complexity | bf979727543ef908d028d17ed2448f00 MD5 | raw file
1Mar_04 2 MOE2005 2D 3 4 85 87 0 0 1 0 0 0 0 0999 V2000 5 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1.2000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -0.1500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 -2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -2.8500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -4.2920 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 -5.6280 0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 -2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -2.8500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -0.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 -6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -7.5000 -2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22 -6.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 -9.0000 -2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 24 -8.4000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 -9.7500 -3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -10.2100 -3.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27 -10.6690 -4.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 -9.0000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -8.4000 -6.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30 -7.5000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -7.5000 -6.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 -6.3000 -5.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33 -7.5000 -3.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34 -9.7500 -6.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35 -10.7890 -5.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36 -10.3500 -7.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37 -8.7100 -7.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38 -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39 -9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40 -11.2500 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41 -9.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42 -12.1320 -2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43 -11.6120 -2.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44 -12.6200 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45 -13.5580 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46 -14.7720 -2.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47 -13.5580 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 48 -13.2480 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49 -14.7720 0.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50 -14.6460 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51 -12.1320 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52 -11.0920 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53 -12.6200 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54 -16.1420 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55 -17.3560 0.6030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 56 -18.7260 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57 -19.0160 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 58 -19.9230 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 59 -18.8830 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60 -20.2530 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61 -20.7410 -1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 62 -21.3490 -2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 63 -19.7650 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 64 -19.1930 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 65 -17.6690 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66 -18.3740 -3.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 67 -16.6980 -3.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 68 -16.9640 -1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 69 -16.3160 1.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 70 -17.1990 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71 -16.1030 2.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 72 -16.2990 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73 -18.4120 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74 -18.2560 4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75 -19.4690 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76 -19.9950 4.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 77 -20.6230 5.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 78 -19.3130 6.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79 -19.7830 2.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80 -20.5260 7.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81 -21.6220 7.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 82 -20.3690 9.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83 -21.3400 9.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 84 -18.9990 9.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85 -18.8740 11.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 86 -17.7860 8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87 -16.6890 9.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 88 -17.9420 7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89 -16.9720 6.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 90 1 14 2 0 0 0 0 91 1 3 1 0 0 0 0 92 1 2 1 0 0 0 0 93 3 4 1 0 0 0 0 94 3 5 2 0 0 0 0 95 5 7 1 0 0 0 0 96 5 6 1 0 0 0 0 97 7 12 2 0 0 0 0 98 7 8 1 0 0 0 0 99 8 10 1 0 0 0 0 100 8 9 1 0 0 0 0 101 8 11 1 0 0 0 0 102 11 16 1 0 0 0 0 103 12 14 1 0 0 0 0 104 12 13 1 0 0 0 0 105 14 15 1 0 0 0 0 106 16 17 1 0 0 0 0 107 16 34 2 0 0 0 0 108 17 18 1 0 0 0 0 109 17 19 1 0 0 0 0 110 19 21 1 0 0 0 0 111 19 20 1 0 0 0 0 112 19 35 1 0 0 0 0 113 21 23 1 0 0 0 0 114 21 22 1 0 0 0 0 115 21 24 1 0 0 0 0 116 24 26 1 0 0 0 0 117 24 25 1 0 0 0 0 118 24 30 1 0 0 0 0 119 26 28 1 0 0 0 0 120 26 27 1 0 0 0 0 121 26 29 1 0 0 0 0 122 30 32 1 0 0 0 0 123 30 31 1 0 0 0 0 124 30 33 1 0 0 0 0 125 35 36 1 0 0 0 0 126 35 37 2 0 0 0 0 127 36 38 1 0 0 0 0 128 36 47 1 0 0 0 0 129 38 40 1 0 0 0 0 130 38 39 1 0 0 0 0 131 38 41 1 0 0 0 0 132 41 42 2 0 0 0 0 133 41 43 1 0 0 0 0 134 43 45 1 0 0 0 0 135 43 44 1 0 0 0 0 136 43 47 1 0 0 0 0 137 45 46 1 0 0 0 0 138 45 50 1 0 0 0 0 139 47 48 1 0 0 0 0 140 47 49 1 0 0 0 0 141 50 51 1 0 0 0 0 142 50 68 2 0 0 0 0 143 51 65 1 0 0 0 0 144 51 52 1 0 0 0 0 145 51 66 1 0 0 0 0 146 52 54 1 0 0 0 0 147 52 53 1 0 0 0 0 148 52 55 1 0 0 0 0 149 55 60 1 0 0 0 0 150 55 56 1 0 0 0 0 151 55 61 1 0 0 0 0 152 56 58 1 0 0 0 0 153 56 57 1 0 0 0 0 154 56 59 1 0 0 0 0 155 61 63 1 0 0 0 0 156 61 62 1 0 0 0 0 157 61 64 1 0 0 0 0 158 66 67 1 0 0 0 0 159 66 69 1 0 0 0 0 160 69 70 1 0 0 0 0 161 69 75 2 0 0 0 0 162 70 71 1 0 0 0 0 163 71 73 1 0 0 0 0 164 71 72 1 0 0 0 0 165 71 74 1 0 0 0 0 166 74 76 1 0 0 0 0 167 74 84 2 0 0 0 0 168 76 77 1 0 0 0 0 169 76 78 2 0 0 0 0 170 78 79 1 0 0 0 0 171 78 80 1 0 0 0 0 172 80 81 1 0 0 0 0 173 80 82 2 0 0 0 0 174 82 83 1 0 0 0 0 175 82 84 1 0 0 0 0 176 84 85 1 0 0 0 0 177M END 178> <ID> 179Mar_04 180 181> <Cathepsin L nM> 18239000 183 184> <Cathepsin B nM> 1851e+06 186 187> <FP:MACCS> 18823 54 74 75 79 80 83 85 86 90 91 92 95 96 97 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 189 190$$$$ 191Tri_06 192 MOE2005 2D 193 194 43 43 0 0 1 0 0 0 0 0999 V2000 195 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 196 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 197 0.7490 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 198 1.9490 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 199 -0.0010 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 200 0.5980 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 201 -1.5010 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 202 -2.1020 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 203 -2.2510 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 204 -3.7510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 205 -3.5430 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 206 -4.8780 -1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 207 -4.5000 0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 208 -1.5000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 209 -2.1000 1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 210 -6.0000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 211 -6.7490 1.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 212 -6.1490 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 213 -8.2490 1.3030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 214 -7.6490 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 215 -9.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 216 -7.8730 -0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 217 -10.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 218 -11.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 219 -11.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 220 -12.2900 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 221 -11.8510 -2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 222 -10.2120 -1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 223 -11.2490 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 224 -10.2100 1.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 225 -11.8490 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 226 -12.2890 0.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 227 -9.2090 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 228 -6.7510 -1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 229 -8.9990 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 230 -8.2480 3.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 231 -7.0480 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 232 -8.9970 5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 233 -9.9170 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 234 -9.9160 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 235 -8.2470 6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 236 -7.4960 7.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 237 -10.4990 2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 238 1 14 2 0 0 0 0 239 1 3 1 0 0 0 0 240 1 2 1 0 0 0 0 241 3 4 1 0 0 0 0 242 3 5 2 0 0 0 0 243 5 7 1 0 0 0 0 244 5 6 1 0 0 0 0 245 7 9 2 0 0 0 0 246 7 8 1 0 0 0 0 247 9 14 1 0 0 0 0 248 9 10 1 0 0 0 0 249 10 12 1 0 0 0 0 250 10 11 1 0 0 0 0 251 10 13 1 0 0 0 0 252 13 16 1 0 0 0 0 253 14 15 1 0 0 0 0 254 16 17 1 0 0 0 0 255 16 34 2 0 0 0 0 256 17 18 1 0 0 0 0 257 17 19 1 0 0 0 0 258 19 21 1 0 0 0 0 259 19 20 1 0 0 0 0 260 19 35 1 0 0 0 0 261 21 23 1 0 0 0 0 262 21 22 1 0 0 0 0 263 21 33 1 0 0 0 0 264 23 25 1 0 0 0 0 265 23 24 1 0 0 0 0 266 23 29 1 0 0 0 0 267 25 27 1 0 0 0 0 268 25 26 1 0 0 0 0 269 25 28 1 0 0 0 0 270 29 31 1 0 0 0 0 271 29 30 1 0 0 0 0 272 29 32 1 0 0 0 0 273 35 36 1 0 0 0 0 274 35 43 2 0 0 0 0 275 36 37 1 0 0 0 0 276 36 38 1 0 0 0 0 277 38 40 1 0 0 0 0 278 38 39 1 0 0 0 0 279 38 41 1 0 0 0 0 280 41 42 3 0 0 0 0 281M END 282> <ID> 283Tri_06 284 285> <Cathepsin L nM> 286150000 287 288> <Cathepsin B nM> 289150000 290 291> <FP:MACCS> 29223 41 54 74 79 82 90 91 92 95 100 104 106 109 110 111 115 117 123 126 128 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165 293 294$$$$ 295Tri_08 296 MOE2005 2D 297 298 46 46 0 0 1 0 0 0 0 0999 V2000 299 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 300 -0.5910 1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 301 -0.7610 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 302 -1.9610 -1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 303 -0.0220 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 304 -0.6310 -3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 305 1.4780 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 306 2.0690 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 307 2.2390 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 308 3.7390 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 309 3.5200 -2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 310 4.8630 -1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 311 4.5000 -0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312 1.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 313 2.1090 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 314 6.0000 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 315 6.7610 1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 316 6.1700 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 317 8.2610 1.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 318 8.2480 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 319 7.0480 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 320 8.2380 -1.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 321 9.4480 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 322 9.7610 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323 9.5630 2.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 324 10.5000 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 325 11.1000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 326 12.0000 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 327 11.9890 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 328 13.2000 -0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 329 12.0100 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 330 9.7380 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 331 8.7040 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 332 9.1300 -2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 333 10.7720 -1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 334 10.8920 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 335 6.7390 -1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 336 8.2740 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 337 6.9810 3.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 338 5.9370 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 339 6.9940 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 340 8.1740 4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 341 7.4140 6.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 342 5.7020 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 343 4.4090 6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 344 9.5790 3.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 345 1 14 2 0 0 0 0 346 1 3 1 0 0 0 0 347 1 2 1 0 0 0 0 348 3 4 1 0 0 0 0 349 3 5 2 0 0 0 0 350 5 7 1 0 0 0 0 351 5 6 1 0 0 0 0 352 7 9 2 0 0 0 0 353 7 8 1 0 0 0 0 354 9 14 1 0 0 0 0 355 9 10 1 0 0 0 0 356 10 12 1 0 0 0 0 357 10 11 1 0 0 0 0 358 10 13 1 0 0 0 0 359 13 16 1 0 0 0 0 360 14 15 1 0 0 0 0 361 16 17 1 0 0 0 0 362 16 37 2 0 0 0 0 363 17 18 1 0 0 0 0 364 17 19 1 0 0 0 0 365 19 24 1 0 0 0 0 366 19 20 1 0 0 0 0 367 19 38 1 0 0 0 0 368 20 22 1 0 0 0 0 369 20 21 1 0 0 0 0 370 20 23 1 0 0 0 0 371 24 26 1 0 0 0 0 372 24 25 1 0 0 0 0 373 24 36 1 0 0 0 0 374 26 28 1 0 0 0 0 375 26 27 1 0 0 0 0 376 26 32 1 0 0 0 0 377 28 30 1 0 0 0 0 378 28 29 1 0 0 0 0 379 28 31 1 0 0 0 0 380 32 34 1 0 0 0 0 381 32 33 1 0 0 0 0 382 32 35 1 0 0 0 0 383 38 39 1 0 0 0 0 384 38 46 2 0 0 0 0 385 39 40 1 0 0 0 0 386 39 41 1 0 0 0 0 387 41 43 1 0 0 0 0 388 41 42 1 0 0 0 0 389 41 44 1 0 0 0 0 390 44 45 3 0 0 0 0 391M END 392> <ID> 393Tri_08 394 395> <Cathepsin L nM> 396150000 397 398> <Cathepsin B nM> 399150000 400 401> <FP:MACCS> 40223 41 54 66 74 79 82 90 91 92 95 100 104 106 108 109 110 111 112 115 117 123 126 128 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165 403 404$$$$ 405Tri_09 406 MOE2005 2D 407 408 43 43 0 0 1 0 0 0 0 0999 V2000 409 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 410 -0.5980 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 411 -0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 412 -1.9520 1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 413 -0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 414 -0.6060 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 415 1.4960 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 416 2.0940 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 417 2.2480 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 418 3.7480 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 419 3.5380 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 420 4.8750 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 421 4.5000 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 422 1.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 423 2.1020 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 424 6.0000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 425 6.7520 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 426 6.1540 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 427 8.2520 -1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 428 7.6520 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 429 9.0040 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 430 10.5040 -2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 431 10.5060 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 432 11.7040 -2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 433 10.5020 -1.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 434 9.7560 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435 8.7180 -4.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 436 10.3580 -4.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 437 10.7940 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 438 8.2560 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 439 7.2160 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 440 7.6580 -4.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 441 9.2960 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 442 6.7480 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 443 9.0000 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 444 10.5000 0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 445 11.1020 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 446 11.2480 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 447 10.1200 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 448 11.4540 2.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 449 12.7480 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 450 14.2480 1.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 451 8.2480 1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 452 1 14 2 0 0 0 0 453 1 3 1 0 0 0 0 454 1 2 1 0 0 0 0 455 3 4 1 0 0 0 0 456 3 5 2 0 0 0 0 457 5 7 1 0 0 0 0 458 5 6 1 0 0 0 0 459 7 9 2 0 0 0 0 460 7 8 1 0 0 0 0 461 9 14 1 0 0 0 0 462 9 10 1 0 0 0 0 463 10 12 1 0 0 0 0 464 10 11 1 0 0 0 0 465 10 13 1 0 0 0 0 466 13 16 1 0 0 0 0 467 14 15 1 0 0 0 0 468 16 17 1 0 0 0 0 469 16 34 2 0 0 0 0 470 17 18 1 0 0 0 0 471 17 19 1 0 0 0 0 472 19 21 1 0 0 0 0 473 19 20 1 0 0 0 0 474 19 35 1 0 0 0 0 475 21 26 1 0 0 0 0 476 21 22 1 0 0 0 0 477 21 30 1 0 0 0 0 478 22 24 1 0 0 0 0 479 22 23 1 0 0 0 0 480 22 25 1 0 0 0 0 481 26 28 1 0 0 0 0 482 26 27 1 0 0 0 0 483 26 29 1 0 0 0 0 484 30 32 1 0 0 0 0 485 30 31 1 0 0 0 0 486 30 33 1 0 0 0 0 487 35 36 1 0 0 0 0 488 35 43 2 0 0 0 0 489 36 37 1 0 0 0 0 490 36 38 1 0 0 0 0 491 38 40 1 0 0 0 0 492 38 39 1 0 0 0 0 493 38 41 1 0 0 0 0 494 41 42 3 0 0 0 0 495M END 496> <ID> 497Tri_09 498 499> <Cathepsin L nM> 500150000 501 502> <Cathepsin B nM> 503150000 504 505> <FP:MACCS> 50623 41 54 66 74 79 82 90 91 92 95 100 106 109 110 111 112 117 123 126 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165 507 508$$$$ 509Tri_02 510 MOE2005 2D 511 512 73 76 0 0 1 0 0 0 0 0999 V2000 513 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 514 1.0350 -0.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 515 0.0110 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 516 1.0540 2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 517 -1.2830 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 518 -1.2750 3.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 519 -2.5870 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 520 -3.6220 2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 521 -2.5980 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 522 -3.9020 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 523 -3.1380 -1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 524 -4.6800 -1.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 525 -5.1960 0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 526 -1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 527 -1.3130 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 528 -6.5000 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 529 -7.7940 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 530 -8.8380 -0.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 531 -7.7840 1.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 532 -8.8230 0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 533 -9.0770 2.3140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 534 -8.0380 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 535 -10.3820 1.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 536 -9.0670 3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 537 -7.8860 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 538 -8.6480 4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 539 -10.3600 4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 540 -10.7790 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 541 -11.5410 4.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 542 -10.3500 6.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 543 -9.1700 5.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 544 -9.9310 7.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 545 -11.6440 6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 546 -11.0360 7.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 547 -12.6780 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 548 -12.2510 5.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 549 -6.5110 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 550 -6.4790 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 551 -6.4690 3.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 552 -7.5040 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 553 -5.1640 4.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 554 -4.7620 3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 555 -3.9810 4.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 556 -5.1540 6.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 557 -5.1430 7.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 558 -5.1860 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 559 -11.6750 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 560 -12.9800 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 561 -13.3820 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 562 -14.1630 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 563 -12.9900 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 564 -11.6650 3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 565 -11.6960 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 566 -10.6530 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 567 -11.7070 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 568 -10.6720 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 569 -13.0110 -2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 570 -13.0200 -4.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 571 -14.3050 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 572 -14.2940 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 573 -15.6090 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 574 -15.6200 -4.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 575 -16.9030 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 576 -16.8920 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 577 -15.5880 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 578 -18.2070 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 579 -18.2160 -4.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 580 -19.5010 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 581 -20.5440 -2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 582 -19.4900 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 583 -20.5250 -0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 584 -18.1860 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 585 -18.1780 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 586 1 14 2 0 0 0 0 587 1 3 1 0 0 0 0 588 1 2 1 0 0 0 0 589 3 4 1 0 0 0 0 590 3 5 2 0 0 0 0 591 5 7 1 0 0 0 0 592 5 6 1 0 0 0 0 593 7 9 2 0 0 0 0 594 7 8 1 0 0 0 0 595 9 14 1 0 0 0 0 596 9 10 1 0 0 0 0 597 10 12 1 0 0 0 0 598 10 11 1 0 0 0 0 599 10 13 1 0 0 0 0 600 13 16 1 0 0 0 0 601 14 15 1 0 0 0 0 602 16 17 1 0 0 0 0 603 16 37 2 0 0 0 0 604 17 18 1 0 0 0 0 605 17 19 1 0 0 0 0 606 19 21 1 0 0 0 0 607 19 20 1 0 0 0 0 608 19 38 1 0 0 0 0 609 21 23 1 0 0 0 0 610 21 22 1 0 0 0 0 611 21 24 1 0 0 0 0 612 23 47 1 0 0 0 0 613 24 26 1 0 0 0 0 614 24 25 1 0 0 0 0 615 24 27 1 0 0 0 0 616 27 29 1 0 0 0 0 617 27 28 1 0 0 0 0 618 27 30 1 0 0 0 0 619 30 32 1 0 0 0 0 620 30 31 1 0 0 0 0 621 30 33 1 0 0 0 0 622 33 35 1 0 0 0 0 623 33 34 1 0 0 0 0 624 33 36 1 0 0 0 0 625 38 39 1 0 0 0 0 626 38 46 2 0 0 0 0 627 39 40 1 0 0 0 0 628 39 41 1 0 0 0 0 629 41 43 1 0 0 0 0 630 41 42 1 0 0 0 0 631 41 44 1 0 0 0 0 632 44 45 3 0 0 0 0 633 47 48 1 0 0 0 0 634 47 52 2 0 0 0 0 635 48 50 1 0 0 0 0 636 48 49 1 0 0 0 0 637 48 51 1 0 0 0 0 638 51 53 1 0 0 0 0 639 51 60 2 0 0 0 0 640 53 54 1 0 0 0 0 641 53 55 2 0 0 0 0 642 55 56 1 0 0 0 0 643 55 57 1 0 0 0 0 644 57 58 1 0 0 0 0 645 57 59 2 0 0 0 0 646 59 61 1 0 0 0 0 647 59 60 1 0 0 0 0 648 60 65 1 0 0 0 0 649 61 62 2 0 0 0 0 650 61 63 1 0 0 0 0 651 63 64 1 0 0 0 0 652 63 66 2 0 0 0 0 653 64 65 1 0 0 0 0 654 64 72 2 0 0 0 0 655 66 67 1 0 0 0 0 656 66 68 1 0 0 0 0 657 68 70 2 0 0 0 0 658 68 69 1 0 0 0 0 659 70 72 1 0 0 0 0 660 70 71 1 0 0 0 0 661 72 73 1 0 0 0 0 662M END 663> <ID> 664Tri_02 665 666> <Cathepsin L nM> 66737000 668 669> <Cathepsin B nM> 670150000 671 672> <FP:MACCS> 67323 41 54 57 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 114 115 116 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 147 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 674 675$$$$ 676Men_12 677 MOE2005 2D 678 679 67 68 0 0 1 0 0 0 0 0999 V2000 680 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 681 -0.5960 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 682 1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 683 2.1040 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 684 2.2450 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 685 3.4450 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 686 1.4890 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 687 2.0850 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 688 -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 689 -0.7660 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 690 -2.2660 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 691 0.3600 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 692 -0.9790 -5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 693 -0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 694 -1.9550 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 695 -3.0220 -5.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 696 -4.5220 -5.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 697 -5.2770 -6.4730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 698 -4.5320 -7.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 699 -5.2880 -9.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 700 -6.7880 -9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 701 -6.7830 -7.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 702 -7.9880 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 703 -6.7930 -10.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 704 -4.5430 -10.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 705 -5.5850 -10.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 706 -3.9470 -11.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 707 -3.5010 -9.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 708 -4.0880 -9.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 709 -3.6100 -7.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 710 -3.6160 -8.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 711 -5.8770 -5.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 712 -5.1170 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 713 -2.2770 -6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 714 -6.7770 -6.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 715 -7.5320 -7.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 716 -9.0320 -7.7570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 717 -10.2320 -7.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 718 -9.7770 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 719 -11.2770 -6.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 720 -12.0210 -5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 721 -11.0730 -7.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 722 -12.4060 -6.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 723 -8.6480 -6.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 724 -9.9800 -5.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 725 -7.2340 -8.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 726 -7.5220 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 727 -9.7880 -9.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 728 -9.0430 -10.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 729 -9.7980 -11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 730 -9.0540 -12.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 731 -10.0950 -13.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 732 -8.4580 -13.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 733 -8.0120 -12.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 734 -8.1200 -9.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 735 -8.1270 -11.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 736 -11.2880 -9.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 737 -13.5210 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 738 -14.1260 -6.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 739 -14.2660 -3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 740 -15.4660 -3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 741 -13.5110 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 742 -14.1060 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 743 -12.0110 -2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 744 -11.4060 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 745 -11.2660 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 746 -10.0660 -3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 747 1 14 2 0 0 0 0 748 1 3 1 0 0 0 0 749 1 2 1 0 0 0 0 750 3 4 1 0 0 0 0 751 3 5 2 0 0 0 0 752 5 7 1 0 0 0 0 753 5 6 1 0 0 0 0 754 7 9 2 0 0 0 0 755 7 8 1 0 0 0 0 756 9 14 1 0 0 0 0 757 9 10 1 0 0 0 0 758 10 12 1 0 0 0 0 759 10 11 1 0 0 0 0 760 10 13 1 0 0 0 0 761 11 16 1 0 0 0 0 762 14 15 1 0 0 0 0 763 16 17 1 0 0 0 0 764 16 34 2 0 0 0 0 765 17 18 1 0 0 0 0 766 17 33 1 0 0 0 0 767 18 32 1 0 0 0 0 768 18 19 1 0 0 0 0 769 18 35 1 0 0 0 0 770 19 30 1 0 0 0 0 771 19 20 1 0 0 0 0 772 19 31 1 0 0 0 0 773 20 25 1 0 0 0 0 774 20 21 1 0 0 0 0 775 20 29 1 0 0 0 0 776 21 23 1 0 0 0 0 777 21 22 1 0 0 0 0 778 21 24 1 0 0 0 0 779 25 27 1 0 0 0 0 780 25 26 1 0 0 0 0 781 25 28 1 0 0 0 0 782 35 36 1 0 0 0 0 783 35 47 2 0 0 0 0 784 36 37 1 0 0 0 0 785 36 46 1 0 0 0 0 786 37 39 1 0 0 0 0 787 37 38 1 0 0 0 0 788 37 48 1 0 0 0 0 789 39 44 1 0 0 0 0 790 39 40 1 0 0 0 0 791 39 45 1 0 0 0 0 792 40 42 1 0 0 0 0 793 40 41 1 0 0 0 0 794 40 43 1 0 0 0 0 795 41 58 1 0 0 0 0 796 41 66 2 0 0 0 0 797 48 49 1 0 0 0 0 798 48 57 2 0 0 0 0 799 49 55 1 0 0 0 0 800 49 50 1 0 0 0 0 801 49 56 1 0 0 0 0 802 50 51 1 0 0 0 0 803 51 53 1 0 0 0 0 804 51 52 1 0 0 0 0 805 51 54 1 0 0 0 0 806 58 59 1 0 0 0 0 807 58 60 2 0 0 0 0 808 60 61 1 0 0 0 0 809 60 62 1 0 0 0 0 810 62 63 1 0 0 0 0 811 62 64 2 0 0 0 0 812 64 65 1 0 0 0 0 813 64 66 1 0 0 0 0 814 66 67 1 0 0 0 0 815M END 816> <ID> 817Men_12 818 819> <Cathepsin L nM> 82022300 821 822> <Cathepsin B nM> 823150000 824 825> <FP:MACCS> 82623 54 72 74 79 86 90 92 93 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 827 828$$$$ 829Tri_07 830 MOE2005 2D 831 832 73 76 0 0 1 0 0 0 0 0999 V2000 833 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 834 -0.5970 1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 835 1.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 836 2.1030 1.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 837 2.2460 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 838 3.4460 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 839 1.4920 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 840 2.0880 -3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 841 -0.0080 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 842 -0.7620 -3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 843 0.3640 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 844 -0.9740 -5.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 845 -2.2620 -3.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 846 -0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 847 -1.9540 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 848 -3.0160 -5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 849 -4.5160 -5.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 850 -4.8150 -4.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 851 -5.2700 -6.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 852 -5.8700 -7.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 853 -6.7700 -6.4740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 854 -7.9700 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 855 -7.5240 -7.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 856 -7.5160 -5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 857 -7.9770 -5.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 858 -8.4330 -4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 859 -6.7620 -3.8760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 860 -5.9140 -3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 861 -7.5080 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 862 -8.8100 -3.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 863 -8.2540 -1.2730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 864 -6.2070 -1.8280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 865 -5.2620 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 866 -5.2660 -5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 867 -4.0620 -3.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 868 -5.2580 -2.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 869 -2.2700 -6.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 870 -4.5240 -7.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 871 -3.0240 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 872 -2.7230 -7.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 873 -2.2790 -9.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 874 -3.4080 -9.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 875 -2.0740 -10.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 876 -0.7790 -9.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 877 0.7210 -9.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 878 -5.2790 -9.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 879 -9.0240 -7.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 880 -9.7700 -6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 881 -9.2060 -6.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 882 -9.9750 -5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 883 -11.2700 -6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 884 -9.7790 -9.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 885 -12.0160 -5.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 886 -11.4130 -4.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 887 -13.5160 -5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 888 -14.1130 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 889 -14.2700 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 890 -15.4700 -6.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 891 -13.5240 -7.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 892 -12.0240 -7.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 893 -14.2790 -9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 894 -15.7780 -9.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 895 -13.5330 -10.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 896 -12.0330 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 897 -11.2790 -9.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 898 -14.2870 -11.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 899 -15.4870 -11.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 900 -13.5410 -12.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 901 -14.1440 -13.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 902 -12.0410 -12.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 903 -11.4440 -13.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 904 -11.2870 -11.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 905 -10.0870 -11.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 906 1 14 2 0 0 0 0 907 1 3 1 0 0 0 0 908 1 2 1 0 0 0 0 909 3 4 1 0 0 0 0 910 3 5 2 0 0 0 0 911 5 7 1 0 0 0 0 912 5 6 1 0 0 0 0 913 7 9 2 0 0 0 0 914 7 8 1 0 0 0 0 915 9 14 1 0 0 0 0 916 9 10 1 0 0 0 0 917 10 12 1 0 0 0 0 918 10 11 1 0 0 0 0 919 10 13 1 0 0 0 0 920 13 16 1 0 0 0 0 921 14 15 1 0 0 0 0 922 16 17 1 0 0 0 0 923 16 37 2 0 0 0 0 924 17 18 1 0 0 0 0 925 17 19 1 0 0 0 0 926 19 21 1 0 0 0 0 927 19 20 1 0 0 0 0 928 19 38 1 0 0 0 0 929 21 23 1 0 0 0 0 930 21 22 1 0 0 0 0 931 21 24 1 0 0 0 0 932 23 47 1 0 0 0 0 933 24 26 1 0 0 0 0 934 24 25 1 0 0 0 0 935 24 27 1 0 0 0 0 936 27 29 1 0 0 0 0 937 27 28 1 0 0 0 0 938 27 33 1 0 0 0 0 939 29 31 1 0 0 0 0 940 29 30 1 0 0 0 0 941 29 32 1 0 0 0 0 942 33 35 1 0 0 0 0 943 33 34 1 0 0 0 0 944 33 36 1 0 0 0 0 945 38 39 1 0 0 0 0 946 38 46 2 0 0 0 0 947 39 40 1 0 0 0 0 948 39 41 1 0 0 0 0 949 41 43 1 0 0 0 0 950 41 42 1 0 0 0 0 951 41 44 1 0 0 0 0 952 44 45 3 0 0 0 0 953 47 48 1 0 0 0 0 954 47 52 2 0 0 0 0 955 48 50 1 0 0 0 0 956 48 49 1 0 0 0 0 957 48 51 1 0 0 0 0 958 51 53 1 0 0 0 0 959 51 60 2 0 0 0 0 960 53 54 1 0 0 0 0 961 53 55 2 0 0 0 0 962 55 56 1 0 0 0 0 963 55 57 1 0 0 0 0 964 57 58 1 0 0 0 0 965 57 59 2 0 0 0 0 966 59 61 1 0 0 0 0 967 59 60 1 0 0 0 0 968 60 65 1 0 0 0 0 969 61 62 2 0 0 0 0 970 61 63 1 0 0 0 0 971 63 64 1 0 0 0 0 972 63 66 2 0 0 0 0 973 64 65 1 0 0 0 0 974 64 72 2 0 0 0 0 975 66 67 1 0 0 0 0 976 66 68 1 0 0 0 0 977 68 70 2 0 0 0 0 978 68 69 1 0 0 0 0 979 70 72 1 0 0 0 0 980 70 71 1 0 0 0 0 981 72 73 1 0 0 0 0 982M END 983> <ID> 984Tri_07 985 986> <Cathepsin L nM> 98722000 988 989> <Cathepsin B nM> 990150000 991 992> <FP:MACCS> 99323 41 42 54 57 79 82 89 90 91 92 95 97 98 100 105 106 107 109 110 111 112 113 115 117 123 125 126 128 131 132 134 136 137 138 140 142 143 144 145 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 994 995$$$$ 996Men_13 997 MOE2005 2D 998 999 70 71 0 0 1 0 0 0 0 0999 V2000 1000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1001 -1.0400 -0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1002 0.0020 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1003 -1.0370 2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1004 1.3020 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1005 1.3030 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1006 2.6000 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1007 3.6400 2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1008 2.5980 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1009 3.8960 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1010 5.1960 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1011 3.1240 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1012 4.6660 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1013 1.2980 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1014 1.2970 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1015 6.4940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1016 7.7940 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1017 9.0920 -0.7610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1018 9.0910 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1019 10.3890 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1020 10.3870 -4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1021 9.1870 -4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1022 10.3860 -5.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1023 11.5870 -4.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1024 11.6890 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1025 12.2880 -3.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1026 12.7290 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1027 11.0900 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1028 11.4280 -3.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1029 7.9090 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1030 8.6790 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1031 9.0920 0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1032 7.7960 1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1033 6.4920 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1034 10.3920 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1035 10.3940 1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1036 11.6940 2.2360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1037 10.6550 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1038 12.9920 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1039 14.2920 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1040 15.5900 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1041 13.5220 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1042 15.0640 3.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1043 12.2200 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1044 13.7620 0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1045 9.3560 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1046 11.6900 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1047 11.6960 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1048 10.3980 4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1049 10.3990 5.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1050 9.9860 3.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1051 9.2160 4.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1052 12.9960 4.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1053 16.8900 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1054 16.8920 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1055 18.1880 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1056 19.2280 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1057 18.1860 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1058 19.2250 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1059 16.8870 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1060 16.8850 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1061 15.5880 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1062 14.5480 -0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1063 9.1010 6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1064 9.1030 8.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1065 10.3030 8.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1066 9.1040 9.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1067 7.9030 8.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1068 8.6890 5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1069 7.9200 6.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1070 1 14 2 0 0 0 0 1071 1 3 1 0 0 0 0 1072 1 2 1 0 0 0 0 1073 3 4 1 0 0 0 0 1074 3 5 2 0 0 0 0 1075 5 7 1 0 0 0 0 1076 5 6 1 0 0 0 0 1077 7 9 2 0 0 0 0 1078 7 8 1 0 0 0 0 1079 9 14 1 0 0 0 0 1080 9 10 1 0 0 0 0 1081 10 12 1 0 0 0 0 1082 10 11 1 0 0 0 0 1083 10 13 1 0 0 0 0 1084 11 16 1 0 0 0 0 1085 14 15 1 0 0 0 0 1086 16 17 1 0 0 0 0 1087 16 34 2 0 0 0 0 1088 17 18 1 0 0 0 0 1089 17 33 1 0 0 0 0 1090 18 32 1 0 0 0 0 1091 18 19 1 0 0 0 0 1092 18 35 1 0 0 0 0 1093 19 30 1 0 0 0 0 1094 19 20 1 0 0 0 0 1095 19 31 1 0 0 0 0 1096 20 25 1 0 0 0 0 1097 20 21 1 0 0 0 0 1098 20 29 1 0 0 0 0 1099 21 23 1 0 0 0 0 1100 21 22 1 0 0 0 0 1101 21 24 1 0 0 0 0 1102 25 27 1 0 0 0 0 1103 25 26 1 0 0 0 0 1104 25 28 1 0 0 0 0 1105 35 36 1 0 0 0 0 1106 35 47 2 0 0 0 0 1107 36 37 1 0 0 0 0 1108 36 46 1 0 0 0 0 1109 37 39 1 0 0 0 0 1110 37 38 1 0 0 0 0 1111 37 48 1 0 0 0 0 1112 39 44 1 0 0 0 0 1113 39 40 1 0 0 0 0 1114 39 45 1 0 0 0 0 1115 40 42 1 0 0 0 0 1116 40 41 1 0 0 0 0 1117 40 43 1 0 0 0 0 1118 41 54 1 0 0 0 0 1119 41 62 2 0 0 0 0 1120 48 49 1 0 0 0 0 1121 48 53 2 0 0 0 0 1122 49 51 1 0 0 0 0 1123 49 50 1 0 0 0 0 1124 49 52 1 0 0 0 0 1125 50 64 1 0 0 0 0 1126 54 55 1 0 0 0 0 1127 54 56 2 0 0 0 0 1128 56 57 1 0 0 0 0 1129 56 58 1 0 0 0 0 1130 58 59 1 0 0 0 0 1131 58 60 2 0 0 0 0 1132 60 61 1 0 0 0 0 1133 60 62 1 0 0 0 0 1134 62 63 1 0 0 0 0 1135 64 69 1 0 0 0 0 1136 64 65 1 0 0 0 0 1137 64 70 1 0 0 0 0 1138 65 67 1 0 0 0 0 1139 65 66 1 0 0 0 0 1140 65 68 1 0 0 0 0 1141M END 1142> <ID> 1143Men_13 1144 1145> <Cathepsin L nM> 114616700 1147 1148> <Cathepsin B nM> 1149150000 1150 1151> <FP:MACCS> 115223 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 1154$$$$ 1155Tri_04 1156 MOE2005 2D 1157 1158 38 38 0 0 1 0 0 0 0 0999 V2000 1159 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1160 -0.6040 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1161 1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1162 2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1163 2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1164 3.4560 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1165 1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1166 2.1160 -3.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1167 0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1168 -0.7330 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1169 0.3960 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1170 -0.9360 -5.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1171 -2.2330 -3.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1172 -0.7440 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1173 -1.9440 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1174 -2.9780 -5.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1175 -4.4780 -5.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1176 -5.0820 -4.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1177 -5.2220 -6.5180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1178 -5.8220 -5.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1179 -4.4660 -7.8140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1180 -5.2110 -9.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1181 -6.2520 -8.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1182 -5.8060 -10.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1183 -4.1690 -9.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1184 -3.8660 -8.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1185 -2.9660 -7.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1186 -2.3620 -8.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1187 -2.2220 -6.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1188 -6.7220 -6.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1189 -7.4780 -5.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1190 -6.8820 -4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1191 -8.9780 -5.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1192 -8.7640 -6.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1193 -10.1030 -5.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1194 -9.7330 -3.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1195 -10.4890 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1196 -7.4660 -7.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1197 1 14 2 0 0 0 0 1198 1 3 1 0 0 0 0 1199 1 2 1 0 0 0 0 1200 3 4 1 0 0 0 0 1201 3 5 2 0 0 0 0 1202 5 7 1 0 0 0 0 1203 5 6 1 0 0 0 0 1204 7 9 2 0 0 0 0 1205 7 8 1 0 0 0 0 1206 9 14 1 0 0 0 0 1207 9 10 1 0 0 0 0 1208 10 12 1 0 0 0 0 1209 10 11 1 0 0 0 0 1210 10 13 1 0 0 0 0 1211 13 16 1 0 0 0 0 1212 14 15 1 0 0 0 0 1213 16 17 1 0 0 0 0 1214 16 29 2 0 0 0 0 1215 17 18 1 0 0 0 0 1216 17 19 1 0 0 0 0 1217 19 21 1 0 0 0 0 1218 19 20 1 0 0 0 0 1219 19 30 1 0 0 0 0 1220 21 26 1 0 0 0 0 1221 21 22 1 0 0 0 0 1222 21 27 1 0 0 0 0 1223 22 24 1 0 0 0 0 1224 22 23 1 0 0 0 0 1225 22 25 1 0 0 0 0 1226 27 28 1 0 0 0 0 1227 30 31 1 0 0 0 0 1228 30 38 2 0 0 0 0 1229 31 32 1 0 0 0 0 1230 31 33 1 0 0 0 0 1231 33 35 1 0 0 0 0 1232 33 34 1 0 0 0 0 1233 33 36 1 0 0 0 0 1234 36 37 3 0 0 0 0 1235M END 1236> <ID> 1237Tri_04 1238 1239> <Cathepsin L nM> 124014000 1241 1242> <Cathepsin B nM> 1243150000 1244 1245> <FP:MACCS> 124623 41 53 54 79 82 89 90 91 92 95 97 100 106 109 110 111 117 123 126 131 136 138 139 140 142 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 1247 1248$$$$ 1249Ryd_16 1250 MOE2005 2D 1251 1252 31 31 0 0 1 0 0 0 0 0999 V2000 1253 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1254 0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1255 2.9680 2.7800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1256 3.2680 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1257 4.4120 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1258 3.7470 5.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1259 4.1280 3.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1260 1.4780 2.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1261 0.8560 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1262 1.9620 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1263 2.6600 5.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1264 1.0640 5.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1265 -0.1780 3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1266 0.1430 4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1267 3.9820 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1268 3.5300 0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1269 6.4590 0.8920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1270 6.0080 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1271 4.8630 -0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1272 5.6460 -1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1273 7.1520 -0.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1274 7.3080 0.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1275 5.4460 1.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1276 5.8070 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1277 7.9240 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1278 8.9370 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1279 10.4010 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1280 10.6610 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1281 11.5730 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1282 10.1420 1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1283 8.3750 2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1284 1 2 3 0 0 0 0 1285 2 8 1 0 0 0 0 1286 3 8 1 0 0 0 0 1287 3 15 1 0 0 0 0 1288 3 7 1 0 0 0 0 1289 3 4 1 0 0 0 0 1290 4 6 1 0 0 0 0 1291 4 5 1 0 0 0 0 1292 4 10 1 0 0 0 0 1293 8 9 1 0 0 0 0 1294 9 13 1 0 0 0 0 1295 9 14 1 0 0 0 0 1296 9 10 1 0 0 0 0 1297 10 11 1 0 0 0 0 1298 10 12 1 0 0 0 0 1299 15 16 2 0 0 0 0 1300 15 23 1 0 0 0 0 1301 17 23 1 0 0 0 0 1302 17 25 1 0 0 0 0 1303 17 22 1 0 0 0 0 1304 17 18 1 0 0 0 0 1305 18 20 1 0 0 0 0 1306 18 19 1 0 0 0 0 1307 18 21 1 0 0 0 0 1308 23 24 1 0 0 0 0 1309 25 26 1 0 0 0 0 1310 25 31 2 0 0 0 0 1311 26 27 1 0 0 0 0 1312 27 29 1 0 0 0 0 1313 27 28 1 0 0 0 0 1314 27 30 1 0 0 0 0 1315M END 1316> <ID> 1317Ryd_16 1318 1319> <Cathepsin L nM> 1320410 1321 1322> <Cathepsin B nM> 1323150000 1324 1325> <FP:MACCS> 132641 75 77 79 83 85 90 91 92 93 95 96 100 110 111 117 121 122 123 126 128 129 136 137 142 146 147 148 149 150 151 153 154 156 157 158 159 160 161 164 165 1327 1328$$$$ 1329Tri_01 1330 MOE2005 2D 1331 1332 73 76 0 0 1 0 0 0 0 0999 V2000 1333 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1334 0.6020 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1335 0.7480 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1336 1.9480 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1337 -0.0050 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1338 0.5930 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1339 -1.5050 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1340 -2.1070 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1341 -2.2520 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1342 -3.7520 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1343 -3.5460 -2.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1344 -4.8810 -1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1345 -4.5000 0.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1346 -1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1347 -2.0980 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1348 -6.0000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1349 -6.7480 1.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1350 -6.4460 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1351 -8.2480 1.3150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1352 -9.4480 1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1353 -8.9950 2.6150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1354 -9.5950 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1355 -10.4950 2.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1356 -8.2420 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1357 -9.3690 4.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1358 -8.0320 5.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1359 -6.7420 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1360 -5.9900 5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1361 -4.9520 4.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1362 -5.3880 6.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1363 -7.0280 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1364 -5.5420 3.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1365 -5.9950 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1366 -7.0350 2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1367 -5.3970 1.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1368 -4.9550 3.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1369 -6.7520 -1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1370 -9.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1371 -8.2520 -1.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1372 -7.6520 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1373 -9.0050 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1374 -9.9230 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1375 -9.9260 -3.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1376 -8.2580 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1377 -7.5100 -5.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1378 -10.5000 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1379 -11.2420 3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1380 -12.7420 3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1381 -12.5360 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1382 -13.8710 3.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1383 -13.4900 5.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1384 -10.4900 5.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1385 -12.7380 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1386 -11.5380 6.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1387 -13.4850 7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1388 -12.8830 8.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1389 -14.9850 7.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1390 -15.5830 8.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1391 -15.7380 6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1392 -14.9900 5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1393 -17.2380 6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1394 -17.9850 7.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1395 -17.9900 5.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1396 -17.2420 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1397 -15.7420 3.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1398 -19.4900 5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1399 -20.0880 6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1400 -20.2420 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1401 -21.4420 3.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1402 -19.4950 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1403 -20.0970 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1404 -17.9950 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1405 -17.3970 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1406 1 14 2 0 0 0 0 1407 1 3 1 0 0 0 0 1408 1 2 1 0 0 0 0 1409 3 4 1 0 0 0 0 1410 3 5 2 0 0 0 0 1411 5 7 1 0 0 0 0 1412 5 6 1 0 0 0 0 1413 7 9 2 0 0 0 0 1414 7 8 1 0 0 0 0 1415 9 14 1 0 0 0 0 1416 9 10 1 0 0 0 0 1417 10 12 1 0 0 0 0 1418 10 11 1 0 0 0 0 1419 10 13 1 0 0 0 0 1420 13 16 1 0 0 0 0 1421 14 15 1 0 0 0 0 1422 16 17 1 0 0 0 0 1423 16 37 2 0 0 0 0 1424 17 18 1 0 0 0 0 1425 17 19 1 0 0 0 0 1426 19 21 1 0 0 0 0 1427 19 20 1 0 0 0 0 1428 19 38 1 0 0 0 0 1429 21 23 1 0 0 0 0 1430 21 22 1 0 0 0 0 1431 21 24 1 0 0 0 0 1432 23 47 1 0 0 0 0 1433 24 26 1 0 0 0 0 1434 24 25 1 0 0 0 0 1435 24 27 1 0 0 0 0 1436 27 32 1 0 0 0 0 1437 27 28 1 0 0 0 0 1438 27 33 1 0 0 0 0 1439 28 30 1 0 0 0 0 1440 28 29 1 0 0 0 0 1441 28 31 1 0 0 0 0 1442 33 35 1 0 0 0 0 1443 33 34 1 0 0 0 0 1444 33 36 1 0 0 0 0 1445 38 39 1 0 0 0 0 1446 38 46 2 0 0 0 0 1447 39 40 1 0 0 0 0 1448 39 41 1 0 0 0 0 1449 41 43 1 0 0 0 0 1450 41 42 1 0 0 0 0 1451 41 44 1 0 0 0 0 1452 44 45 3 0 0 0 0 1453 47 48 1 0 0 0 0 1454 47 52 2 0 0 0 0 1455 48 50 1 0 0 0 0 1456 48 49 1 0 0 0 0 1457 48 51 1 0 0 0 0 1458 51 53 1 0 0 0 0 1459 51 60 2 0 0 0 0 1460 53 54 1 0 0 0 0 1461 53 55 2 0 0 0 0 1462 55 56 1 0 0 0 0 1463 55 57 1 0 0 0 0 1464 57 58 1 0 0 0 0 1465 57 59 2 0 0 0 0 1466 59 61 1 0 0 0 0 1467 59 60 1 0 0 0 0 1468 60 65 1 0 0 0 0 1469 61 62 2 0 0 0 0 1470 61 63 1 0 0 0 0 1471 63 64 1 0 0 0 0 1472 63 66 2 0 0 0 0 1473 64 65 1 0 0 0 0 1474 64 72 2 0 0 0 0 1475 66 67 1 0 0 0 0 1476 66 68 1 0 0 0 0 1477 68 70 2 0 0 0 0 1478 68 69 1 0 0 0 0 1479 70 72 1 0 0 0 0 1480 70 71 1 0 0 0 0 1481 72 73 1 0 0 0 0 1482M END 1483> <ID> 1484Tri_01 1485 1486> <Cathepsin L nM> 14872790 1488 1489> <Cathepsin B nM> 1490123000 1491 1492> <FP:MACCS> 149323 41 54 57 74 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 115 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 1494 1495$$$$ 1496Oue12c 1497 MOE2005 2D 1498 1499 40 41 0 0 1 0 0 0 0 0999 V2000 1500 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1501 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1502 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1503 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1504 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1505 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1506 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1507 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1508 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1509 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1510 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1511 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1512 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1513 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1514 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1515 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1516 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1517 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1518 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1519 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1520 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1521 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1522 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1523 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1524 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1525 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1526 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1527 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1528 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1529 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1530 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1531 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1532 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1533 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1534 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1535 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1536 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1537 14.2520 -1.2730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1538 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1539 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1540 1 2 3 0 0 0 0 1541 2 3 1 0 0 0 0 1542 3 5 1 0 0 0 0 1543 3 4 1 0 0 0 0 1544 3 6 1 0 0 0 0 1545 6 7 1 0 0 0 0 1546 6 8 1 0 0 0 0 1547 8 9 1 0 0 0 0 1548 8 11 2 0 0 0 0 1549 9 12 1 0 0 0 0 1550 9 10 1 0 0 0 0 1551 9 28 1 0 0 0 0 1552 12 18 1 0 0 0 0 1553 12 13 1 0 0 0 0 1554 12 19 1 0 0 0 0 1555 13 15 1 0 0 0 0 1556 13 14 1 0 0 0 0 1557 13 16 1 0 0 0 0 1558 16 17 1 0 0 0 0 1559 17 31 1 0 0 0 0 1560 17 39 2 0 0 0 0 1561 19 21 1 0 0 0 0 1562 19 20 1 0 0 0 0 1563 19 22 1 0 0 0 0 1564 22 24 1 0 0 0 0 1565 22 23 1 0 0 0 0 1566 22 25 1 0 0 0 0 1567 25 27 1 0 0 0 0 1568 25 26 1 0 0 0 0 1569 25 28 1 0 0 0 0 1570 28 29 1 0 0 0 0 1571 28 30 1 0 0 0 0 1572 31 32 1 0 0 0 0 1573 31 33 2 0 0 0 0 1574 33 34 1 0 0 0 0 1575 33 35 1 0 0 0 0 1576 35 36 1 0 0 0 0 1577 35 37 2 0 0 0 0 1578 37 38 1 0 0 0 0 1579 37 39 1 0 0 0 0 1580 39 40 1 0 0 0 0 1581M END 1582> <ID> 1583Oue12c 1584 1585> <Cathepsin L nM> 15863600 1587 1588> <Cathepsin B nM> 1589102000 1590 1591> <FP:MACCS> 159241 59 64 79 81 82 87 88 90 91 92 100 103 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165 1593 1594$$$$ 1595Oue12f 1596 MOE2005 2D 1597 1598 44 45 0 0 1 0 0 0 0 0999 V2000 1599 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1600 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1601 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1602 2.7920 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1603 4.1280 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1604 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1605 3.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1606 5.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1607 6.0000 2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1608 4.8000 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1609 6.0000 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1610 7.5000 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1611 8.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1612 7.1220 0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1613 8.4580 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1614 9.7500 1.2980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1615 10.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1616 8.7000 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1617 8.2500 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1618 9.1700 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1619 9.1700 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1620 7.5000 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1621 8.6280 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1622 7.2920 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1623 6.0000 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1624 6.2090 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1625 4.8730 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1626 5.2500 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1627 4.3310 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1628 4.3310 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1629 9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1630 8.5500 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1631 10.5000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1632 9.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1633 12.0000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1634 12.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1635 12.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1636 14.2500 -1.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1637 15.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1638 13.9600 -3.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1639 15.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1640 16.0390 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1641 12.0000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1642 12.6000 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1643 1 2 3 0 0 0 0 1644 2 3 1 0 0 0 0 1645 3 5 1 0 0 0 0 1646 3 4 1 0 0 0 0 1647 3 6 1 0 0 0 0 1648 6 7 1 0 0 0 0 1649 6 8 1 0 0 0 0 1650 8 9 1 0 0 0 0 1651 8 11 2 0 0 0 0 1652 9 12 1 0 0 0 0 1653 9 10 1 0 0 0 0 1654 9 28 1 0 0 0 0 1655 12 18 1 0 0 0 0 1656 12 13 1 0 0 0 0 1657 12 19 1 0 0 0 0 1658 13 15 1 0 0 0 0 1659 13 14 1 0 0 0 0 1660 13 16 1 0 0 0 0 1661 16 17 1 0 0 0 0 1662 17 31 1 0 0 0 0 1663 17 43 2 0 0 0 0 1664 19 21 1 0 0 0 0 1665 19 20 1 0 0 0 0 1666 19 22 1 0 0 0 0 1667 22 24 1 0 0 0 0 1668 22 23 1 0 0 0 0 1669 22 25 1 0 0 0 0 1670 25 27 1 0 0 0 0 1671 25 26 1 0 0 0 0 1672 25 28 1 0 0 0 0 1673 28 29 1 0 0 0 0 1674 28 30 1 0 0 0 0 1675 31 32 1 0 0 0 0 1676 31 33 2 0 0 0 0 1677 33 34 1 0 0 0 0 1678 33 35 1 0 0 0 0 1679 35 36 1 0 0 0 0 1680 35 37 2 0 0 0 0 1681 37 38 1 0 0 0 0 1682 37 43 1 0 0 0 0 1683 38 39 1 0 0 0 0 1684 39 41 1 0 0 0 0 1685 39 40 1 0 0 0 0 1686 39 42 1 0 0 0 0 1687 43 44 1 0 0 0 0 1688M END 1689> <ID> 1690Oue12f 1691 1692> <Cathepsin L nM> 16939240 1694 1695> <Cathepsin B nM> 1696100800 1697 1698> <FP:MACCS> 169941 59 64 79 81 82 88 90 91 92 93 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165 1700 1701$$$$ 1702Oue12j 1703 MOE2005 2D 1704 1705 42 43 0 0 1 0 0 0 0 0999 V2000 1706 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1707 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1708 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1709 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1710 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1711 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1712 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1713 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1714 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1715 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1716 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1717 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1718 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1719 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1720 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1721 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1722 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1723 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1724 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1725 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1726 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1727 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1728 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1729 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1730 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1731 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1732 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1733 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1734 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1735 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1736 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1737 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1738 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1739 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1740 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1741 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1742 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1743 14.2520 -1.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1744 14.8540 -2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1745 14.8500 -0.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1746 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1747 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1748 1 2 3 0 0 0 0 1749 2 3 1 0 0 0 0 1750 3 5 1 0 0 0 0 1751 3 4 1 0 0 0 0 1752 3 6 1 0 0 0 0 1753 6 7 1 0 0 0 0 1754 6 8 1 0 0 0 0 1755 8 9 1 0 0 0 0 1756 8 11 2 0 0 0 0 1757 9 12 1 0 0 0 0 1758 9 10 1 0 0 0 0 1759 9 28 1 0 0 0 0 1760 12 18 1 0 0 0 0 1761 12 13 1 0 0 0 0 1762 12 19 1 0 0 0 0 1763 13 15 1 0 0 0 0 1764 13 14 1 0 0 0 0 1765 13 16 1 0 0 0 0 1766 16 17 1 0 0 0 0 1767 17 31 1 0 0 0 0 1768 17 41 2 0 0 0 0 1769 19 21 1 0 0 0 0 1770 19 20 1 0 0 0 0 1771 19 22 1 0 0 0 0 1772 22 24 1 0 0 0 0 1773 22 23 1 0 0 0 0 1774 22 25 1 0 0 0 0 1775 25 27 1 0 0 0 0 1776 25 26 1 0 0 0 0 1777 25 28 1 0 0 0 0 1778 28 29 1 0 0 0 0 1779 28 30 1 0 0 0 0 1780 31 32 1 0 0 0 0 1781 31 33 2 0 0 0 0 1782 33 34 1 0 0 0 0 1783 33 35 1 0 0 0 0 1784 35 36 1 0 0 0 0 1785 35 37 2 0 0 0 0 1786 37 38 1 0 0 0 0 1787 37 41 1 0 0 0 0 1788 38 39 1 0 0 0 0 1789 38 40 1 0 0 0 0 1790 41 42 1 0 0 0 0 1791M END 1792> <ID> 1793Oue12j 1794 1795> <Cathepsin L nM> 179635000 1797 1798> <Cathepsin B nM> 179999000 1800 1801> <FP:MACCS> 180241 59 64 79 81 82 84 88 90 91 92 100 110 111 117 118 128 129 131 133 135 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165 1803 1804$$$$ 1805Oue12e 1806 MOE2005 2D 1807 1808 40 41 0 0 1 0 0 0 0 0999 V2000 1809 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1810 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1811 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1812 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1813 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1814 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1815 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1816 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1817 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1818 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1819 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1820 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1821 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1822 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1823 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1824 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1825 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1826 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1827 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1828 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1829 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1830 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1831 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1832 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1833 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1834 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1835 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1836 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1837 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1838 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1839 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1840 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1841 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1842 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1843 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1844 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1845 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1846 14.2520 -1.2730 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1847 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1848 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1849 1 2 3 0 0 0 0 1850 2 3 1 0 0 0 0 1851 3 5 1 0 0 0 0 1852 3 4 1 0 0 0 0 1853 3 6 1 0 0 0 0 1854 6 7 1 0 0 0 0 1855 6 8 1 0 0 0 0 1856 8 9 1 0 0 0 0 1857 8 11 2 0 0 0 0 1858 9 12 1 0 0 0 0 1859 9 10 1 0 0 0 0 1860 9 28 1 0 0 0 0 1861 12 18 1 0 0 0 0 1862 12 13 1 0 0 0 0 1863 12 19 1 0 0 0 0 1864 13 15 1 0 0 0 0 1865 13 14 1 0 0 0 0 1866 13 16 1 0 0 0 0 1867 16 17 1 0 0 0 0 1868 17 31 1 0 0 0 0 1869 17 39 2 0 0 0 0 1870 19 21 1 0 0 0 0 1871 19 20 1 0 0 0 0 1872 19 22 1 0 0 0 0 1873 22 24 1 0 0 0 0 1874 22 23 1 0 0 0 0 1875 22 25 1 0 0 0 0 1876 25 27 1 0 0 0 0 1877 25 26 1 0 0 0 0 1878 25 28 1 0 0 0 0 1879 28 29 1 0 0 0 0 1880 28 30 1 0 0 0 0 1881 31 32 1 0 0 0 0 1882 31 33 2 0 0 0 0 1883 33 34 1 0 0 0 0 1884 33 35 1 0 0 0 0 1885 35 36 1 0 0 0 0 1886 35 37 2 0 0 0 0 1887 37 38 1 0 0 0 0 1888 37 39 1 0 0 0 0 1889 39 40 1 0 0 0 0 1890M END 1891> <ID> 1892Oue12e 1893 1894> <Cathepsin L nM> 1895884 1896 1897> <Cathepsin B nM> 189898600 1899 1900> <FP:MACCS> 190127 41 59 64 79 81 82 87 88 90 91 92 100 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165 1902 1903$$$$ 1904Oue12i 1905 MOE2005 2D 1906 1907 44 45 0 0 1 0 0 0 0 0999 V2000 1908 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1909 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1910 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1911 2.7920 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1912 4.1280 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1913 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1914 3.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1915 5.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1916 6.0000 2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1917 4.8000 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1918 6.0000 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1919 7.5000 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1920 8.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1921 7.1220 0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1922 8.4580 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1923 9.7500 1.2980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1924 10.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1925 8.7000 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1926 8.2500 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1927 9.1700 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1928 9.1700 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1929 7.5000 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1930 8.6280 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1931 7.2920 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1932 6.0000 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1933 6.2090 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1934 4.8730 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1935 5.2500 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1936 4.3310 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1937 4.3310 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1938 9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1939 8.5500 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1940 10.5000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1941 9.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1942 12.0000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1943 12.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1944 12.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1945 14.2500 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1946 15.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1947 13.9600 -3.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1948 15.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1949 16.0390 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1950 12.0000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1951 12.6000 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1952 1 2 3 0 0 0 0 1953 2 3 1 0 0 0 0 1954 3 5 1 0 0 0 0 1955 3 4 1 0 0 0 0 1956 3 6 1 0 0 0 0 1957 6 7 1 0 0 0 0 1958 6 8 1 0 0 0 0 1959 8 9 1 0 0 0 0 1960 8 11 2 0 0 0 0 1961 9 12 1 0 0 0 0 1962 9 10 1 0 0 0 0 1963 9 28 1 0 0 0 0 1964 12 18 1 0 0 0 0 1965 12 13 1 0 0 0 0 1966 12 19 1 0 0 0 0 1967 13 15 1 0 0 0 0 1968 13 14 1 0 0 0 0 1969 13 16 1 0 0 0 0 1970 16 17 1 0 0 0 0 1971 17 31 1 0 0 0 0 1972 17 43 2 0 0 0 0 1973 19 21 1 0 0 0 0 1974 19 20 1 0 0 0 0 1975 19 22 1 0 0 0 0 1976 22 24 1 0 0 0 0 1977 22 23 1 0 0 0 0 1978 22 25 1 0 0 0 0 1979 25 27 1 0 0 0 0 1980 25 26 1 0 0 0 0 1981 25 28 1 0 0 0 0 1982 28 29 1 0 0 0 0 1983 28 30 1 0 0 0 0 1984 31 32 1 0 0 0 0 1985 31 33 2 0 0 0 0 1986 33 34 1 0 0 0 0 1987 33 35 1 0 0 0 0 1988 35 36 1 0 0 0 0 1989 35 37 2 0 0 0 0 1990 37 38 1 0 0 0 0 1991 37 43 1 0 0 0 0 1992 38 39 1 0 0 0 0 1993 39 41 1 0 0 0 0 1994 39 40 1 0 0 0 0 1995 39 42 1 0 0 0 0 1996 43 44 1 0 0 0 0 1997M END 1998> <ID> 1999Oue12i 2000 2001> <Cathepsin L nM> 200222680 2003 2004> <Cathepsin B nM> 200598000 2006 2007> <FP:MACCS> 200841 59 64 79 81 82 88 90 91 92 93 100 110 111 113 117 118 126 128 129 138 142 143 145 147 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 2009 2010$$$$ 2011Per_11 2012 MOE2005 2D 2013 2014 59 61 0 0 1 0 0 0 0 0999 V2000 2015 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2016 -1.2970 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2017 -2.5980 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2018 -1.2920 2.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2019 -2.5890 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2020 -2.5850 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2021 -2.5800 6.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2022 -0.0040 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2023 -1.3060 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2024 -2.6020 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2025 -1.3100 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2026 1.3010 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2027 2.5980 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2028 3.8990 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2029 3.9040 2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2030 2.6070 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2031 1.3060 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2032 5.1960 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2033 6.4880 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2034 7.7900 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2035 7.7940 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2036 6.4970 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2037 5.1920 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2038 10.3790 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2039 11.6850 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2040 10.3880 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2041 9.0820 -3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2042 9.0870 -2.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2043 11.6800 -3.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2044 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2045 -0.2510 2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2046 -3.0030 1.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2047 -3.7700 3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2048 1.1780 -1.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2049 0.4030 -2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2050 -2.3450 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2051 -1.9990 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2052 -3.6400 -0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2053 -3.2060 -2.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2054 -2.5100 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2055 -1.3140 -4.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2056 -0.1100 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2057 2.5940 -1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2058 4.9450 2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2059 2.6100 4.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2060 0.2680 2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2061 6.4850 -3.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2062 8.8350 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2063 6.5010 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2064 4.1510 -2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2065 9.6050 -5.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2066 11.1480 -5.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2067 12.0980 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2068 12.8660 -2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2069 11.1620 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2070 9.6190 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2071 8.6680 -4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2072 7.9010 -3.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2073 12.7180 -4.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2074 1 30 1 6 0 0 0 2075 1 12 1 0 0 0 0 2076 1 8 1 1 0 0 0 2077 1 2 1 0 0 0 0 2078 2 3 2 0 0 0 0 2079 2 4 1 0 0 0 0 2080 4 5 1 0 0 0 0 2081 4 31 1 0 0 0 0 2082 5 32 1 0 0 0 0 2083 5 6 1 0 0 0 0 2084 5 33 1 0 0 0 0 2085 6 7 3 0 0 0 0 2086 8 34 1 0 0 0 0 2087 8 9 1 0 0 0 0 2088 8 35 1 0 0 0 0 2089 9 11 1 0 0 0 0 2090 9 10 1 0 0 0 0 2091 9 36 1 0 0 0 0 2092 10 38 1 0 0 0 0 2093 10 37 1 0 0 0 0 2094 10 39 1 0 0 0 0 2095 11 41 1 0 0 0 0 2096 11 40 1 0 0 0 0 2097 11 42 1 0 0 0 0 2098 12 13 1 0 0 0 0 2099 12 17 2 0 0 0 0 2100 13 14 2 0 0 0 0 2101 13 43 1 0 0 0 0 2102 14 15 1 0 0 0 0 2103 14 18 1 0 0 0 0 2104 15 16 2 0 0 0 0 2105 15 44 1 0 0 0 0 2106 16 45 1 0 0 0 0 2107 16 17 1 0 0 0 0 2108 17 46 1 0 0 0 0 2109 18 22 2 0 0 0 0 2110 18 23 1 0 0 0 0 2111 19 20 1 0 0 0 0 2112 19 47 1 0 0 0 0 2113 19 23 2 0 0 0 0 2114 20 21 2 0 0 0 0 2115 20 28 1 0 0 0 0 2116 21 22 1 0 0 0 0 2117 21 48 1 0 0 0 0 2118 22 49 1 0 0 0 0 2119 23 50 1 0 0 0 0 2120 24 29 1 0 0 0 0 2121 24 51 1 0 0 0 0 2122 24 52 1 0 0 0 0 2123 24 27 1 0 0 0 0 2124 25 26 1 0 0 0 0 2125 25 53 1 0 0 0 0 2126 25 29 1 0 0 0 0 2127 25 54 1 0 0 0 0 2128 26 28 1 0 0 0 0 2129 26 55 1 0 0 0 0 2130 26 56 1 0 0 0 0 2131 27 28 1 0 0 0 0 2132 27 57 1 0 0 0 0 2133 27 58 1 0 0 0 0 2134 29 59 1 0 0 0 0 2135M END 2136> <ID> 2137Per_11 2138 2139> <Cathepsin L nM> 21403725 2141 2142> <Cathepsin B nM> 214386000 2144 2145> <FP:MACCS> 214641 62 74 75 79 82 85 86 90 91 92 98 100 104 110 111 115 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165 2147 2148$$$$ 2149Hir13a 2150 MOE2005 2D 2151 2152 69 72 0 0 1 0 0 0 0 0999 V2000 2153 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2154 -1.5000 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2155 -2.0980 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2156 -2.2530 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2157 -3.4530 1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2158 -1.5060 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2159 -2.2590 3.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2160 -3.7590 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2161 -3.7560 2.3880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2162 -3.7620 5.3880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2163 -5.2590 3.8850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2164 -0.0060 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2165 0.5920 3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2166 0.7470 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2167 1.9470 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2168 0.7530 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2169 2.2530 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2170 3.0060 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2171 2.5520 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2172 0.0060 -2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2173 1.7090 -3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2174 1.2960 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2175 0.5280 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2176 1.7120 -4.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2177 0.5300 -4.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2178 1.3040 -5.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2179 3.0130 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2180 2.2440 -6.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2181 3.7860 -6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2182 4.3100 -4.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2183 4.7230 -5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2184 5.4920 -4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2185 4.3070 -3.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2186 4.7150 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2187 5.4890 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2188 3.7530 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2189 5.2530 -1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2190 6.0000 0.0140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2191 5.2470 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2192 5.9940 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2193 5.2410 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2194 6.2790 4.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2195 4.6380 4.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2196 4.2030 3.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2197 6.9150 1.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2198 6.9110 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2199 4.3300 0.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2200 4.3260 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2201 6.6000 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2202 5.8550 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2203 3.0000 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2204 7.5000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2205 8.2530 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2206 8.2470 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2207 7.6460 -2.6520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2208 8.7630 -3.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2209 10.0600 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2210 11.4320 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2211 9.7450 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2212 11.5920 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2213 10.6230 -5.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2214 12.9640 -5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2215 13.0920 -6.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2216 14.1760 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2217 15.2730 -5.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2218 14.0150 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2219 14.9840 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2220 12.6440 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2221 12.5150 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2222 1 16 1 0 0 0 0 2223 1 14 2 0 0 0 0 2224 1 2 1 0 0 0 0 2225 2 3 1 0 0 0 0 2226 2 4 2 0 0 0 0 2227 4 6 1 0 0 0 0 2228 4 5 1 0 0 0 0 2229 6 12 2 0 0 0 0 2230 6 7 1 0 0 0 0 2231 7 8 1 0 0 0 0 2232 8 10 1 0 0 0 0 2233 8 9 1 0 0 0 0 2234 8 11 1 0 0 0 0 2235 12 14 1 0 0 0 0 2236 12 13 1 0 0 0 0 2237 14 15 1 0 0 0 0 2238 16 17 1 0 0 0 0 2239 16 20 2 0 0 0 0 2240 17 18 1 0 0 0 0 2241 17 19 1 0 0 0 0 2242 18 33 1 0 0 0 0 2243 18 21 1 0 0 0 0 2244 18 36 1 0 0 0 0 2245 21 23 1 0 0 0 0 2246 21 22 1 0 0 0 0 2247 21 24 1 0 0 0 0 2248 24 27 1 0 0 0 0 2249 24 26 1 0 0 0 0 2250 24 25 1 0 0 0 0 2251 27 30 1 0 0 0 0 2252 27 29 1 0 0 0 0 2253 27 28 1 0 0 0 0 2254 30 33 1 0 0 0 0 2255 30 32 1 0 0 0 0 2256 30 31 1 0 0 0 0 2257 33 34 1 0 0 0 0 2258 33 35 1 0 0 0 0 2259 36 37 1 0 0 0 0 2260 36 51 2 0 0 0 0 2261 37 38 1 0 0 0 0 2262 37 50 1 0 0 0 0 2263 38 49 1 0 0 0 0 2264 38 39 1 0 0 0 0 2265 38 52 1 0 0 0 0 2266 39 47 1 0 0 0 0 2267 39 40 1 0 0 0 0 2268 39 48 1 0 0 0 0 2269 40 45 1 0 0 0 0 2270 40 41 1 0 0 0 0 2271 40 46 1 0 0 0 0 2272 41 43 1 0 0 0 0 2273 41 42 1 0 0 0 0 2274 41 44 1 0 0 0 0 2275 52 53 1 0 0 0 0 2276 52 54 2 0 0 0 0 2277 53 55 2 0 0 0 0 2278 53 59 1 0 0 0 0 2279 55 56 1 0 0 0 0 2280 56 57 2 0 0 0 0 2281 57 58 1 0 0 0 0 2282 57 59 1 0 0 0 0 2283 58 60 1 0 0 0 0 2284 58 68 2 0 0 0 0 2285 60 61 1 0 0 0 0 2286 60 62 2 0 0 0 0 2287 62 63 1 0 0 0 0 2288 62 64 1 0 0 0 0 2289 64 65 1 0 0 0 0 2290 64 66 2 0 0 0 0 2291 66 67 1 0 0 0 0 2292 66 68 1 0 0 0 0 2293 68 69 1 0 0 0 0 2294M END 2295> <ID> 2296Hir13a 2297 2298> <Cathepsin L nM> 229919000 2300 2301> <Cathepsin B nM> 230273000 2303 2304> <FP:MACCS> 230542 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165 2306 2307$$$$ 2308Tri_05 2309 MOE2005 2D 2310 2311 43 43 0 0 1 0 0 0 0 0999 V2000 2312 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2313 0.0080 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2314 1.2940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2315 2.3370 -0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2316 1.2840 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2317 2.3200 -2.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2318 -0.0200 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2319 -0.0280 -4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2320 -1.3140 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2321 -2.6180 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2322 -1.8520 -3.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2323 -3.3950 -3.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2324 -3.9120 -2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2325 -1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2326 -2.3390 -0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2327 -5.2160 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2328 -6.5100 -2.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2329 -6.5020 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2330 -7.8140 -2.9490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2331 -7.8140 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2332 -7.8240 -4.4490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2333 -9.1280 -5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2334 -9.5310 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2335 -10.3110 -5.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2336 -9.1370 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2337 -10.3370 -6.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2338 -9.1450 -7.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2339 -7.9370 -6.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2340 -7.8240 -5.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2341 -6.5300 -5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2342 -7.1360 -6.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2343 -5.4940 -5.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2344 -5.9230 -4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2345 -5.2260 -4.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2346 -9.1080 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2347 -9.0980 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2348 -8.0550 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2349 -10.3920 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2350 -10.8100 -1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2351 -11.5720 0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2352 -10.3820 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2353 -10.3720 3.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2354 -10.4120 -2.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2355 1 14 2 0 0 0 0 2356 1 3 1 0 0 0 0 2357 1 2 1 0 0 0 0 2358 3 4 1 0 0 0 0 2359 3 5 2 0 0 0 0 2360 5 7 1 0 0 0 0 2361 5 6 1 0 0 0 0 2362 7 9 2 0 0 0 0 2363 7 8 1 0 0 0 0 2364 9 14 1 0 0 0 0 2365 9 10 1 0 0 0 0 2366 10 12 1 0 0 0 0 2367 10 11 1 0 0 0 0 2368 10 13 1 0 0 0 0 2369 13 16 1 0 0 0 0 2370 14 15 1 0 0 0 0 2371 16 17 1 0 0 0 0 2372 16 34 2 0 0 0 0 2373 17 18 1 0 0 0 0 2374 17 19 1 0 0 0 0 2375 19 21 1 0 0 0 0 2376 19 20 1 0 0 0 0 2377 19 35 1 0 0 0 0 2378 21 29 1 0 0 0 0 2379 21 22 1 0 0 0 0 2380 21 30 1 0 0 0 0 2381 22 24 1 0 0 0 0 2382 22 23 1 0 0 0 0 2383 22 25 1 0 0 0 0 2384 25 27 1 0 0 0 0 2385 25 26 1 0 0 0 0 2386 25 28 1 0 0 0 0 2387 30 32 1 0 0 0 0 2388 30 31 1 0 0 0 0 2389 30 33 1 0 0 0 0 2390 35 36 1 0 0 0 0 2391 35 43 2 0 0 0 0 2392 36 37 1 0 0 0 0 2393 36 38 1 0 0 0 0 2394 38 40 1 0 0 0 0 2395 38 39 1 0 0 0 0 2396 38 41 1 0 0 0 0 2397 41 42 3 0 0 0 0 2398M END 2399> <ID> 2400Tri_05 2401 2402> <Cathepsin L nM> 240325000 2404 2405> <Cathepsin B nM> 240670000 2407 2408> <FP:MACCS> 240923 41 54 79 82 90 91 92 95 100 106 109 110 111 114 115 117 123 126 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165 2410 2411$$$$ 2412Tri_10 2413 MOE2005 2D 2414 2415 76 79 0 0 1 0 0 0 0 0999 V2000 2416 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2417 0.5930 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2418 0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2419 1.9590 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2420 0.0180 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2421 0.6250 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2422 -1.4820 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2423 -2.0750 -3.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2424 -2.2410 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2425 -3.7410 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2426 -3.5240 -2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2427 -4.8660 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2428 -4.5000 -0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2429 -1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2430 -2.1070 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2431 -6.0000 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2432 -6.7590 1.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2433 -6.4620 1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2434 -8.2590 1.2420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2435 -9.4590 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2436 -9.0180 2.5360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2437 -9.6180 3.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2438 -10.5180 2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2439 -8.2770 3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2440 -9.4070 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2441 -8.0770 5.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2442 -6.7770 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2443 -6.0180 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2444 -7.0530 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2445 -5.4110 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2446 -4.9830 3.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2447 -5.2770 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2448 -5.2690 2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2449 -4.0770 3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2450 -5.2850 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2451 -6.0360 5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2452 -4.9930 4.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2453 -5.4430 6.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2454 -7.0790 5.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2455 -6.7410 -1.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2456 -9.0000 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2457 -8.2410 -1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2458 -7.6410 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2459 -8.9820 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2460 -9.9060 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2461 -9.8960 -3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2462 -8.2230 -3.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2463 -7.4640 -5.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2464 -10.5000 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2465 -11.2770 3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2466 -12.7770 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2467 -12.5600 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2468 -13.9020 3.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2469 -13.5360 5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2470 -10.5360 5.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2471 -12.7950 6.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2472 -11.5950 6.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2473 -13.5540 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2474 -12.9610 8.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2475 -15.0540 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2476 -15.6610 8.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2477 -15.7950 6.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2478 -15.0360 5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2479 -17.2950 6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2480 -18.0540 7.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2481 -18.0360 5.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2482 -17.2770 3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2483 -15.7770 3.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2484 -19.5360 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2485 -20.1430 6.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2486 -20.2770 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2487 -21.4760 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2488 -19.5180 2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2489 -20.1100 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2490 -18.0180 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2491 -17.4100 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2492 1 14 2 0 0 0 0 2493 1 3 1 0 0 0 0 2494 1 2 1 0 0 0 0 2495 3 4 1 0 0 0 0 2496 3 5 2 0 0 0 0 2497 5 7 1 0 0 0 0 2498 5 6 1 0 0 0 0 2499 7 9 2 0 0 0 0 2500 7 8 1 0 0 0 0 2501 9 14 1 0 0 0 0 2502 9 10 1 0 0 0 0 2503 10 12 1 0 0 0 0 2504 10 11 1 0 0 0 0 2505 10 13 1 0 0 0 0 2506 13 16 1 0 0 0 0 2507 14 15 1 0 0 0 0 2508 16 17 1 0 0 0 0 2509 16 40 2 0 0 0 0 2510 17 18 1 0 0 0 0 2511 17 19 1 0 0 0 0 2512 19 21 1 0 0 0 0 2513 19 20 1 0 0 0 0 2514 19 41 1 0 0 0 0 2515 21 23 1 0 0 0 0 2516 21 22 1 0 0 0 0 2517 21 24 1 0 0 0 0 2518 23 50 1 0 0 0 0 2519 24 26 1 0 0 0 0 2520 24 25 1 0 0 0 0 2521 24 27 1 0 0 0 0 2522 27 32 1 0 0 0 0 2523 27 28 1 0 0 0 0 2524 27 36 1 0 0 0 0 2525 28 30 1 0 0 0 0 2526 28 29 1 0 0 0 0 2527 28 31 1 0 0 0 0 2528 32 34 1 0 0 0 0 2529 32 33 1 0 0 0 0 2530 32 35 1 0 0 0 0 2531 36 38 1 0 0 0 0 2532 36 37 1 0 0 0 0 2533 36 39 1 0 0 0 0 2534 41 42 1 0 0 0 0 2535 41 49 2 0 0 0 0 2536 42 43 1 0 0 0 0 2537 42 44 1 0 0 0 0 2538 44 46 1 0 0 0 0 2539 44 45 1 0 0 0 0 2540 44 47 1 0 0 0 0 2541 47 48 3 0 0 0 0 2542 50 51 1 0 0 0 0 2543 50 55 2 0 0 0 0 2544 51 53 1 0 0 0 0 2545 51 52 1 0 0 0 0 2546 51 54 1 0 0 0 0 2547 54 56 1 0 0 0 0 2548 54 63 2 0 0 0 0 2549 56 57 1 0 0 0 0 2550 56 58 2 0 0 0 0 2551 58 59 1 0 0 0 0 2552 58 60 1 0 0 0 0 2553 60 61 1 0 0 0 0 2554 60 62 2 0 0 0 0 2555 62 64 1 0 0 0 0 2556 62 63 1 0 0 0 0 2557 63 68 1 0 0 0 0 2558 64 65 2 0 0 0 0 2559 64 66 1 0 0 0 0 2560 66 67 1 0 0 0 0 2561 66 69 2 0 0 0 0 2562 67 68 1 0 0 0 0 2563 67 75 2 0 0 0 0 2564 69 70 1 0 0 0 0 2565 69 71 1 0 0 0 0 2566 71 73 2 0 0 0 0 2567 71 72 1 0 0 0 0 2568 73 75 1 0 0 0 0 2569 73 74 1 0 0 0 0 2570 75 76 1 0 0 0 0 2571M END 2572> <ID> 2573Tri_10 2574 2575> <Cathepsin L nM> 257623000 2577 2578> <Cathepsin B nM> 257963000 2580 2581> <FP:MACCS> 258223 41 54 57 66 74 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 112 113 115 117 123 125 126 128 131 132 136 137 138 140 141 142 143 144 145 146 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 2583 2584$$$$ 2585Hir13c 2586 MOE2005 2D 2587 2588 73 76 0 0 1 0 0 0 0 0999 V2000 2589 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2590 -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2591 -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2592 -2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2593 -3.4550 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2594 -1.5100 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2595 -2.2660 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2596 -3.7650 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2597 -3.7710 -5.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2598 -3.7600 -2.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2599 -5.2650 -3.8760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2600 -0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2601 0.5860 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2602 0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2603 1.9450 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2604 0.7550 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2605 2.2550 1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2606 3.0100 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2607 2.5530 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2608 0.0100 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2609 1.7140 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2610 1.2990 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2611 0.5330 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2612 1.7200 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2613 0.5380 4.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2614 1.3140 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2615 3.0220 5.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2616 2.2540 6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2617 3.7970 6.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2618 4.3180 4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2619 4.7330 5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2620 5.4990 4.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2621 4.3120 3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2622 4.7180 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2623 5.4950 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2624 3.7550 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2625 5.2550 1.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2626 6.0000 -0.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2627 5.2450 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2628 5.9900 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2629 5.2340 -3.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2630 4.1980 -3.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2631 4.6300 -4.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2632 6.2710 -4.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2633 6.9120 -1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2634 6.9060 -3.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2635 4.3290 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2636 4.3220 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2637 6.6000 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2638 5.8590 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2639 3.0000 -0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2640 7.5000 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2641 8.2550 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2642 8.2450 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2643 7.6500 2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2644 8.7690 3.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2645 10.0650 2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2646 11.4380 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2647 9.7480 1.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2648 11.6010 4.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2649 10.6330 5.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2650 13.1040 6.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2651 12.9730 5.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2652 14.1830 4.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2653 15.5560 5.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2654 16.7660 4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2655 16.0570 3.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2656 17.7340 3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2657 17.4750 5.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2658 14.0210 3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2659 14.9890 2.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2660 12.6480 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2661 12.5180 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2662 1 16 1 0 0 0 0 2663 1 14 2 0 0 0 0 2664 1 2 1 0 0 0 0 2665 2 3 1 0 0 0 0 2666 2 4 2 0 0 0 0 2667 4 6 1 0 0 0 0 2668 4 5 1 0 0 0 0 2669 6 12 2 0 0 0 0 2670 6 7 1 0 0 0 0 2671 7 8 1 0 0 0 0 2672 8 10 1 0 0 0 0 2673 8 9 1 0 0 0 0 2674 8 11 1 0 0 0 0 2675 12 14 1 0 0 0 0 2676 12 13 1 0 0 0 0 2677 14 15 1 0 0 0 0 2678 16 17 1 0 0 0 0 2679 16 20 2 0 0 0 0 2680 17 18 1 0 0 0 0 2681 17 19 1 0 0 0 0 2682 18 33 1 0 0 0 0 2683 18 21 1 0 0 0 0 2684 18 36 1 0 0 0 0 2685 21 23 1 0 0 0 0 2686 21 22 1 0 0 0 0 2687 21 24 1 0 0 0 0 2688 24 27 1 0 0 0 0 2689 24 26 1 0 0 0 0 2690 24 25 1 0 0 0 0 2691 27 30 1 0 0 0 0 2692 27 29 1 0 0 0 0 2693 27 28 1 0 0 0 0 2694 30 33 1 0 0 0 0 2695 30 32 1 0 0 0 0 2696 30 31 1 0 0 0 0 2697 33 34 1 0 0 0 0 2698 33 35 1 0 0 0 0 2699 36 37 1 0 0 0 0 2700 36 51 2 0 0 0 0 2701 37 38 1 0 0 0 0 2702 37 50 1 0 0 0 0 2703 38 49 1 0 0 0 0 2704 38 39 1 0 0 0 0 2705 38 52 1 0 0 0 0 2706 39 47 1 0 0 0 0 2707 39 40 1 0 0 0 0 2708 39 48 1 0 0 0 0 2709 40 45 1 0 0 0 0 2710 40 41 1 0 0 0 0 2711 40 46 1 0 0 0 0 2712 41 43 1 0 0 0 0 2713 41 42 1 0 0 0 0 2714 41 44 1 0 0 0 0 2715 52 53 1 0 0 0 0 2716 52 54 2 0 0 0 0 2717 53 55 2 0 0 0 0 2718 53 59 1 0 0 0 0 2719 55 56 1 0 0 0 0 2720 56 57 2 0 0 0 0 2721 57 58 1 0 0 0 0 2722 57 59 1 0 0 0 0 2723 58 60 1 0 0 0 0 2724 58 72 2 0 0 0 0 2725 60 61 1 0 0 0 0 2726 60 63 2 0 0 0 0 2727 62 63 1 0 0 0 0 2728 63 64 1 0 0 0 0 2729 64 65 1 0 0 0 0 2730 64 70 2 0 0 0 0 2731 65 66 1 0 0 0 0 2732 66 68 1 0 0 0 0 2733 66 67 1 0 0 0 0 2734 66 69 1 0 0 0 0 2735 70 71 1 0 0 0 0 2736 70 72 1 0 0 0 0 2737 72 73 1 0 0 0 0 2738M END 2739> <ID> 2740Hir13c 2741 2742> <Cathepsin L nM> 274337000 2744 2745> <Cathepsin B nM> 274657000 2747 2748> <FP:MACCS> 274942 52 54 57 62 65 66 72 79 80 83 90 91 92 93 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 127 128 129 131 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165 2750 2751$$$$ 2752Oue12g 2753 MOE2005 2D 2754 2755 43 44 0 0 1 0 0 0 0 0999 V2000 2756 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2757 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2758 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2759 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2760 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2761 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2762 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2763 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2764 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2765 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2766 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2767 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2768 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2769 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2770 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2771 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2772 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2773 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2774 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2775 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2776 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2777 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2778 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2779 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2780 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2781 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2782 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2783 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2784 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2785 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2786 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2787 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2788 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2789 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2790 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2791 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2792 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2793 14.2520 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2794 14.2550 -2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2795 15.4520 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2796 14.2500 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2797 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2798 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2799 1 2 3 0 0 0 0 2800 2 3 1 0 0 0 0 2801 3 5 1 0 0 0 0 2802 3 4 1 0 0 0 0 2803 3 6 1 0 0 0 0 2804 6 7 1 0 0 0 0 2805 6 8 1 0 0 0 0 2806 8 9 1 0 0 0 0 2807 8 11 2 0 0 0 0 2808 9 12 1 0 0 0 0 2809 9 10 1 0 0 0 0 2810 9 28 1 0 0 0 0 2811 12 18 1 0 0 0 0 2812 12 13 1 0 0 0 0 2813 12 19 1 0 0 0 0 2814 13 15 1 0 0 0 0 2815 13 14 1 0 0 0 0 2816 13 16 1 0 0 0 0 2817 16 17 1 0 0 0 0 2818 17 31 1 0 0 0 0 2819 17 42 2 0 0 0 0 2820 19 21 1 0 0 0 0 2821 19 20 1 0 0 0 0 2822 19 22 1 0 0 0 0 2823 22 24 1 0 0 0 0 2824 22 23 1 0 0 0 0 2825 22 25 1 0 0 0 0 2826 25 27 1 0 0 0 0 2827 25 26 1 0 0 0 0 2828 25 28 1 0 0 0 0 2829 28 29 1 0 0 0 0 2830 28 30 1 0 0 0 0 2831 31 32 1 0 0 0 0 2832 31 33 2 0 0 0 0 2833 33 34 1 0 0 0 0 2834 33 35 1 0 0 0 0 2835 35 36 1 0 0 0 0 2836 35 37 2 0 0 0 0 2837 37 38 1 0 0 0 0 2838 37 42 1 0 0 0 0 2839 38 40 1 0 0 0 0 2840 38 39 1 0 0 0 0 2841 38 41 1 0 0 0 0 2842 42 43 1 0 0 0 0 2843M END 2844> <ID> 2845Oue12g 2846 2847> <Cathepsin L nM> 284811000 2849 2850> <Cathepsin B nM> 285138000 2852 2853> <FP:MACCS> 285441 59 64 79 81 82 88 90 91 92 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165 2855 2856$$$$ 2857Men_15 2858 MOE2005 2D 2859 2860 64 65 0 0 1 0 0 0 0 0999 V2000 2861 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2862 1.0400 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2863 -0.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2864 1.0370 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2865 -1.3010 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2866 -1.3020 -3.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2867 -2.6000 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2868 -3.6390 -2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2869 -2.5980 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2870 -3.8960 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2871 -5.1960 0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2872 -3.1240 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2873 -4.6670 1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2874 -1.2980 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2875 -1.2970 1.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2876 -6.4940 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2877 -7.7940 0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2878 -9.0920 0.7590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2879 -9.0910 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2880 -10.3890 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2881 -11.6890 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2882 -12.2880 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2883 -12.7290 1.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2884 -11.0900 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2885 -10.3880 4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2886 -9.1880 4.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2887 -10.3870 5.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2888 -11.5880 4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2889 -11.4290 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2890 -7.9100 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2891 -8.6800 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2892 -9.0920 -0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2893 -7.7950 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2894 -6.4930 2.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2895 -10.3920 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2896 -10.3940 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2897 -11.6940 -2.2390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2898 -10.6540 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2899 -12.9920 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2900 -14.2920 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2901 -15.5900 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2902 -13.5210 -3.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2903 -15.0640 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2904 -12.2200 -0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2905 -13.7620 -0.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2906 -9.3550 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2907 -11.6910 0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2908 -11.6950 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2909 -10.3970 -4.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2910 -9.9850 -3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2911 -12.9950 -4.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2912 -16.8900 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2913 -16.8910 -3.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2914 -18.1880 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2915 -19.2280 -2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2916 -18.1860 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2917 -19.2250 0.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2918 -16.8870 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2919 -16.8860 1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2920 -15.5880 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2921 -14.5490 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2922 -10.3980 -5.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2923 -9.3590 -6.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2924 -9.2150 -4.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2925 1 14 2 0 0 0 0 2926 1 3 1 0 0 0 0 2927 1 2 1 0 0 0 0 2928 3 4 1 0 0 0 0 2929 3 5 2 0 0 0 0 2930 5 7 1 0 0 0 0 2931 5 6 1 0 0 0 0 2932 7 9 2 0 0 0 0 2933 7 8 1 0 0 0 0 2934 9 14 1 0 0 0 0 2935 9 10 1 0 0 0 0 2936 10 12 1 0 0 0 0 2937 10 11 1 0 0 0 0 2938 10 13 1 0 0 0 0 2939 11 16 1 0 0 0 0 2940 14 15 1 0 0 0 0 2941 16 17 1 0 0 0 0 2942 16 34 2 0 0 0 0 2943 17 18 1 0 0 0 0 2944 17 33 1 0 0 0 0 2945 18 32 1 0 0 0 0 2946 18 19 1 0 0 0 0 2947 18 35 1 0 0 0 0 2948 19 30 1 0 0 0 0 2949 19 20 1 0 0 0 0 2950 19 31 1 0 0 0 0 2951 20 25 1 0 0 0 0 2952 20 21 1 0 0 0 0 2953 20 29 1 0 0 0 0 2954 21 23 1 0 0 0 0 2955 21 22 1 0 0 0 0 2956 21 24 1 0 0 0 0 2957 25 27 1 0 0 0 0 2958 25 26 1 0 0 0 0 2959 25 28 1 0 0 0 0 2960 35 36 1 0 0 0 0 2961 35 47 2 0 0 0 0 2962 36 37 1 0 0 0 0 2963 36 46 1 0 0 0 0 2964 37 39 1 0 0 0 0 2965 37 38 1 0 0 0 0 2966 37 48 1 0 0 0 0 2967 39 44 1 0 0 0 0 2968 39 40 1 0 0 0 0 2969 39 45 1 0 0 0 0 2970 40 42 1 0 0 0 0 2971 40 41 1 0 0 0 0 2972 40 43 1 0 0 0 0 2973 41 52 1 0 0 0 0 2974 41 60 2 0 0 0 0 2975 48 49 1 0 0 0 0 2976 48 51 2 0 0 0 0 2977 49 62 1 0 0 0 0 2978 49 50 1 0 0 0 0 2979 49 64 1 0 0 0 0 2980 52 53 1 0 0 0 0 2981 52 54 2 0 0 0 0 2982 54 55 1 0 0 0 0 2983 54 56 1 0 0 0 0 2984 56 57 1 0 0 0 0 2985 56 58 2 0 0 0 0 2986 58 59 1 0 0 0 0 2987 58 60 1 0 0 0 0 2988 60 61 1 0 0 0 0 2989 62 63 1 0 0 0 0 2990M END 2991> <ID> 2992Men_15 2993 2994> <Cathepsin L nM> 2995640 2996 2997> <Cathepsin B nM> 299834700 2999 3000> <FP:MACCS> 300123 53 54 72 74 79 82 90 91 92 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 139 140 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 3002 3003$$$$ 3004Men_17 3005 MOE2005 2D 3006 3007 64 65 0 0 1 0 0 0 0 0999 V2000 3008 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3009 -0.7510 -1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3010 -2.2510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3011 -3.0020 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3012 -2.0420 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3013 -3.3780 -0.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3014 1.5000 -0.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3015 2.2510 1.2970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3016 2.8510 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3017 1.5020 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3018 0.0020 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3019 0.0030 3.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3020 -1.1980 2.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3021 0.0010 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3022 0.9020 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3023 2.2530 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3024 3.1720 3.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3025 3.1730 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3026 1.5040 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3027 2.5430 5.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3028 0.9040 6.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3029 0.4640 4.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3030 2.0990 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3031 -0.7490 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3032 3.7510 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3033 4.5000 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3034 6.0000 -0.0040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3035 6.7490 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3036 8.2490 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3037 8.9980 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3038 8.1450 -0.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3039 9.3770 -0.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3040 5.6210 -1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3041 6.9570 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3042 5.4000 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3043 3.8990 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3044 4.5020 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3045 6.7510 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3046 8.2510 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3047 9.0020 2.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3048 10.2020 2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3049 8.1460 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3050 9.3780 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3051 6.0020 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3052 -4.5020 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3053 -5.1010 -1.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3054 -5.2530 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3055 -6.4530 -3.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3056 -4.5040 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3057 -5.1040 -6.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3058 -3.0040 -5.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3059 -2.4040 -6.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3060 -2.2530 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3061 -1.0530 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3062 8.2470 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3063 7.0470 -3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3064 8.9960 -5.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3065 8.3960 -6.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3066 10.4960 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3067 11.0960 -6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3068 11.2470 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3069 12.4470 -3.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3070 10.4980 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3071 11.0990 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3072 1 24 2 0 0 0 0 3073 1 7 1 0 0 0 0 3074 1 2 1 0 0 0 0 3075 2 3 1 0 0 0 0 3076 3 5 1 0 0 0 0 3077 3 4 1 0 0 0 0 3078 3 6 1 0 0 0 0 3079 4 45 1 0 0 0 0 3080 4 53 2 0 0 0 0 3081 7 8 1 0 0 0 0 3082 7 23 1 0 0 0 0 3083 8 10 1 0 0 0 0 3084 8 9 1 0 0 0 0 3085 8 25 1 0 0 0 0 3086 10 15 1 0 0 0 0 3087 10 11 1 0 0 0 0 3088 10 16 1 0 0 0 0 3089 11 13 1 0 0 0 0 3090 11 12 1 0 0 0 0 3091 11 14 1 0 0 0 0 3092 16 18 1 0 0 0 0 3093 16 17 1 0 0 0 0 3094 16 19 1 0 0 0 0 3095 19 21 1 0 0 0 0 3096 19 20 1 0 0 0 0 3097 19 22 1 0 0 0 0 3098 25 26 1 0 0 0 0 3099 25 37 2 0 0 0 0 3100 26 27 1 0 0 0 0 3101 26 36 1 0 0 0 0 3102 27 35 1 0 0 0 0 3103 27 28 1 0 0 0 0 3104 27 38 1 0 0 0 0 3105 28 33 1 0 0 0 0 3106 28 29 1 0 0 0 0 3107 28 34 1 0 0 0 0 3108 29 31 1 0 0 0 0 3109 29 30 1 0 0 0 0 3110 29 32 1 0 0 0 0 3111 30 55 1 0 0 0 0 3112 30 63 2 0 0 0 0 3113 38 39 1 0 0 0 0 3114 38 44 2 0 0 0 0 3115 39 42 1 0 0 0 0 3116 39 40 1 0 0 0 0 3117 39 43 1 0 0 0 0 3118 40 41 1 0 0 0 0 3119 45 46 1 0 0 0 0 3120 45 47 2 0 0 0 0 3121 47 48 1 0 0 0 0 3122 47 49 1 0 0 0 0 3123 49 50 1 0 0 0 0 3124 49 51 2 0 0 0 0 3125 51 52 1 0 0 0 0 3126 51 53 1 0 0 0 0 3127 53 54 1 0 0 0 0 3128 55 56 1 0 0 0 0 3129 55 57 2 0 0 0 0 3130 57 58 1 0 0 0 0 3131 57 59 1 0 0 0 0 3132 59 60 1 0 0 0 0 3133 59 61 2 0 0 0 0 3134 61 62 1 0 0 0 0 3135 61 63 1 0 0 0 0 3136 63 64 1 0 0 0 0 3137M END 3138> <ID> 3139Men_17 3140 3141> <Cathepsin L nM> 31423000 3143 3144> <Cathepsin B nM> 314532200 3146 3147> <FP:MACCS> 314823 53 54 72 79 82 90 91 92 95 97 104 106 109 110 111 114 115 117 123 125 126 128 129 131 132 136 138 139 140 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 3149 3150$$$$ 3151Hir13d 3152 MOE2005 2D 3153 3154 72 75 0 0 1 0 0 0 0 0999 V2000 3155 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3156 -1.5000 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3157 -2.1050 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3158 -2.2440 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3159 -3.4440 -1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3160 -1.4880 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3161 -2.2310 -3.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3162 -3.7310 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3163 -3.7240 -5.4150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3164 -3.7390 -2.4150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3165 -5.2310 -3.9220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3166 0.0120 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3167 0.6170 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3168 0.7560 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3169 1.9560 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3170 0.7440 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3171 2.2440 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3172 2.9880 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3173 2.5460 0.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3174 -0.0120 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3175 1.6850 3.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3176 1.2800 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3177 0.5020 3.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3178 1.6780 4.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3179 0.4970 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3180 1.2620 5.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3181 2.9730 5.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3182 2.1980 6.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3183 3.7400 6.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3184 4.2760 4.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3185 4.6810 5.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3186 5.4590 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3187 4.2830 3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3188 4.6990 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3189 5.4640 3.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3190 3.7440 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3191 5.2440 1.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3192 6.0000 0.0290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3193 5.2560 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3194 6.0120 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3195 5.2680 -3.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3196 4.2260 -3.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3197 4.6730 -4.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3198 6.3110 -4.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3199 6.9280 -1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3200 6.9350 -3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3201 4.3330 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3202 4.3400 -2.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3203 6.6000 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3204 5.8390 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3205 3.0000 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3206 7.5000 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3207 8.2440 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3208 8.2560 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3209 7.6270 2.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3210 8.7370 3.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3211 10.0400 2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3212 11.4070 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3213 9.7350 1.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3214 11.5570 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3215 10.5830 5.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3216 13.0440 6.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3217 15.5090 5.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3218 14.8930 6.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3219 16.8770 6.0540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3220 16.1260 4.0700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3221 12.9240 5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3222 14.1420 4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3223 13.9920 3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3224 14.9660 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3225 12.6250 2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3226 12.5050 1.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3227 1 16 1 0 0 0 0 3228 1 14 2 0 0 0 0 3229 1 2 1 0 0 0 0 3230 2 3 1 0 0 0 0 3231 2 4 2 0 0 0 0 3232 4 6 1 0 0 0 0 3233 4 5 1 0 0 0 0 3234 6 12 2 0 0 0 0 3235 6 7 1 0 0 0 0 3236 7 8 1 0 0 0 0 3237 8 10 1 0 0 0 0 3238 8 9 1 0 0 0 0 3239 8 11 1 0 0 0 0 3240 12 14 1 0 0 0 0 3241 12 13 1 0 0 0 0 3242 14 15 1 0 0 0 0 3243 16 17 1 0 0 0 0 3244 16 20 2 0 0 0 0 3245 17 18 1 0 0 0 0 3246 17 19 1 0 0 0 0 3247 18 33 1 0 0 0 0 3248 18 21 1 0 0 0 0 3249 18 36 1 0 0 0 0 3250 21 23 1 0 0 0 0 3251 21 22 1 0 0 0 0 3252 21 24 1 0 0 0 0 3253 24 27 1 0 0 0 0 3254 24 26 1 0 0 0 0 3255 24 25 1 0 0 0 0 3256 27 30 1 0 0 0 0 3257 27 29 1 0 0 0 0 3258 27 28 1 0 0 0 0 3259 30 33 1 0 0 0 0 3260 30 32 1 0 0 0 0 3261 30 31 1 0 0 0 0 3262 33 34 1 0 0 0 0 3263 33 35 1 0 0 0 0 3264 36 37 1 0 0 0 0 3265 36 51 2 0 0 0 0 3266 37 38 1 0 0 0 0 3267 37 50 1 0 0 0 0 3268 38 49 1 0 0 0 0 3269 38 39 1 0 0 0 0 3270 38 52 1 0 0 0 0 3271 39 47 1 0 0 0 0 3272 39 40 1 0 0 0 0 3273 39 48 1 0 0 0 0 3274 40 45 1 0 0 0 0 3275 40 41 1 0 0 0 0 3276 40 46 1 0 0 0 0 3277 41 43 1 0 0 0 0 3278 41 42 1 0 0 0 0 3279 41 44 1 0 0 0 0 3280 52 53 1 0 0 0 0 3281 52 54 2 0 0 0 0 3282 53 55 2 0 0 0 0 3283 53 59 1 0 0 0 0 3284 55 56 1 0 0 0 0 3285 56 57 2 0 0 0 0 3286 57 58 1 0 0 0 0 3287 57 59 1 0 0 0 0 3288 58 60 1 0 0 0 0 3289 58 71 2 0 0 0 0 3290 60 61 1 0 0 0 0 3291 60 67 2 0 0 0 0 3292 62 67 1 0 0 0 0 3293 63 68 1 0 0 0 0 3294 63 66 1 0 0 0 0 3295 63 65 1 0 0 0 0 3296 63 64 1 0 0 0 0 3297 67 68 1 0 0 0 0 3298 68 69 2 0 0 0 0 3299 69 70 1 0 0 0 0 3300 69 71 1 0 0 0 0 3301 71 72 1 0 0 0 0 3302M END 3303> <ID> 3304Hir13d 3305 3306> <Cathepsin L nM> 330711000 3308 3309> <Cathepsin B nM> 331023000 3311 3312> <FP:MACCS> 331342 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165 3314 3315$$$$ 3316Edw_3d 3317 MOE2005 2D 3318 3319 69 73 0 0 1 0 0 0 0 0999 V2000 3320 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3321 0.7450 1.3020 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3322 -1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3323 -2.1040 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3324 -2.2450 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3325 -3.4450 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3326 -1.4900 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3327 -2.2360 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3328 0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3329 0.6130 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3330 0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3331 1.9550 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3332 -3.7270 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3333 -4.0340 -5.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3334 -5.4020 -6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3335 -4.7270 -7.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3336 -6.2620 -6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3337 -6.6180 -5.2740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3338 -6.6180 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3339 -7.9860 -5.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3340 -7.3120 -6.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3341 -8.8470 -6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3342 -9.2030 -5.0120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3343 -9.2030 -6.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3344 -6.4670 -3.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3345 -5.3720 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3346 -2.7320 -6.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3347 -1.6210 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3348 -2.4150 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3349 -3.6140 -7.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3350 -2.5770 -8.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3351 -0.9860 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3352 -1.5460 -9.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3353 -0.0380 -8.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3354 0.1250 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3355 -0.1920 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3356 -0.0300 -4.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3357 1.0070 -5.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3358 1.5530 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3359 2.6640 -6.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3360 3.4700 -7.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3361 3.5530 -5.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3362 1.8580 -5.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3363 1.8700 -9.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3364 -9.0520 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3365 -7.8970 -3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3366 -8.5300 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3367 -10.2680 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3368 -9.4080 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3369 -10.9430 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3370 -11.6370 -3.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3371 -12.8530 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3372 -11.7880 -4.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3373 -12.9430 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3374 -12.3100 -5.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3375 -10.5710 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3376 -9.8970 -6.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3377 -11.4310 -6.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3378 -12.7020 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3379 -11.6080 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3380 -13.9190 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3381 -13.7980 1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3382 -15.2870 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3383 -16.2600 0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3384 -15.4380 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3385 -16.5330 -2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3386 -14.2210 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3387 -14.3730 -4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3388 -14.5240 -5.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3389 1 11 2 0 0 0 0 3390 1 3 1 0 0 0 0 3391 1 2 1 0 0 0 0 3392 3 4 1 0 0 0 0 3393 3 5 2 0 0 0 0 3394 5 7 1 0 0 0 0 3395 5 6 1 0 0 0 0 3396 7 9 2 0 0 0 0 3397 7 8 1 0 0 0 0 3398 8 13 2 0 0 0 0 3399 8 28 1 0 0 0 0 3400 9 11 1 0 0 0 0 3401 9 10 1 0 0 0 0 3402 11 12 1 0 0 0 0 3403 13 14 1 0 0 0 0 3404 14 15 1 0 0 0 0 3405 14 27 1 0 0 0 0 3406 15 17 1 0 0 0 0 3407 15 16 1 0 0 0 0 3408 15 18 1 0 0 0 0 3409 18 20 1 0 0 0 0 3410 18 19 1 0 0 0 0 3411 18 25 1 0 0 0 0 3412 20 22 1 0 0 0 0 3413 20 21 1 0 0 0 0 3414 20 23 1 0 0 0 0 3415 23 45 1 0 0 0 0 3416 23 24 1 0 0 0 0 3417 23 56 1 0 0 0 0 3418 25 26 1 0 0 0 0 3419 27 29 1 0 0 0 0 3420 27 28 2 0 0 0 0 3421 28 36 1 0 0 0 0 3422 29 31 1 0 0 0 0 3423 29 30 1 0 0 0 0 3424 29 32 1 0 0 0 0 3425 32 34 1 0 0 0 0 3426 32 33 1 0 0 0 0 3427 32 35 1 0 0 0 0 3428 35 36 1 0 0 0 0 3429 35 39 1 0 0 0 0 3430 36 37 1 0 0 0 0 3431 36 38 1 0 0 0 0 3432 39 40 1 0 0 0 0 3433 39 44 2 0 0 0 0 3434 40 42 1 0 0 0 0 3435 40 41 1 0 0 0 0 3436 40 43 1 0 0 0 0 3437 45 47 1 0 0 0 0 3438 45 46 1 0 0 0 0 3439 45 48 1 0 0 0 0 3440 48 50 1 0 0 0 0 3441 48 49 1 0 0 0 0 3442 48 51 1 0 0 0 0 3443 51 52 1 0 0 0 0 3444 51 53 1 0 0 0 0 3445 52 59 1 0 0 0 0 3446 52 67 2 0 0 0 0 3447 53 55 1 0 0 0 0 3448 53 54 1 0 0 0 0 3449 53 56 1 0 0 0 0 3450 56 57 1 0 0 0 0 3451 56 58 1 0 0 0 0 3452 59 60 1 0 0 0 0 3453 59 61 2 0 0 0 0 3454 61 62 1 0 0 0 0 3455 61 63 1 0 0 0 0 3456 63 64 1 0 0 0 0 3457 63 65 2 0 0 0 0 3458 65 66 1 0 0 0 0 3459 65 67 1 0 0 0 0 3460 67 68 1 0 0 0 0 3461 68 69 3 0 0 0 0 3462M CHG 1 23 1 3463M END 3464> <ID> 3465Edw_3d 3466 3467> <Cathepsin L nM> 346820000 3469 3470> <Cathepsin B nM> 347120000 3472 3473> <FP:MACCS> 347427 41 49 52 54 62 65 75 79 80 82 83 85 86 87 90 91 92 94 95 96 97 98 100 104 105 107 108 110 111 116 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 3475 3476$$$$ 3477Edw_3e 3478 MOE2005 2D 3479 3480 68 72 0 0 1 0 0 0 0 0999 V2000 3481 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3482 0.7450 1.3020 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3483 -1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3484 -2.1040 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3485 -2.2450 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3486 -3.4450 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3487 -1.4900 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3488 -2.2360 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3489 0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3490 0.6130 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3491 0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3492 1.9550 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3493 -3.7270 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3494 -4.0340 -5.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3495 -5.4020 -6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3496 -4.7270 -7.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3497 -6.2620 -6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3498 -6.6180 -5.2740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3499 -6.6180 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3500 -7.9860 -5.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3501 -7.3120 -6.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3502 -8.8470 -6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3503 -9.2030 -5.0120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3504 -9.2030 -6.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3505 -6.4670 -3.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3506 -5.3720 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3507 -2.7320 -6.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3508 -1.6210 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3509 -2.4150 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3510 -3.6140 -7.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3511 -2.5770 -8.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3512 -0.9860 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3513 -1.5460 -9.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3514 -0.0380 -8.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3515 0.1250 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3516 -0.1920 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3517 -0.0300 -4.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3518 1.0070 -5.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3519 -10.5710 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3520 -9.8970 -6.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3521 -11.4310 -6.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3522 -11.7880 -4.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3523 -12.3100 -5.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3524 -12.9430 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3525 -11.6370 -3.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3526 -12.8530 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3527 -10.2680 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3528 -10.9430 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3529 -9.4080 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3530 -9.0520 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3531 -7.8970 -3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3532 -8.5300 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3533 -12.7020 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3534 -11.6080 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3535 -13.9190 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3536 -13.7980 1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3537 -15.2870 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3538 -16.2600 0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3539 -15.4380 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3540 -16.5330 -2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3541 -14.2210 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3542 -14.3730 -4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3543 -14.5240 -5.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3544 1.5530 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3545 1.8700 -9.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3546 0.9810 -9.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3547 3.0130 -9.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3548 2.6640 -6.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3549 1 11 2 0 0 0 0 3550 1 3 1 0 0 0 0 3551 1 2 1 0 0 0 0 3552 3 4 1 0 0 0 0 3553 3 5 2 0 0 0 0 3554 5 7 1 0 0 0 0 3555 5 6 1 0 0 0 0 3556 7 9 2 0 0 0 0 3557 7 8 1 0 0 0 0 3558 8 13 2 0 0 0 0 3559 8 28 1 0 0 0 0 3560 9 11 1 0 0 0 0 3561 9 10 1 0 0 0 0 3562 11 12 1 0 0 0 0 3563 13 14 1 0 0 0 0 3564 14 15 1 0 0 0 0 3565 14 27 1 0 0 0 0 3566 15 17 1 0 0 0 0 3567 15 16 1 0 0 0 0 3568 15 18 1 0 0 0 0 3569 18 20 1 0 0 0 0 3570 18 19 1 0 0 0 0 3571 18 25 1 0 0 0 0 3572 20 22 1 0 0 0 0 3573 20 21 1 0 0 0 0 3574 20 23 1 0 0 0 0 3575 23 39 1 0 0 0 0 3576 23 24 1 0 0 0 0 3577 23 50 1 0 0 0 0 3578 25 26 1 0 0 0 0 3579 27 29 1 0 0 0 0 3580 27 28 2 0 0 0 0 3581 28 36 1 0 0 0 0 3582 29 31 1 0 0 0 0 3583 29 30 1 0 0 0 0 3584 29 32 1 0 0 0 0 3585 32 34 1 0 0 0 0 3586 32 33 1 0 0 0 0 3587 32 35 1 0 0 0 0 3588 35 36 1 0 0 0 0 3589 35 64 1 0 0 0 0 3590 36 37 1 0 0 0 0 3591 36 38 1 0 0 0 0 3592 39 41 1 0 0 0 0 3593 39 40 1 0 0 0 0 3594 39 42 1 0 0 0 0 3595 42 44 1 0 0 0 0 3596 42 43 1 0 0 0 0 3597 42 45 1 0 0 0 0 3598 45 46 1 0 0 0 0 3599 45 47 1 0 0 0 0 3600 46 53 1 0 0 0 0 3601 46 61 2 0 0 0 0 3602 47 49 1 0 0 0 0 3603 47 48 1 0 0 0 0 3604 47 50 1 0 0 0 0 3605 50 51 1 0 0 0 0 3606 50 52 1 0 0 0 0 3607 53 54 1 0 0 0 0 3608 53 55 2 0 0 0 0 3609 55 56 1 0 0 0 0 3610 55 57 1 0 0 0 0 3611 57 58 1 0 0 0 0 3612 57 59 2 0 0 0 0 3613 59 60 1 0 0 0 0 3614 59 61 1 0 0 0 0 3615 61 62 1 0 0 0 0 3616 62 63 3 0 0 0 0 3617 64 65 1 0 0 0 0 3618 64 68 2 0 0 0 0 3619 65 66 1 0 0 0 0 3620 65 67 1 0 0 0 0 3621M CHG 1 23 1 3622M END 3623> <ID> 3624Edw_3e 3625 3626> <Cathepsin L nM> 362720000 3628 3629> <Cathepsin B nM> 363020000 3631 3632> <FP:MACCS> 363327 37 41 49 52 54 62 65 75 77 79 80 82 83 84 85 86 87 90 91 94 95 96 97 98 100 104 105 106 107 110 111 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 161 162 163 164 165 3634 3635$$$$ 3636Edw_3f 3637 MOE2005 2D 3638 3639 70 74 0 0 1 0 0 0 0 0999 V2000 3640 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3641 0.7550 1.2960 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3642 -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3643 -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3644 -2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3645 -3.4550 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3646 -1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3647 -2.2660 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3648 -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3649 0.5850 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3650 0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3651 1.9450 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3652 -3.7580 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3653 -4.0760 -5.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3654 -5.4490 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3655 -4.7820 -7.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3656 -6.3150 -6.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3657 -6.6590 -5.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3658 -6.6590 -6.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3659 -8.0320 -5.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3660 -7.3650 -6.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3661 -8.8980 -6.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3662 -9.2420 -4.9400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3663 -9.5520 -6.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3664 -6.4960 -3.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3665 -7.4640 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3666 -2.7800 -6.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3667 -1.6610 -5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3668 -2.4740 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3669 -3.6740 -7.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3670 -2.6460 -8.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3671 -1.0500 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3672 -1.6170 -9.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3673 -0.1070 -8.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3674 0.0690 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3675 -0.2370 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3676 -0.0650 -4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3677 0.9630 -5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3678 -10.6140 -5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3679 -9.9470 -6.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3680 -11.4810 -6.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3681 -11.8240 -4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3682 -12.3550 -5.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3683 -12.4000 -4.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3684 -11.6610 -3.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3685 -12.8710 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3686 -10.2890 -2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3687 -10.9560 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3688 -9.4220 -1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3689 -9.0790 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3690 -7.9260 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3691 -8.5480 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3692 -12.7080 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3693 -11.6100 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3694 -13.9180 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3695 -13.7880 1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3696 -15.2910 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3697 -16.2590 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3698 -15.4540 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3699 -16.5520 -2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3700 -14.2440 -2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3701 -14.4070 -4.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3702 -15.6000 -4.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3703 -14.5370 -5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3704 -13.8100 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3705 1.4940 -7.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3706 1.8000 -9.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3707 0.9050 -9.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3708 2.9400 -9.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3709 2.6130 -6.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3710 1 11 2 0 0 0 0 3711 1 3 1 0 0 0 0 3712 1 2 1 0 0 0 0 3713 3 4 1 0 0 0 0 3714 3 5 2 0 0 0 0 3715 5 7 1 0 0 0 0 3716 5 6 1 0 0 0 0 3717 7 9 2 0 0 0 0 3718 7 8 1 0 0 0 0 3719 8 13 2 0 0 0 0 3720 8 28 1 0 0 0 0 3721 9 11 1 0 0 0 0 3722 9 10 1 0 0 0 0 3723 11 12 1 0 0 0 0 3724 13 14 1 0 0 0 0 3725 14 15 1 0 0 0 0 3726 14 27 1 0 0 0 0 3727 15 17 1 0 0 0 0 3728 15 16 1 0 0 0 0 3729 15 18 1 0 0 0 0 3730 18 20 1 0 0 0 0 3731 18 19 1 0 0 0 0 3732 18 25 1 0 0 0 0 3733 20 22 1 0 0 0 0 3734 20 21 1 0 0 0 0 3735 20 23 1 0 0 0 0 3736 23 39 1 0 0 0 0 3737 23 24 1 0 0 0 0 3738 23 50 1 0 0 0 0 3739 25 26 1 0 0 0 0 3740 27 29 1 0 0 0 0 3741 27 28 2 0 0 0 0 3742 28 36 1 0 0 0 0 3743 29 31 1 0 0 0 0 3744 29 30 1 0 0 0 0 3745 29 32 1 0 0 0 0 3746 32 34 1 0 0 0 0 3747 32 33 1 0 0 0 0 3748 32 35 1 0 0 0 0 3749 35 36 1 0 0 0 0 3750 35 66 1 0 0 0 0 3751 36 37 1 0 0 0 0 3752 36 38 1 0 0 0 0 3753 39 41 1 0 0 0 0 3754 39 40 1 0 0 0 0 3755 39 42 1 0 0 0 0 3756 42 44 1 0 0 0 0 3757 42 43 1 0 0 0 0 3758 42 45 1 0 0 0 0 3759 45 46 1 0 0 0 0 3760 45 47 1 0 0 0 0 3761 46 53 1 0 0 0 0 3762 46 61 2 0 0 0 0 3763 47 49 1 0 0 0 0 3764 47 48 1 0 0 0 0 3765 47 50 1 0 0 0 0 3766 50 51 1 0 0 0 0 3767 50 52 1 0 0 0 0 3768 53 54 1 0 0 0 0 3769 53 55 2 0 0 0 0 3770 55 56 1 0 0 0 0 3771 55 57 1 0 0 0 0 3772 57 58 1 0 0 0 0 3773 57 59 2 0 0 0 0 3774 59 60 1 0 0 0 0 3775 59 61 1 0 0 0 0 3776 61 62 1 0 0 0 0 3777 62 64 1 0 0 0 0 3778 62 63 1 0 0 0 0 3779 62 65 1 0 0 0 0 3780 66 67 1 0 0 0 0 3781 66 70 2 0 0 0 0 3782 67 68 1 0 0 0 0 3783 67 69 1 0 0 0 0 3784M CHG 1 23 1 3785M END 3786> <ID> 3787Edw_3f 3788 3789> <Cathepsin L nM> 379020000 3791 3792> <Cathepsin B nM> 379320000 3794 3795> <FP:MACCS> 379627 37 49 52 54 62 65 75 77 79 80 82 83 84 85 86 87 90 91 94 95 96 97 98 100 104 105 106 107 108 110 111 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 3797 3798$$$$ 3799Oue12h 3800 MOE2005 2D 3801 3802 41 42 0 0 1 0 0 0 0 0999 V2000 3803 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3804 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3805 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3806 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3807 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3808 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3809 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3810 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3811 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3812 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3813 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3814 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3815 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3816 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3817 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3818 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3819 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3820 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3821 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3822 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3823 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3824 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3825 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3826 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3827 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3828 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3829 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3830 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3831 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3832 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3833 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3834 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3835 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3836 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3837 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3838 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3839 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3840 14.2520 -1.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3841 14.8540 -2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3842 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3843 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3844 1 2 3 0 0 0 0 3845 2 3 1 0 0 0 0 3846 3 5 1 0 0 0 0 3847 3 4 1 0 0 0 0 3848 3 6 1 0 0 0 0 3849 6 7 1 0 0 0 0 3850 6 8 1 0 0 0 0 3851 8 9 1 0 0 0 0 3852 8 11 2 0 0 0 0 3853 9 12 1 0 0 0 0 3854 9 10 1 0 0 0 0 3855 9 28 1 0 0 0 0 3856 12 18 1 0 0 0 0 3857 12 13 1 0 0 0 0 3858 12 19 1 0 0 0 0 3859 13 15 1 0 0 0 0 3860 13 14 1 0 0 0 0 3861 13 16 1 0 0 0 0 3862 16 17 1 0 0 0 0 3863 17 31 1 0 0 0 0 3864 17 40 2 0 0 0 0 3865 19 21 1 0 0 0 0 3866 19 20 1 0 0 0 0 3867 19 22 1 0 0 0 0 3868 22 24 1 0 0 0 0 3869 22 23 1 0 0 0 0 3870 22 25 1 0 0 0 0 3871 25 27 1 0 0 0 0 3872 25 26 1 0 0 0 0 3873 25 28 1 0 0 0 0 3874 28 29 1 0 0 0 0 3875 28 30 1 0 0 0 0 3876 31 32 1 0 0 0 0 3877 31 33 2 0 0 0 0 3878 33 34 1 0 0 0 0 3879 33 35 1 0 0 0 0 3880 35 36 1 0 0 0 0 3881 35 37 2 0 0 0 0 3882 37 38 1 0 0 0 0 3883 37 40 1 0 0 0 0 3884 38 39 1 0 0 0 0 3885 40 41 1 0 0 0 0 3886M END 3887> <ID> 3888Oue12h 3889 3890> <Cathepsin L nM> 389135700 3892 3893> <Cathepsin B nM> 389418480 3895 3896> <FP:MACCS> 389741 59 64 79 81 82 88 90 91 92 100 110 111 113 117 118 128 129 131 138 139 142 143 145 147 150 151 152 153 154 155 156 157 158 159 161 162 163 164 165 3898 3899$$$$ 3900Ina12e 3901 MOE2005 2D 3902 3903 40 41 0 0 0 0 0 0 0 0999 V2000 3904 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3905 -0.7610 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3906 -0.0220 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3907 1.4780 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3908 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3909 1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3910 2.2610 -1.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3911 1.5220 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3912 2.2830 -3.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3913 1.5440 -5.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3914 3.4830 -3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3915 3.7390 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3916 4.5000 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3917 4.4780 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3918 5.9780 2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3919 6.7390 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3920 6.0000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3921 3.7170 3.9280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3922 6.7170 3.9540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3923 8.2390 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3924 9.0000 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3925 10.5000 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3926 8.2610 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3927 -0.5910 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3928 -1.9610 1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3929 -0.6310 3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3930 2.0690 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3931 0.5960 -1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3932 0.6090 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3933 3.9090 -1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3934 6.6080 -0.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3935 8.0200 2.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3936 9.3630 1.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3937 9.6000 -0.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3938 10.5100 -1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3939 11.7000 0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3940 10.4900 1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3941 7.2160 -0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3942 7.6690 -2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3943 9.3050 -1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3944 1 24 1 0 0 0 0 3945 1 6 2 0 0 0 0 3946 1 2 1 0 0 0 0 3947 2 25 1 0 0 0 0 3948 2 3 2 0 0 0 0 3949 3 4 1 0 0 0 0 3950 3 26 1 0 0 0 0 3951 4 5 2 0 0 0 0 3952 4 27 1 0 0 0 0 3953 5 6 1 0 0 0 0 3954 5 12 1 0 0 0 0 3955 6 7 1 0 0 0 0 3956 7 8 1 0 0 0 0 3957 8 28 1 0 0 0 0 3958 8 9 1 0 0 0 0 3959 8 29 1 0 0 0 0 3960 9 10 2 0 0 0 0 3961 9 11 1 0 0 0 0 3962 12 13 1 0 0 0 0 3963 12 14 2 0 0 0 0 3964 13 17 2 0 0 0 0 3965 13 30 1 0 0 0 0 3966 14 18 1 0 0 0 0 3967 14 15 1 0 0 0 0 3968 15 16 2 0 0 0 0 3969 15 19 1 0 0 0 0 3970 16 17 1 0 0 0 0 3971 16 20 1 0 0 0 0 3972 17 31 1 0 0 0 0 3973 20 32 1 0 0 0 0 3974 20 21 1 0 0 0 0 3975 20 33 1 0 0 0 0 3976 21 23 1 0 0 0 0 3977 21 22 1 0 0 0 0 3978 21 34 1 0 0 0 0 3979 22 36 1 0 0 0 0 3980 22 35 1 0 0 0 0 3981 22 37 1 0 0 0 0 3982 23 39 1 0 0 0 0 3983 23 38 1 0 0 0 0 3984 23 40 1 0 0 0 0 3985M END 3986> <ID> 3987Ina12e 3988 3989> <Cathepsin L nM> 399015000 3991 3992> <Cathepsin B nM> 399315000 3994 3995> <FP:MACCS> 399642 62 72 74 87 107 109 113 115 125 126 132 134 143 144 145 149 150 152 153 154 155 157 159 160 162 163 164 165 3997 3998$$$$ 3999Ina12d 4000 MOE2005 2D 4001 4002 37 38 0 0 0 0 0 0 0 0999 V2000 4003 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4004 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4005 -0.0010 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4006 1.4990 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4007 2.2500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4008 1.5000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4009 2.2500 -1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4010 1.5010 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4011 2.2520 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4012 1.5020 -5.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4013 3.4520 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4014 3.7500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4015 4.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4016 4.4990 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4017 5.9990 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4018 6.7500 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4019 6.0000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4020 3.7480 3.8990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4021 6.7480 3.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4022 8.2500 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4023 9.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4024 10.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4025 -0.6000 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4026 -1.9500 1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4027 -0.6020 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4028 2.0980 3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4029 0.5820 -1.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4030 0.5820 -3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4031 3.9000 -1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4032 6.6000 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4033 8.0410 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4034 9.3770 1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4035 7.8720 -0.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4036 9.2090 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4037 10.5000 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4038 11.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4039 10.5000 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4040 1 23 1 0 0 0 0 4041 1 6 2 0 0 0 0 4042 1 2 1 0 0 0 0 4043 2 24 1 0 0 0 0 4044 2 3 2 0 0 0 0 4045 3 4 1 0 0 0 0 4046 3 25 1 0 0 0 0 4047 4 5 2 0 0 0 0 4048 4 26 1 0 0 0 0 4049 5 6 1 0 0 0 0 4050 5 12 1 0 0 0 0 4051 6 7 1 0 0 0 0 4052 7 8 1 0 0 0 0 4053 8 27 1 0 0 0 0 4054 8 9 1 0 0 0 0 4055 8 28 1 0 0 0 0 4056 9 10 2 0 0 0 0 4057 9 11 1 0 0 0 0 4058 12 13 1 0 0 0 0 4059 12 14 2 0 0 0 0 4060 13 17 2 0 0 0 0 4061 13 29 1 0 0 0 0 4062 14 18 1 0 0 0 0 4063 14 15 1 0 0 0 0 4064 15 16 2 0 0 0 0 4065 15 19 1 0 0 0 0 4066 16 17 1 0 0 0 0 4067 16 20 1 0 0 0 0 4068 17 30 1 0 0 0 0 4069 20 31 1 0 0 0 0 4070 20 21 1 0 0 0 0 4071 20 32 1 0 0 0 0 4072 21 33 1 0 0 0 0 4073 21 22 1 0 0 0 0 4074 21 34 1 0 0 0 0 4075 22 36 1 0 0 0 0 4076 22 35 1 0 0 0 0 4077 22 37 1 0 0 0 0 4078M END 4079> <ID> 4080Ina12d 4081 4082> <Cathepsin L nM> 40835190 4084 4085> <Cathepsin B nM> 408615000 4087 4088> <FP:MACCS> 408942 62 72 87 107 109 113 114 115 125 126 132 134 143 144 145 147 150 152 153 154 155 157 159 160 162 163 164 165 4090 4091$$$$ 4092Ina_02 4093 MOE2005 2D 4094 4095 28 29 0 0 0 0 0 0 0 0999 V2000 4096 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4097 -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4098 -2.2410 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4099 -3.0000 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4100 -2.2590 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4101 -0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4102 -0.0180 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4103 1.4820 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4104 2.2230 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4105 3.7230 3.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4106 1.6160 4.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4107 -3.0180 2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4108 -2.2770 3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4109 -4.5180 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4110 -5.2770 3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4111 -4.5360 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4112 -3.0360 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4113 -5.2590 1.2620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4114 -6.7770 3.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4115 -5.2950 6.4580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4116 1.2000 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4117 -0.1340 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4118 -2.8340 -2.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4119 -4.2000 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4120 1.2820 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4121 2.6120 2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4122 -1.0770 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4123 -2.4440 6.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4124 1 21 1 0 0 0 0 4125 1 6 2 0 0 0 0 4126 1 2 1 0 0 0 0 4127 2 22 1 0 0 0 0 4128 2 3 2 0 0 0 0 4129 3 4 1 0 0 0 0 4130 3 23 1 0 0 0 0 4131 4 5 2 0 0 0 0 4132 4 24 1 0 0 0 0 4133 5 6 1 0 0 0 0 4134 5 12 1 0 0 0 0 4135 6 7 1 0 0 0 0 4136 7 8 1 0 0 0 0 4137 8 25 1 0 0 0 0 4138 8 9 1 0 0 0 0 4139 8 26 1 0 0 0 0 4140 9 10 2 0 0 0 0 4141 9 11 1 0 0 0 0 4142 12 13 1 0 0 0 0 4143 12 14 2 0 0 0 0 4144 13 17 2 0 0 0 0 4145 13 27 1 0 0 0 0 4146 14 18 1 0 0 0 0 4147 14 15 1 0 0 0 0 4148 15 16 2 0 0 0 0 4149 15 19 1 0 0 0 0 4150 16 17 1 0 0 0 0 4151 16 20 1 0 0 0 0 4152 17 28 1 0 0 0 0 4153M END 4154> <ID> 4155Ina_02 4156 4157> <Cathepsin L nM> 41581540 4159 4160> <Cathepsin B nM> 416115000 4162 4163> <FP:MACCS> 416442 62 72 87 107 109 113 125 126 132 134 143 144 145 150 152 153 154 155 157 159 162 163 164 165 4165 4166$$$$ 4167Tav_32 4168 MOE2005 2D 4169 4170 67 68 0 0 1 0 0 0 0 0999 V2000 4171 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4172 -1.4830 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4173 -0.7100 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4174 -1.8300 1.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4175 -0.4800 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4176 0.7900 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4177 0.5480 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4178 -0.0100 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4179 0.9870 -2.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4180 1.6650 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4181 -0.0300 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4182 1.1760 0.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4183 -1.9910 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4184 -1.4270 -1.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4185 -2.3980 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4186 -3.4030 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4187 -3.8090 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4188 -4.5320 -0.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4189 -2.8950 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4190 -2.4880 1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4191 -4.0240 1.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4192 1.5640 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4193 3.0640 2.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4194 3.6440 1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4195 3.8370 4.0230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4196 4.4370 5.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4197 3.1110 5.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4198 2.1780 4.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4199 2.2060 6.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4200 3.8850 6.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4201 4.7900 5.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4202 4.8180 7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4203 3.1590 7.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4204 2.2250 7.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4205 2.2540 8.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4206 3.9320 9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4207 4.9600 8.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4208 4.5510 10.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4209 2.9040 9.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4210 0.8380 4.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4211 5.3370 3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4212 6.1110 5.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4213 6.0630 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4214 7.5630 2.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4215 8.1820 3.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4216 8.2890 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4217 5.2890 1.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4218 9.7780 1.1590 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4219 10.8010 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4220 9.7960 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4221 11.2710 3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4222 12.2630 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4223 12.7000 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4224 11.5520 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4225 13.0500 -0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4226 13.8480 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4227 13.4220 1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4228 13.2870 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4229 14.1640 2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4230 14.1060 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4231 12.4100 3.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4232 10.0620 -0.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4233 11.1500 -0.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4234 8.7500 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4235 8.6030 -2.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4236 7.6540 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4237 6.4760 -0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4238 1 12 1 0 0 0 0 4239 1 11 1 0 0 0 0 4240 1 7 1 0 0 0 0 4241 1 2 1 0 0 0 0 4242 2 13 1 0 0 0 0 4243 2 3 1 0 0 0 0 4244 2 19 1 0 0 0 0 4245 3 5 1 0 0 0 0 4246 3 4 1 0 0 0 0 4247 3 6 1 0 0 0 0 4248 6 22 1 0 0 0 0 4249 7 9 1 0 0 0 0 4250 7 8 1 0 0 0 0 4251 7 10 1 0 0 0 0 4252 13 15 1 0 0 0 0 4253 13 14 1 0 0 0 0 4254 13 16 1 0 0 0 0 4255 16 18 1 0 0 0 0 4256 16 17 1 0 0 0 0 4257 16 19 1 0 0 0 0 4258 19 20 1 0 0 0 0 4259 19 21 1 0 0 0 0 4260 22 23 1 0 0 0 0 4261 22 40 2 0 0 0 0 4262 23 24 1 0 0 0 0 4263 23 25 1 0 0 0 0 4264 25 27 1 0 0 0 0 4265 25 26 1 0 0 0 0 4266 25 41 1 0 0 0 0 4267 27 29 1 0 0 0 0 4268 27 28 1 0 0 0 0 4269 27 30 1 0 0 0 0 4270 30 32 1 0 0 0 0 4271 30 31 1 0 0 0 0 4272 30 33 1 0 0 0 0 4273 33 35 1 0 0 0 0 4274 33 34 1 0 0 0 0 4275 33 36 1 0 0 0 0 4276 36 38 1 0 0 0 0 4277 36 37 1 0 0 0 0 4278 36 39 1 0 0 0 0 4279 41 42 2 0 0 0 0 4280 41 43 1 0 0 0 0 4281 43 44 1 0 0 0 0 4282 43 47 2 0 0 0 0 4283 44 45 1 0 0 0 0 4284 44 46 1 0 0 0 0 4285 46 48 2 0 0 0 0 4286 46 66 1 0 0 0 0 4287 48 49 1 0 0 0 0 4288 48 62 1 0 0 0 0 4289 49 51 1 0 0 0 0 4290 49 50 1 0 0 0 0 4291 49 52 1 0 0 0 0 4292 52 57 1 0 0 0 0 4293 52 53 1 0 0 0 0 4294 52 58 1 0 0 0 0 4295 53 55 1 0 0 0 0 4296 53 54 1 0 0 0 0 4297 53 56 1 0 0 0 0 4298 58 60 1 0 0 0 0 4299 58 59 1 0 0 0 0 4300 58 61 1 0 0 0 0 4301 62 63 1 0 0 0 0 4302 62 64 1 0 0 0 0 4303 64 65 1 0 0 0 0 4304 64 66 2 0 0 0 0 4305 66 67 1 0 0 0 0 4306M CHG 1 48 1 4307M END 4308> <ID> 4309Tav_32 4310 4311> <Cathepsin L nM> 431212920 4313 4314> <Cathepsin B nM> 431512920 4316 4317> <FP:MACCS> 431811 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165 4319 4320$$$$ 4321Tav_35 4322 MOE2005 2D 4323 4324 73 74 0 0 1 0 0 0 0 0999 V2000 4325 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4326 -0.7400 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4327 -1.6620 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4328 -0.6020 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4329 -2.0320 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4330 -3.1480 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4331 1.5000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4332 1.5050 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4333 2.7000 0.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4334 1.4900 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4335 -1.1310 0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4336 0.1990 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4337 -1.7200 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4338 -2.6280 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4339 -2.5040 -3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4340 -0.5840 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4341 -1.3680 -4.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4342 0.3240 -4.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4343 0.3960 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4344 0.7880 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4345 1.3040 -3.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4346 -4.0700 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4347 -5.5560 0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4348 -6.0060 -0.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4349 -6.4780 1.8290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4350 -5.3190 2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4351 -5.9150 3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4352 -4.8980 2.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4353 -5.1120 4.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4354 -6.8380 4.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4355 -7.6410 3.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4356 -7.8550 5.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4357 -6.2740 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4358 -5.2570 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4359 -5.4710 6.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4360 -7.1970 6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4361 -6.2510 7.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4362 -7.9350 7.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4363 -8.1430 6.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4364 -3.5070 2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4365 -7.9640 1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4366 -8.8860 2.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4367 -8.5270 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4368 -10.0130 0.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4369 -10.7510 0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4370 -10.5760 -1.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4371 -7.6050 -0.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4372 -12.0320 -1.7280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4373 -13.1800 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4374 -12.2600 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4375 -14.5900 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4376 -13.9910 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4377 -15.0500 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4378 -15.7380 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4379 -16.8860 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4380 -16.5000 1.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4381 -17.8050 1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4382 -17.2720 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4383 -14.7730 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4384 -14.3140 0.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4385 -14.0010 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4386 -15.2320 1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4387 -16.7030 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4388 -17.1620 -1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4389 -17.4750 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4390 -16.2440 -1.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4391 -13.4790 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4392 -12.1370 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4393 -13.1560 -3.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4394 -10.7470 -3.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4395 -10.4580 -4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4396 -9.7820 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4397 -8.5850 -2.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4398 1 12 1 0 0 0 0 4399 1 11 1 0 0 0 0 4400 1 7 1 0 0 0 0 4401 1 2 1 0 0 0 0 4402 2 13 1 0 0 0 0 4403 2 3 1 0 0 0 0 4404 2 19 1 0 0 0 0 4405 3 5 1 0 0 0 0 4406 3 4 1 0 0 0 0 4407 3 6 1 0 0 0 0 4408 6 22 1 0 0 0 0 4409 7 9 1 0 0 0 0 4410 7 8 1 0 0 0 0 4411 7 10 1 0 0 0 0 4412 13 15 1 0 0 0 0 4413 13 14 1 0 0 0 0 4414 13 16 1 0 0 0 0 4415 16 18 1 0 0 0 0 4416 16 17 1 0 0 0 0 4417 16 19 1 0 0 0 0 4418 19 20 1 0 0 0 0 4419 19 21 1 0 0 0 0 4420 22 23 1 0 0 0 0 4421 22 40 2 0 0 0 0 4422 23 24 1 0 0 0 0 4423 23 25 1 0 0 0 0 4424 25 27 1 0 0 0 0 4425 25 26 1 0 0 0 0 4426 25 41 1 0 0 0 0 4427 27 29 1 0 0 0 0 4428 27 28 1 0 0 0 0 4429 27 30 1 0 0 0 0 4430 30 32 1 0 0 0 0 4431 30 31 1 0 0 0 0 4432 30 33 1 0 0 0 0 4433 33 35 1 0 0 0 0 4434 33 34 1 0 0 0 0 4435 33 36 1 0 0 0 0 4436 36 38 1 0 0 0 0 4437 36 37 1 0 0 0 0 4438 36 39 1 0 0 0 0 4439 41 42 2 0 0 0 0 4440 41 43 1 0 0 0 0 4441 43 44 1 0 0 0 0 4442 43 47 2 0 0 0 0 4443 44 45 1 0 0 0 0 4444 44 46 1 0 0 0 0 4445 46 48 2 0 0 0 0 4446 46 72 1 0 0 0 0 4447 48 49 1 0 0 0 0 4448 48 68 1 0 0 0 0 4449 49 51 1 0 0 0 0 4450 49 50 1 0 0 0 0 4451 49 67 1 0 0 0 0 4452 51 53 1 0 0 0 0 4453 51 52 1 0 0 0 0 4454 51 54 1 0 0 0 0 4455 54 59 1 0 0 0 0 4456 54 55 1 0 0 0 0 4457 54 63 1 0 0 0 0 4458 55 57 1 0 0 0 0 4459 55 56 1 0 0 0 0 4460 55 58 1 0 0 0 0 4461 59 61 1 0 0 0 0 4462 59 60 1 0 0 0 0 4463 59 62 1 0 0 0 0 4464 63 65 1 0 0 0 0 4465 63 64 1 0 0 0 0 4466 63 66 1 0 0 0 0 4467 68 69 1 0 0 0 0 4468 68 70 1 0 0 0 0 4469 70 71 1 0 0 0 0 4470 70 72 2 0 0 0 0 4471 72 73 1 0 0 0 0 4472M CHG 1 48 1 4473M END 4474> <ID> 4475Tav_35 4476 4477> <Cathepsin L nM> 447811360 4479 4480> <Cathepsin B nM> 448112780 4482 4483> <FP:MACCS> 448411 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165 4485 4486$$$$ 4487Tav_29 4488 MOE2005 2D 4489 4490 58 59 0 0 1 0 0 0 0 0999 V2000 4491 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4492 -0.2160 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4493 1.2380 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4494 0.7460 0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4495 2.2300 0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4496 2.2840 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4497 -1.1780 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4498 -1.5490 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4499 -2.1200 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4500 -0.4340 -1.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4501 1.1400 0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4502 0.5680 -1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4503 -1.7140 1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4504 -1.7450 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4505 -2.9120 1.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4506 -1.6360 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4507 -2.8350 3.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4508 -1.5740 4.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4509 -0.1380 2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4510 1.0600 2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4511 -0.0760 4.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4512 3.7380 1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4513 4.1460 0.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4514 3.3090 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4515 5.6000 0.0100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4516 4.7520 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4517 6.0080 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4518 7.0890 -0.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4519 6.7100 -2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4520 4.9620 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4521 4.2600 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4522 3.8810 -3.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4523 5.3700 -3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4524 6.4500 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4525 6.0710 -4.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4526 4.3240 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4527 3.4640 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4528 3.4870 -5.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4529 5.1840 -5.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4530 4.7840 2.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4531 6.6460 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4532 6.2380 2.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4533 8.1000 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4534 9.1460 1.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4535 8.8200 2.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4536 10.6000 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4537 8.5080 -0.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4538 11.7530 2.3830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4539 11.6740 3.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4540 13.0220 1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4541 14.4150 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4542 14.8600 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4543 15.5300 2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4544 13.9700 3.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4545 12.6540 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4546 13.4220 -0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4547 11.1570 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4548 10.5170 -0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4549 1 12 1 0 0 0 0 4550 1 11 1 0 0 0 0 4551 1 7 1 0 0 0 0 4552 1 2 1 0 0 0 0 4553 2 13 1 0 0 0 0 4554 2 3 1 0 0 0 0 4555 2 19 1 0 0 0 0 4556 3 5 1 0 0 0 0 4557 3 4 1 0 0 0 0 4558 3 6 1 0 0 0 0 4559 6 22 1 0 0 0 0 4560 7 9 1 0 0 0 0 4561 7 8 1 0 0 0 0 4562 7 10 1 0 0 0 0 4563 13 15 1 0 0 0 0 4564 13 14 1 0 0 0 0 4565 13 16 1 0 0 0 0 4566 16 18 1 0 0 0 0 4567 16 17 1 0 0 0 0 4568 16 19 1 0 0 0 0 4569 19 20 1 0 0 0 0 4570 19 21 1 0 0 0 0 4571 22 23 1 0 0 0 0 4572 22 40 2 0 0 0 0 4573 23 24 1 0 0 0 0 4574 23 25 1 0 0 0 0 4575 25 27 1 0 0 0 0 4576 25 26 1 0 0 0 0 4577 25 41 1 0 0 0 0 4578 27 29 1 0 0 0 0 4579 27 28 1 0 0 0 0 4580 27 30 1 0 0 0 0 4581 30 32 1 0 0 0 0 4582 30 31 1 0 0 0 0 4583 30 33 1 0 0 0 0 4584 33 35 1 0 0 0 0 4585 33 34 1 0 0 0 0 4586 33 36 1 0 0 0 0 4587 36 38 1 0 0 0 0 4588 36 37 1 0 0 0 0 4589 36 39 1 0 0 0 0 4590 41 42 2 0 0 0 0 4591 41 43 1 0 0 0 0 4592 43 44 1 0 0 0 0 4593 43 47 2 0 0 0 0 4594 44 45 1 0 0 0 0 4595 44 46 1 0 0 0 0 4596 46 48 2 0 0 0 0 4597 46 57 1 0 0 0 0 4598 48 49 1 0 0 0 0 4599 48 50 1 0 0 0 0 4600 50 51 1 0 0 0 0 4601 50 55 1 0 0 0 0 4602 51 53 1 0 0 0 0 4603 51 52 1 0 0 0 0 4604 51 54 1 0 0 0 0 4605 55 56 1 0 0 0 0 4606 55 57 2 0 0 0 0 4607 57 58 1 0 0 0 0 4608M CHG 1 48 1 4609M END 4610> <ID> 4611Tav_29 4612 4613> <Cathepsin L nM> 4614129.2 4615 4616> <Cathepsin B nM> 461712631 4618 4619> <FP:MACCS> 462011 23 38 43 49 52 53 65 66 69 72 75 77 79 80 83 90 91 92 93 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 164 165 4621 4622$$$$ 4623Tav_30 4624 MOE2005 2D 4625 4626 61 62 0 0 1 0 0 0 0 0999 V2000 4627 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4628 -1.4840 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4629 -0.7110 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4630 -1.8310 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4631 -0.4820 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4632 0.7890 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4633 0.5500 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4634 -0.0090 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4635 0.9890 -2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4636 1.6660 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4637 -0.0310 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4638 1.1760 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4639 -2.8950 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4640 -2.4890 1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4641 -4.0240 1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4642 -3.4020 -0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4643 -4.5320 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4644 -3.8080 -1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4645 -1.9910 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4646 -1.4260 -1.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4647 -2.3960 -2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4648 1.5620 2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4649 3.0620 2.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4650 3.6430 1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4651 3.8340 4.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4652 4.4340 5.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4653 3.1080 5.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4654 2.1750 4.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4655 2.2020 6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4656 3.8800 6.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4657 4.7860 5.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4658 4.8130 7.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4659 3.1530 7.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4660 2.2210 7.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4661 2.2480 8.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4662 3.9260 9.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4663 4.9550 8.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4664 4.5440 10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4665 2.8980 9.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4666 0.8350 4.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4667 5.3340 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4668 6.1070 5.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4669 6.0610 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4670 7.5610 2.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4671 8.1790 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4672 8.2880 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4673 5.2880 1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4674 9.7770 1.1660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4675 10.8000 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4676 9.7940 2.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4677 11.2690 3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4678 12.2610 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4679 11.9910 0.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4680 13.4310 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4681 12.5320 3.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4682 10.0630 -0.3070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4683 11.1500 -0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4684 8.7510 -1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4685 8.6040 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4686 7.6540 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4687 6.4760 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4688 1 12 1 0 0 0 0 4689 1 11 1 0 0 0 0 4690 1 7 1 0 0 0 0 4691 1 2 1 0 0 0 0 4692 2 13 1 0 0 0 0 4693 2 3 1 0 0 0 0 4694 2 19 1 0 0 0 0 4695 3 5 1 0 0 0 0 4696 3 4 1 0 0 0 0 4697 3 6 1 0 0 0 0 4698 6 22 1 0 0 0 0 4699 7 9 1 0 0 0 0 4700 7 8 1 0 0 0 0 4701 7 10 1 0 0 0 0 4702 13 15 1 0 0 0 0 4703 13 14 1 0 0 0 0 4704 13 16 1 0 0 0 0 4705 16 18 1 0 0 0 0 4706 16 17 1 0 0 0 0 4707 16 19 1 0 0 0 0 4708 19 20 1 0 0 0 0 4709 19 21 1 0 0 0 0 4710 22 23 1 0 0 0 0 4711 22 40 2 0 0 0 0 4712 23 24 1 0 0 0 0 4713 23 25 1 0 0 0 0 4714 25 27 1 0 0 0 0 4715 25 26 1 0 0 0 0 4716 25 41 1 0 0 0 0 4717 27 29 1 0 0 0 0 4718 27 28 1 0 0 0 0 4719 27 30 1 0 0 0 0 4720 30 32 1 0 0 0 0 4721 30 31 1 0 0 0 0 4722 30 33 1 0 0 0 0 4723 33 35 1 0 0 0 0 4724 33 34 1 0 0 0 0 4725 33 36 1 0 0 0 0 4726 36 38 1 0 0 0 0 4727 36 37 1 0 0 0 0 4728 36 39 1 0 0 0 0 4729 41 42 2 0 0 0 0 4730 41 43 1 0 0 0 0 4731 43 44 1 0 0 0 0 4732 43 47 2 0 0 0 0 4733 44 45 1 0 0 0 0 4734 44 46 1 0 0 0 0 4735 46 48 2 0 0 0 0 4736 46 60 1 0 0 0 0 4737 48 49 1 0 0 0 0 4738 48 56 1 0 0 0 0 4739 49 51 1 0 0 0 0 4740 49 50 1 0 0 0 0 4741 49 52 1 0 0 0 0 4742 52 54 1 0 0 0 0 4743 52 53 1 0 0 0 0 4744 52 55 1 0 0 0 0 4745 56 57 1 0 0 0 0 4746 56 58 1 0 0 0 0 4747 58 59 1 0 0 0 0 4748 58 60 2 0 0 0 0 4749 60 61 1 0 0 0 0 4750M CHG 1 48 1 4751M END 4752> <ID> 4753Tav_30 4754 4755> <Cathepsin L nM> 475612480 4757 4758> <Cathepsin B nM> 475912480 4760 4761> <FP:MACCS> 476211 23 38 49 52 53 54 65 66 69 72 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165 4763 4764$$$$ 4765Tav_31 4766 MOE2005 2D 4767 4768 64 65 0 0 1 0 0 0 0 0999 V2000 4769 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4770 0.7520 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4771 1.6630 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4772 0.5980 0.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4773 2.0230 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4774 3.1510 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4775 -1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4776 -1.5020 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4777 -2.7000 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4778 -1.4990 -0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4779 1.1270 0.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4780 -0.2100 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4781 -0.3750 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4782 -0.7710 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4783 -1.2760 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4784 0.6160 -3.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4785 -0.2850 -4.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4786 1.4080 -4.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4787 1.7420 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4788 2.6440 -1.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4789 2.5350 -3.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4790 4.0620 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4791 5.5500 0.6970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4792 6.0100 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4793 6.4610 1.8880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4794 5.3020 2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4795 5.8850 3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4796 4.8740 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4797 5.0730 4.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4798 6.7970 4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4799 7.6090 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4800 7.8080 5.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4801 6.2210 5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4802 5.2100 5.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4803 5.4090 6.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4804 7.1320 7.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4805 8.0850 6.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4806 7.8620 7.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4807 6.1790 7.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4808 3.4860 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4809 7.9490 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4810 8.8600 2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4811 8.5240 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4812 10.0120 0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4813 10.7410 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4814 10.5880 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4815 7.6130 -0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4816 12.0470 -1.6170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4817 13.1860 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4818 14.0350 0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4819 14.6010 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4820 14.2020 -2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4821 15.7330 -1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4822 15.0000 -0.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4823 12.9110 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4824 14.0900 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4825 12.6900 2.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4826 11.7310 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4827 12.1670 -3.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4828 13.1910 -3.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4829 10.7820 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4830 10.5030 -4.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4831 9.8060 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4832 8.6100 -2.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4833 1 12 1 0 0 0 0 4834 1 11 1 0 0 0 0 4835 1 7 1 0 0 0 0 4836 1 2 1 0 0 0 0 4837 2 13 1 0 0 0 0 4838 2 3 1 0 0 0 0 4839 2 19 1 0 0 0 0 4840 3 5 1 0 0 0 0 4841 3 4 1 0 0 0 0 4842 3 6 1 0 0 0 0 4843 6 22 1 0 0 0 0 4844 7 9 1 0 0 0 0 4845 7 8 1 0 0 0 0 4846 7 10 1 0 0 0 0 4847 13 15 1 0 0 0 0 4848 13 14 1 0 0 0 0 4849 13 16 1 0 0 0 0 4850 16 18 1 0 0 0 0 4851 16 17 1 0 0 0 0 4852 16 19 1 0 0 0 0 4853 19 20 1 0 0 0 0 4854 19 21 1 0 0 0 0 4855 22 23 1 0 0 0 0 4856 22 40 2 0 0 0 0 4857 23 24 1 0 0 0 0 4858 23 25 1 0 0 0 0 4859 25 27 1 0 0 0 0 4860 25 26 1 0 0 0 0 4861 25 41 1 0 0 0 0 4862 27 29 1 0 0 0 0 4863 27 28 1 0 0 0 0 4864 27 30 1 0 0 0 0 4865 30 32 1 0 0 0 0 4866 30 31 1 0 0 0 0 4867 30 33 1 0 0 0 0 4868 33 35 1 0 0 0 0 4869 33 34 1 0 0 0 0 4870 33 36 1 0 0 0 0 4871 36 38 1 0 0 0 0 4872 36 37 1 0 0 0 0 4873 36 39 1 0 0 0 0 4874 41 42 2 0 0 0 0 4875 41 43 1 0 0 0 0 4876 43 44 1 0 0 0 0 4877 43 47 2 0 0 0 0 4878 44 45 1 0 0 0 0 4879 44 46 1 0 0 0 0 4880 46 48 2 0 0 0 0 4881 46 63 1 0 0 0 0 4882 48 49 1 0 0 0 0 4883 48 59 1 0 0 0 0 4884 49 51 1 0 0 0 0 4885 49 50 1 0 0 0 0 4886 49 55 1 0 0 0 0 4887 51 53 1 0 0 0 0 4888 51 52 1 0 0 0 0 4889 51 54 1 0 0 0 0 4890 55 57 1 0 0 0 0 4891 55 56 1 0 0 0 0 4892 55 58 1 0 0 0 0 4893 59 60 1 0 0 0 0 4894 59 61 1 0 0 0 0 4895 61 62 1 0 0 0 0 4896 61 63 2 0 0 0 0 4897 63 64 1 0 0 0 0 4898M CHG 1 48 1 4899M END 4900> <ID> 4901Tav_31 4902 4903> <Cathepsin L nM> 490412420 4905 4906> <Cathepsin B nM> 490712422 4908 4909> <FP:MACCS> 491011 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165 4911 4912$$$$ 4913Tav_13 4914 MOE2005 2D 4915 4916 58 59 0 0 1 0 0 0 0 0999 V2000 4917 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4918 0.7460 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4919 1.6630 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4920 0.6000 0.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4921 2.0270 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4922 3.1490 -0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4923 -1.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4924 -1.4960 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4925 -2.7000 0.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4926 -1.5020 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4927 1.1290 0.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4928 -0.2040 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4929 -0.3850 -2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4930 -0.7800 -1.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4931 -1.2900 -3.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4932 0.6000 -3.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4933 -0.3050 -4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4934 1.3880 -4.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4935 1.7310 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4936 2.6360 -1.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4937 2.5190 -3.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4938 4.0660 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4939 5.5530 0.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4940 6.0080 -0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4941 6.4700 1.8580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4942 5.3110 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4943 5.9010 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4944 4.8860 2.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4945 5.0930 4.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4946 6.8180 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4947 7.6250 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4948 7.8320 5.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4949 6.2480 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4950 5.2340 5.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4951 5.4400 6.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4952 7.1650 7.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4953 8.1150 6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4954 7.8990 7.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4955 6.2160 7.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4956 3.4970 2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4957 7.9560 1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4958 8.8740 2.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4959 8.5260 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4960 10.0120 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4961 10.7460 1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4962 10.5820 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4963 7.6090 -0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4964 12.0390 -1.6740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4965 13.1830 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4966 13.9590 -1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4967 14.0980 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4968 12.4070 0.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4969 12.1520 -3.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4970 13.1730 -3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4971 10.7640 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4972 10.4800 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4973 9.7940 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4974 8.5970 -2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4975 1 12 1 0 0 0 0 4976 1 11 1 0 0 0 0 4977 1 7 1 0 0 0 0 4978 1 2 1 0 0 0 0 4979 2 13 1 0 0 0 0 4980 2 3 1 0 0 0 0 4981 2 19 1 0 0 0 0 4982 3 5 1 0 0 0 0 4983 3 4 1 0 0 0 0 4984 3 6 1 0 0 0 0 4985 6 22 1 0 0 0 0 4986 7 9 1 0 0 0 0 4987 7 8 1 0 0 0 0 4988 7 10 1 0 0 0 0 4989 13 15 1 0 0 0 0 4990 13 14 1 0 0 0 0 4991 13 16 1 0 0 0 0 4992 16 18 1 0 0 0 0 4993 16 17 1 0 0 0 0 4994 16 19 1 0 0 0 0 4995 19 20 1 0 0 0 0 4996 19 21 1 0 0 0 0 4997 22 23 1 0 0 0 0 4998 22 40 2 0 0 0 0 4999 23 24 1 0 0 0 0 5000 23 25 1 0 0 0 0 5001 25 27 1 0 0 0 0 5002 25 26 1 0 0 0 0 5003 25 41 1 0 0 0 0 5004 27 29 1 0 0 0 0 5005 27 28 1 0 0 0 0 5006 27 30 1 0 0 0 0 5007 30 32 1 0 0 0 0 5008 30 31 1 0 0 0 0 5009 30 33 1 0 0 0 0 5010 33 35 1 0 0 0 0 5011 33 34 1 0 0 0 0 5012 33 36 1 0 0 0 0 5013 36 38 1 0 0 0 0 5014 36 37 1 0 0 0 0 5015 36 39 1 0 0 0 0 5016 41 42 2 0 0 0 0 5017 41 43 1 0 0 0 0 5018 43 44 1 0 0 0 0 5019 43 47 2 0 0 0 0 5020 44 45 1 0 0 0 0 5021 44 46 1 0 0 0 0 5022 46 48 2 0 0 0 0 5023 46 57 1 0 0 0 0 5024 48 49 1 0 0 0 0 5025 48 53 1 0 0 0 0 5026 49 51 1 0 0 0 0 5027 49 50 1 0 0 0 0 5028 49 52 1 0 0 0 0 5029 53 54 1 0 0 0 0 5030 53 55 1 0 0 0 0 5031 55 56 1 0 0 0 0 5032 55 57 2 0 0 0 0 5033 57 58 1 0 0 0 0 5034M CHG 1 48 1 5035M END 5036> <ID> 5037Tav_13 5038 5039> <Cathepsin L nM> 504012400 5041 5042> <Cathepsin B nM> 504312400 5044 5045> <FP:MACCS> 504611 23 38 49 52 53 54 65 66 69 72 75 77 79 80 83 90 91 92 93 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165 5047 5048$$$$ 5049Ryd_19 5050 MOE2005 2D 5051 5052 50 50 0 0 1 0 0 0 0 0999 V2000 5053 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5054 0.7560 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5055 3.0050 -2.7400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5056 3.3250 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5057 4.4640 -3.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5058 3.8180 -5.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5059 4.1640 -3.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5060 1.5130 -2.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5061 0.9100 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5062 2.0290 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5063 2.7390 -5.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5064 1.1420 -5.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5065 -0.1330 -3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5066 0.2090 -4.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5067 4.0040 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5068 3.5330 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5069 6.4700 -0.8050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5070 6.0000 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5071 4.9430 0.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5072 5.2560 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5073 6.9980 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5074 7.8460 2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5075 6.5270 3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5076 7.6670 3.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5077 6.1510 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5078 5.3880 2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5079 8.4670 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5080 8.2230 0.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5081 9.6420 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5082 8.7100 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5083 6.7810 -1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5084 5.4720 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5085 5.8490 -3.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5086 7.9390 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5087 8.9370 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5088 9.8790 -2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5089 9.9140 -1.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5090 11.0660 -2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5091 8.4100 -2.5340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5092 7.6110 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5093 10.3490 -4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5094 11.8180 -4.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5095 12.2880 -5.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5096 11.1010 -6.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5097 12.2530 -7.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5098 13.7570 -6.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5099 13.5140 -7.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5100 14.9320 -6.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5101 14.0010 -5.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5102 9.3510 -5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5103 1 2 3 0 0 0 0 5104 2 8 1 0 0 0 0 5105 3 8 1 0 0 0 0 5106 3 15 1 0 0 0 0 5107 3 7 1 0 0 0 0 5108 3 4 1 0 0 0 0 5109 4 6 1 0 0 0 0 5110 4 5 1 0 0 0 0 5111 4 10 1 0 0 0 0 5112 8 9 1 0 0 0 0 5113 9 13 1 0 0 0 0 5114 9 14 1 0 0 0 0 5115 9 10 1 0 0 0 0 5116 10 11 1 0 0 0 0 5117 10 12 1 0 0 0 0 5118 15 16 2 0 0 0 0 5119 15 32 1 0 0 0 0 5120 17 32 1 0 0 0 0 5121 17 34 1 0 0 0 0 5122 17 31 1 0 0 0 0 5123 17 18 1 0 0 0 0 5124 18 20 1 0 0 0 0 5125 18 19 1 0 0 0 0 5126 18 21 1 0 0 0 0 5127 21 23 1 0 0 0 0 5128 21 22 1 0 0 0 0 5129 21 27 1 0 0 0 0 5130 23 25 1 0 0 0 0 5131 23 24 1 0 0 0 0 5132 23 26 1 0 0 0 0 5133 27 29 1 0 0 0 0 5134 27 28 1 0 0 0 0 5135 27 30 1 0 0 0 0 5136 32 33 1 0 0 0 0 5137 34 35 2 0 0 0 0 5138 34 39 1 0 0 0 0 5139 36 39 1 0 0 0 0 5140 36 41 1 0 0 0 0 5141 36 38 1 0 0 0 0 5142 36 37 1 0 0 0 0 5143 39 40 1 0 0 0 0 5144 41 42 1 0 0 0 0 5145 41 50 2 0 0 0 0 5146 42 43 1 0 0 0 0 5147 43 45 1 0 0 0 0 5148 43 44 1 0 0 0 0 5149 43 46 1 0 0 0 0 5150 46 48 1 0 0 0 0 5151 46 47 1 0 0 0 0 5152 46 49 1 0 0 0 0 5153M END 5154> <ID> 5155Ryd_19 5156 5157> <Cathepsin L nM> 51588000 5159 5160> <Cathepsin B nM> 516110600 5162 5163> <FP:MACCS> 516441 54 74 75 77 79 82 83 85 90 91 92 95 96 100 104 108 109 110 111 114 115 117 121 122 123 126 128 129 131 132 136 137 138 140 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165 5165 5166$$$$ 5167Tri18e 5168 MOE2005 2D 5169 5170 42 43 0 0 0 0 0 0 0 0999 V2000 5171 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5172 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5173 1.5170 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5174 2.4310 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5175 2.4420 3.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5176 0.7760 3.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5177 -0.4240 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5178 1.5340 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5179 0.7930 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5180 2.2930 6.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5181 2.5900 5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5182 3.0340 5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5183 0.8030 7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5184 1.9830 7.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5185 1.2210 9.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5186 -0.4910 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5187 0.2860 9.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5188 -1.2560 9.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5189 -1.7950 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5190 -2.1980 9.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5191 -2.9780 7.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5192 -1.8050 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5193 -2.9850 6.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5194 -2.2230 5.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5195 -0.5110 5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5196 0.2540 4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5197 -1.2880 4.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5198 3.0520 7.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5199 4.5520 7.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5200 2.3100 9.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5201 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5202 4.6860 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5203 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5204 7.3860 5.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5205 7.5520 7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5206 9.0520 7.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5207 9.6450 6.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5208 9.6580 8.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5209 6.8100 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5210 7.4170 10.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5211 5.3100 9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5212 4.7170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5213 1 2 3 0 0 0 0 5214 2 3 1 0 0 0 0 5215 3 5 1 0 0 0 0 5216 3 4 1 0 0 0 0 5217 3 6 1 0 0 0 0 5218 6 7 1 0 0 0 0 5219 6 8 1 0 0 0 0 5220 8 9 1 0 0 0 0 5221 8 12 2 0 0 0 0 5222 9 13 1 0 0 0 0 5223 9 10 1 0 0 0 0 5224 9 25 1 0 0 0 0 5225 10 11 1 0 0 0 0 5226 10 28 1 0 0 0 0 5227 13 15 1 0 0 0 0 5228 13 14 1 0 0 0 0 5229 13 16 1 0 0 0 0 5230 16 18 1 0 0 0 0 5231 16 17 1 0 0 0 0 5232 16 19 1 0 0 0 0 5233 19 21 1 0 0 0 0 5234 19 20 1 0 0 0 0 5235 19 22 1 0 0 0 0 5236 22 24 1 0 0 0 0 5237 22 23 1 0 0 0 0 5238 22 25 1 0 0 0 0 5239 25 26 1 0 0 0 0 5240 25 27 1 0 0 0 0 5241 28 29 1 0 0 0 0 5242 28 30 2 0 0 0 0 5243 29 31 1 0 0 0 0 5244 29 41 2 0 0 0 0 5245 31 32 1 0 0 0 0 5246 31 33 2 0 0 0 0 5247 33 34 1 0 0 0 0 5248 33 35 1 0 0 0 0 5249 35 36 1 0 0 0 0 5250 35 39 2 0 0 0 0 5251 36 37 1 0 0 0 0 5252 36 38 1 0 0 0 0 5253 39 40 1 0 0 0 0 5254 39 41 1 0 0 0 0 5255 41 42 1 0 0 0 0 5256M END 5257> <ID> 5258Tri18e 5259 5260> <Cathepsin L nM> 526145000 5262 5263> <Cathepsin B nM> 526410000 5265 5266> <FP:MACCS> 526741 54 66 79 82 84 90 91 92 95 100 104 110 111 112 117 118 128 129 131 133 135 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165 5268 5269$$$$ 5270Gau_18 5271 MOE2005 2D 5272 5273 60 62 0 0 1 0 0 0 0 0999 V2000 5274 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5275 2.2540 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5276 0.7540 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5277 0.7460 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5278 2.2460 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5279 3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5280 4.5000 -0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5281 5.2460 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5282 3.9450 -2.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5283 5.9930 -2.6140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5284 6.5480 -0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5285 5.2540 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5286 6.7540 1.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5287 7.5070 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5288 9.0070 2.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5289 6.7610 3.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5290 9.0010 4.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5291 8.4310 6.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5292 -1.5000 0.0040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5293 7.5140 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5294 6.0660 5.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5295 4.6190 5.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5296 7.5000 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5297 8.9960 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5298 9.0040 1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5299 9.0000 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5300 10.5000 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5301 10.5040 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5302 10.4960 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5303 12.0000 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5304 12.7460 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5305 12.7540 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5306 14.2540 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5307 15.0000 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5308 14.2460 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5309 16.5000 -0.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5310 2.8560 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5311 0.1560 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5312 0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5313 2.8440 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5314 3.9000 1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5315 4.6560 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5316 6.1540 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5317 5.5610 3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5318 10.1730 5.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5319 9.0500 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5320 9.4440 7.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5321 7.6220 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5322 6.9360 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5323 7.7050 -1.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5324 11.7040 1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5325 10.5070 2.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5326 9.9040 1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5327 9.8960 -1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5328 10.4930 -2.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5329 11.6960 -1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5330 12.1440 -2.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5331 12.1560 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5332 14.8560 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5333 14.8440 -2.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5334 1 19 1 0 0 0 0 5335 1 4 2 0 0 0 0 5336 1 3 1 0 0 0 0 5337 2 6 1 0 0 0 0 5338 2 37 1 0 0 0 0 5339 2 3 2 0 0 0 0 5340 3 38 1 0 0 0 0 5341 4 5 1 0 0 0 0 5342 4 39 1 0 0 0 0 5343 5 6 2 0 0 0 0 5344 5 40 1 0 0 0 0 5345 6 7 1 0 0 0 0 5346 7 12 1 6 0 0 0 5347 7 8 1 0 0 0 0 5348 7 41 1 1 0 0 0 5349 8 10 1 0 0 0 0 5350 8 9 1 0 0 0 0 5351 8 11 1 0 0 0 0 5352 12 13 1 0 0 0 0 5353 12 42 1 0 0 0 0 5354 13 23 1 6 0 0 0 5355 13 14 1 0 0 0 0 5356 13 43 1 1 0 0 0 5357 14 15 2 0 0 0 0 5358 14 16 1 0 0 0 0 5359 16 20 1 0 0 0 0 5360 16 44 1 0 0 0 0 5361 17 20 1 0 0 0 0 5362 17 45 1 0 0 0 0 5363 17 46 1 0 0 0 0 5364 17 18 1 0 0 0 0 5365 18 20 1 0 0 0 0 5366 18 47 1 0 0 0 0 5367 18 48 1 0 0 0 0 5368 20 21 1 0 0 0 0 5369 21 22 3 0 0 0 0 5370 23 49 1 0 0 0 0 5371 23 26 1 0 0 0 0 5372 23 50 1 0 0 0 0 5373 24 26 2 0 0 0 0 5374 25 26 2 0 0 0 0 5375 26 27 1 0 0 0 0 5376 27 29 1 0 0 0 0 5377 27 28 1 0 0 0 0 5378 27 30 1 0 0 0 0 5379 28 52 1 0 0 0 0 5380 28 51 1 0 0 0 0 5381 28 53 1 0 0 0 0 5382 29 55 1 0 0 0 0 5383 29 54 1 0 0 0 0 5384 29 56 1 0 0 0 0 5385 30 31 1 0 0 0 0 5386 30 32 2 0 0 0 0 5387 31 35 2 0 0 0 0 5388 31 57 1 0 0 0 0 5389 32 58 1 0 0 0 0 5390 32 33 1 0 0 0 0 5391 33 34 2 0 0 0 0 5392 33 59 1 0 0 0 0 5393 34 35 1 0 0 0 0 5394 34 36 1 0 0 0 0 5395 35 60 1 0 0 0 0 5396M END 5397> <ID> 5398Gau_18 5399 5400> <Cathepsin L nM> 540110000 5402 5403> <Cathepsin B nM> 540410000 5405 5406> <FP:MACCS> 540722 41 42 51 54 55 58 60 61 66 67 73 74 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 116 117 124 125 130 131 132 133 134 136 142 145 146 147 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165 5408 5409$$$$ 5410Hir13f 5411 MOE2005 2D 5412 5413 71 73 0 0 1 0 0 0 0 0999 V2000 5414 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5415 -1.5000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5416 -2.0940 1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5417 -2.2580 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5418 -3.4580 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5419 -1.5160 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5420 -2.2740 -3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5421 -3.7740 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5422 -3.7840 -5.3740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5423 -5.2740 -3.8640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5424 -3.7650 -2.3740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5425 -0.0160 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5426 0.5770 -3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5427 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5428 1.9420 -1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5429 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5430 2.2580 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5431 3.0160 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5432 2.5550 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5433 0.0160 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5434 4.3200 3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5435 4.7230 2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5436 5.5030 3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5437 4.3290 4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5438 5.5100 4.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5439 4.7470 5.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5440 3.0350 5.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5441 3.8120 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5442 2.2690 6.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5443 1.7310 4.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5444 1.3280 5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5445 0.5480 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5446 1.7220 3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5447 1.3040 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5448 0.5410 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5449 3.7580 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5450 5.2580 1.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5451 6.0000 -0.0380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5452 5.2420 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5453 5.9840 -2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5454 5.2260 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5455 4.1900 -3.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5456 4.6190 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5457 6.2610 -4.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5458 6.9080 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5459 6.8980 -3.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5460 4.3270 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5461 4.3180 -2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5462 6.6000 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5463 5.8640 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5464 3.0000 -0.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5465 7.5000 -0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5466 8.2420 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5467 8.2580 1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5468 7.6230 -2.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5469 8.7310 -3.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5470 10.0350 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5471 11.4020 -3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5472 12.7680 -4.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5473 12.2730 -5.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5474 13.8610 -4.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5475 13.2630 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5476 12.6210 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5477 13.3200 -3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5478 13.5960 -2.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5479 11.9210 -1.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5480 11.5490 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5481 10.3550 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5482 11.6670 -6.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5483 12.7430 -4.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5484 9.7320 -1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5485 1 16 1 0 0 0 0 5486 1 14 2 0 0 0 0 5487 1 2 1 0 0 0 0 5488 2 3 1 0 0 0 0 5489 2 4 2 0 0 0 0 5490 4 6 1 0 0 0 0 5491 4 5 1 0 0 0 0 5492 6 12 2 0 0 0 0 5493 6 7 1 0 0 0 0 5494 7 8 1 0 0 0 0 5495 8 10 1 0 0 0 0 5496 8 9 1 0 0 0 0 5497 8 11 1 0 0 0 0 5498 12 14 1 0 0 0 0 5499 12 13 1 0 0 0 0 5500 14 15 1 0 0 0 0 5501 16 17 1 0 0 0 0 5502 16 20 2 0 0 0 0 5503 17 18 1 0 0 0 0 5504 17 19 1 0 0 0 0 5505 18 33 1 0 0 0 0 5506 18 21 1 0 0 0 0 5507 18 36 1 0 0 0 0 5508 21 23 1 0 0 0 0 5509 21 22 1 0 0 0 0 5510 21 24 1 0 0 0 0 5511 24 27 1 0 0 0 0 5512 24 26 1 0 0 0 0 5513 24 25 1 0 0 0 0 5514 27 30 1 0 0 0 0 5515 27 29 1 0 0 0 0 5516 27 28 1 0 0 0 0 5517 30 33 1 0 0 0 0 5518 30 32 1 0 0 0 0 5519 30 31 1 0 0 0 0 5520 33 34 1 0 0 0 0 5521 33 35 1 0 0 0 0 5522 36 37 1 0 0 0 0 5523 36 51 2 0 0 0 0 5524 37 38 1 0 0 0 0 5525 37 50 1 0 0 0 0 5526 38 49 1 0 0 0 0 5527 38 39 1 0 0 0 0 5528 38 52 1 0 0 0 0 5529 39 47 1 0 0 0 0 5530 39 40 1 0 0 0 0 5531 39 48 1 0 0 0 0 5532 40 45 1 0 0 0 0 5533 40 41 1 0 0 0 0 5534 40 46 1 0 0 0 0 5535 41 43 1 0 0 0 0 5536 41 42 1 0 0 0 0 5537 41 44 1 0 0 0 0 5538 52 53 1 0 0 0 0 5539 52 54 2 0 0 0 0 5540 53 55 2 0 0 0 0 5541 53 71 1 0 0 0 0 5542 55 56 1 0 0 0 0 5543 56 57 2 0 0 0 0 5544 57 58 1 0 0 0 0 5545 57 71 1 0 0 0 0 5546 58 63 1 0 0 0 0 5547 58 59 1 0 0 0 0 5548 58 67 1 0 0 0 0 5549 59 61 1 0 0 0 0 5550 59 60 1 0 0 0 0 5551 59 62 1 0 0 0 0 5552 63 65 1 0 0 0 0 5553 63 64 1 0 0 0 0 5554 63 66 1 0 0 0 0 5555 67 69 1 0 0 0 0 5556 67 68 1 0 0 0 0 5557 67 70 1 0 0 0 0 5558M END 5559> <ID> 5560Hir13f 5561 5562> <Cathepsin L nM> 556310000 5564 5565> <Cathepsin B nM> 556610000 5567 5568> <FP:MACCS> 556942 52 54 57 65 66 72 74 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 141 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165 5570 5571$$$$ 5572Rob28a 5573 MOE2005 2D 5574 5575 50 52 0 0 0 0 0 0 0 0999 V2000 5576 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5577 1.3000 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5578 2.5980 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5579 1.3000 -2.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5580 3.8980 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5581 5.1960 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5582 6.4950 0.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5583 -1.2990 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5584 -2.5980 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5585 -3.8970 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5586 -3.8960 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5587 -2.5960 -3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5588 -1.2980 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5589 -5.1960 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5590 -6.4960 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5591 -5.1970 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5592 -6.4950 -0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5593 -7.7950 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5594 -7.7940 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5595 -10.3950 4.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5596 -11.6930 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5597 -10.3930 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5598 -9.0950 3.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5599 -9.0940 2.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5600 -11.6940 3.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5601 -12.9930 4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5602 0.7710 0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5603 -0.7720 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5604 2.5970 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5605 3.1270 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5606 4.6690 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5607 -2.5990 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5608 -4.9350 -2.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5609 -2.5960 -4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5610 -0.2580 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5611 -6.4970 3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5612 -4.1580 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5613 -6.4940 -1.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5614 -8.8330 -0.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5615 -9.6240 5.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5616 -11.1670 5.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5617 -12.1020 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5618 -12.8740 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5619 -11.1640 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5620 -9.6210 0.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5621 -8.6860 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5622 -7.9140 3.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5623 -12.3940 5.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5624 -14.0320 5.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5625 -13.5920 3.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5626 1 28 1 0 0 0 0 5627 1 27 1 0 0 0 0 5628 1 8 1 0 0 0 0 5629 1 2 1 0 0 0 0 5630 2 3 1 0 0 0 0 5631 2 4 2 0 0 0 0 5632 3 5 1 0 0 0 0 5633 3 29 1 0 0 0 0 5634 5 30 1 0 0 0 0 5635 5 6 1 0 0 0 0 5636 5 31 1 0 0 0 0 5637 6 7 3 0 0 0 0 5638 8 9 1 0 0 0 0 5639 8 13 2 0 0 0 0 5640 9 10 2 0 0 0 0 5641 9 32 1 0 0 0 0 5642 10 11 1 0 0 0 0 5643 10 14 1 0 0 0 0 5644 11 12 2 0 0 0 0 5645 11 33 1 0 0 0 0 5646 12 34 1 0 0 0 0 5647 12 13 1 0 0 0 0 5648 13 35 1 0 0 0 0 5649 14 16 2 0 0 0 0 5650 14 17 1 0 0 0 0 5651 15 16 1 0 0 0 0 5652 15 18 2 0 0 0 0 5653 15 36 1 0 0 0 0 5654 16 37 1 0 0 0 0 5655 17 38 1 0 0 0 0 5656 17 19 2 0 0 0 0 5657 18 19 1 0 0 0 0 5658 18 24 1 0 0 0 0 5659 19 39 1 0 0 0 0 5660 20 25 1 0 0 0 0 5661 20 40 1 0 0 0 0 5662 20 41 1 0 0 0 0 5663 20 23 1 0 0 0 0 5664 21 22 1 0 0 0 0 5665 21 42 1 0 0 0 0 5666 21 25 1 0 0 0 0 5667 21 43 1 0 0 0 0 5668 22 24 1 0 0 0 0 5669 22 44 1 0 0 0 0 5670 22 45 1 0 0 0 0 5671 23 24 1 0 0 0 0 5672 23 46 1 0 0 0 0 5673 23 47 1 0 0 0 0 5674 25 26 1 0 0 0 0 5675 26 49 1 0 0 0 0 5676 26 48 1 0 0 0 0 5677 26 50 1 0 0 0 0 5678M END 5679> <ID> 5680Rob28a 5681 5682> <Cathepsin L nM> 568310000 5684 5685> <Cathepsin B nM> 568610000 5687 5688> <FP:MACCS> 568941 62 75 79 82 85 86 92 93 98 100 104 110 111 115 116 117 118 120 121 122 125 128 129 132 133 135 137 138 142 145 147 148 151 153 154 155 156 158 160 161 162 163 164 165 5690 5691$$$$ 5692Rob28c 5693 MOE2005 2D 5694 5695 59 61 0 0 1 0 0 0 0 0999 V2000 5696 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5697 1.3020 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5698 2.5980 0.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5699 1.3090 -2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5700 3.9000 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5701 5.1960 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5702 6.4920 0.7780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5703 -1.2960 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5704 -2.5980 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5705 -3.8940 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5706 -3.8880 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5707 -2.5850 -3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5708 -1.2900 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5709 -5.1960 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5710 -7.7940 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5711 -6.4920 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5712 -5.2020 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5713 -7.8000 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5714 -6.5050 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5715 -10.4110 4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5716 -11.7010 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5717 -10.3990 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5718 -9.1090 3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5719 -9.1030 2.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5720 -11.7070 3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5721 -13.0090 4.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5722 -0.0060 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5723 1.2900 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5724 1.2830 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5725 -1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5726 2.5930 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5727 3.1330 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5728 4.6760 -1.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5729 -2.6030 1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5730 -4.9240 -2.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5731 -2.5800 -4.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5732 -0.2480 -2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5733 -8.8310 -0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5734 -6.4870 -1.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5735 -4.1660 2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5736 -6.5100 3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5737 -9.6440 5.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5738 -11.1870 5.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5739 -12.1060 1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5740 -12.8840 2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5741 -11.1660 0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5742 -9.6230 0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5743 -8.7040 4.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5744 -7.9260 3.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5745 -12.4140 5.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5746 -14.0510 5.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5747 -13.6050 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5748 -1.1870 1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5749 -0.4220 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5750 1.7050 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5751 2.4700 2.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5752 2.4830 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5753 1.2780 4.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5754 0.0830 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5755 1 30 1 0 0 0 0 5756 1 27 1 0 0 0 0 5757 1 8 1 0 0 0 0 5758 1 2 1 0 0 0 0 5759 2 3 1 0 0 0 0 5760 2 4 2 0 0 0 0 5761 3 5 1 0 0 0 0 5762 3 31 1 0 0 0 0 5763 5 32 1 0 0 0 0 5764 5 6 1 0 0 0 0 5765 5 33 1 0 0 0 0 5766 6 7 3 0 0 0 0 5767 8 9 1 0 0 0 0 5768 8 13 2 0 0 0 0 5769 9 10 2 0 0 0 0 5770 9 34 1 0 0 0 0 5771 10 11 1 0 0 0 0 5772 10 14 1 0 0 0 0 5773 11 12 2 0 0 0 0 5774 11 35 1 0 0 0 0 5775 12 36 1 0 0 0 0 5776 12 13 1 0 0 0 0 5777 13 37 1 0 0 0 0 5778 14 16 2 0 0 0 0 5779 14 17 1 0 0 0 0 5780 15 16 1 0 0 0 0 5781 15 18 2 0 0 0 0 5782 15 38 1 0 0 0 0 5783 16 39 1 0 0 0 0 5784 17 40 1 0 0 0 0 5785 17 19 2 0 0 0 0 5786 18 19 1 0 0 0 0 5787 18 24 1 0 0 0 0 5788 19 41 1 0 0 0 0 5789 20 25 1 0 0 0 0 5790 20 42 1 0 0 0 0 5791 20 43 1 0 0 0 0 5792 20 23 1 0 0 0 0 5793 21 22 1 0 0 0 0 5794 21 44 1 0 0 0 0 5795 21 25 1 0 0 0 0 5796 21 45 1 0 0 0 0 5797 22 24 1 0 0 0 0 5798 22 46 1 0 0 0 0 5799 22 47 1 0 0 0 0 5800 23 24 1 0 0 0 0 5801 23 48 1 0 0 0 0 5802 23 49 1 0 0 0 0 5803 25 26 1 0 0 0 0 5804 26 51 1 0 0 0 0 5805 26 50 1 0 0 0 0 5806 26 52 1 0 0 0 0 5807 27 53 1 0 0 0 0 5808 27 28 1 0 0 0 0 5809 27 54 1 0 0 0 0 5810 28 55 1 0 0 0 0 5811 28 29 1 0 0 0 0 5812 28 56 1 0 0 0 0 5813 29 58 1 0 0 0 0 5814 29 57 1 0 0 0 0 5815 29 59 1 0 0 0 0 5816M END 5817> <ID> 5818Rob28c 5819 5820> <Cathepsin L nM> 582110000 5822 5823> <Cathepsin B nM> 582410000 5825 5826> <FP:MACCS> 582741 62 75 79 82 85 86 90 91 92 93 98 100 110 111 114 115 116 117 118 120 121 122 125 128 129 133 135 137 138 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165 5828 5829$$$$ 5830Rob_14 5831 MOE2005 2D 5832 5833 73 75 0 0 1 0 0 0 0 0999 V2000 5834 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5835 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5836 -2.5990 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5837 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5838 -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5839 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5840 -1.2980 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5841 -2.5980 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5842 -2.5970 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5843 -2.5970 4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5844 -2.5960 6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5845 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5846 2.5980 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5847 3.8970 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5848 3.8980 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5849 2.5990 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5850 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5851 5.1960 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5852 6.4940 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5853 5.1960 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5854 6.4950 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5855 7.7940 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5856 7.7940 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5857 11.6910 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5858 10.3910 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5859 9.0920 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5860 10.3920 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5861 9.0920 -2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5862 11.6900 -3.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5863 12.9890 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5864 15.0380 -5.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5865 14.2880 -3.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5866 15.5880 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5867 13.5390 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5868 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5869 1.1810 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5870 0.4100 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5871 -1.9980 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5872 -3.6380 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5873 -3.1990 -2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5874 -2.3390 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5875 -2.5000 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5876 -1.3010 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5877 -0.1000 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5878 -0.2590 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5879 -3.0080 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5880 -3.7790 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5881 2.5980 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5882 4.9370 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5883 2.5990 4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5884 0.2610 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5885 6.4940 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5886 4.1560 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5887 6.4960 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5888 8.8340 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5889 12.1010 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5890 12.8720 -2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5891 9.6190 -5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5892 11.1620 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5893 8.6810 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5894 7.9100 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5895 11.1640 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5896 9.6210 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5897 12.2170 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5898 13.3740 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5899 14.5180 -5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5900 15.6370 -6.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5901 15.5580 -4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5902 15.8870 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5903 16.6270 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5904 14.9880 -1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5905 14.1390 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5906 12.3390 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5907 1 35 1 6 0 0 0 5908 1 12 1 0 0 0 0 5909 1 6 1 0 0 0 0 5910 1 2 1 1 0 0 0 5911 2 36 1 0 0 0 0 5912 2 4 1 0 0 0 0 5913 2 37 1 0 0 0 0 5914 3 4 1 0 0 0 0 5915 3 39 1 0 0 0 0 5916 3 38 1 0 0 0 0 5917 3 40 1 0 0 0 0 5918 4 5 1 0 0 0 0 5919 4 41 1 0 0 0 0 5920 5 43 1 0 0 0 0 5921 5 42 1 0 0 0 0 5922 5 44 1 0 0 0 0 5923 6 7 1 0 0 0 0 5924 6 8 2 0 0 0 0 5925 7 9 1 0 0 0 0 5926 7 45 1 0 0 0 0 5927 9 46 1 0 0 0 0 5928 9 10 1 0 0 0 0 5929 9 47 1 0 0 0 0 5930 10 11 3 0 0 0 0 5931 12 13 1 0 0 0 0 5932 12 17 2 0 0 0 0 5933 13 14 2 0 0 0 0 5934 13 48 1 0 0 0 0 5935 14 15 1 0 0 0 0 5936 14 18 1 0 0 0 0 5937 15 16 2 0 0 0 0 5938 15 49 1 0 0 0 0 5939 16 50 1 0 0 0 0 5940 16 17 1 0 0 0 0 5941 17 51 1 0 0 0 0 5942 18 20 2 0 0 0 0 5943 18 21 1 0 0 0 0 5944 19 20 1 0 0 0 0 5945 19 22 2 0 0 0 0 5946 19 52 1 0 0 0 0 5947 20 53 1 0 0 0 0 5948 21 54 1 0 0 0 0 5949 21 23 2 0 0 0 0 5950 22 23 1 0 0 0 0 5951 22 28 1 0 0 0 0 5952 23 55 1 0 0 0 0 5953 24 29 1 0 0 0 0 5954 24 56 1 0 0 0 0 5955 24 57 1 0 0 0 0 5956 24 27 1 0 0 0 0 5957 25 26 1 0 0 0 0 5958 25 58 1 0 0 0 0 5959 25 29 1 0 0 0 0 5960 25 59 1 0 0 0 0 5961 26 28 1 0 0 0 0 5962 26 60 1 0 0 0 0 5963 26 61 1 0 0 0 0 5964 27 28 1 0 0 0 0 5965 27 62 1 0 0 0 0 5966 27 63 1 0 0 0 0 5967 29 30 1 0 0 0 0 5968 30 64 1 0 0 0 0 5969 30 32 1 0 0 0 0 5970 30 65 1 0 0 0 0 5971 31 32 1 0 0 0 0 5972 31 67 1 0 0 0 0 5973 31 66 1 0 0 0 0 5974 31 68 1 0 0 0 0 5975 32 33 1 0 0 0 0 5976 32 34 1 0 0 0 0 5977 33 70 1 0 0 0 0 5978 33 69 1 0 0 0 0 5979 33 71 1 0 0 0 0 5980 34 72 1 0 0 0 0 5981 34 73 1 0 0 0 0 5982M END 5983> <ID> 5984Rob_14 5985 5986> <Cathepsin L nM> 598710000 5988 5989> <Cathepsin B nM> 599010000 5991 5992> <FP:MACCS> 599341 62 66 74 75 79 82 84 85 86 90 91 92 98 100 104 108 110 111 112 115 117 118 120 121 122 125 128 129 131 133 135 137 138 141 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165 5994 5995$$$$ 5996Rob_29 5997 MOE2005 2D 5998 5999 45 46 0 0 1 0 0 0 0 0999 V2000 6000 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6001 -0.7610 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6002 -3.0220 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6003 -2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6004 -3.0000 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6005 -0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6006 0.0220 2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6007 -2.2390 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6008 -0.7170 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6009 0.0440 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6010 0.8060 6.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6011 1.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6012 2.2390 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6013 3.7610 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6014 2.2610 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6015 3.7390 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6016 4.5000 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6017 6.0000 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6018 6.7610 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6019 8.2610 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6020 9.0000 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6021 8.2390 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6022 6.7390 -1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6023 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6024 0.3630 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6025 -0.9800 -2.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6026 -4.0560 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6027 -3.6310 -3.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6028 -1.9880 -3.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6029 -3.4610 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6030 -1.9560 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6031 -3.5910 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6032 -4.0440 -0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6033 1.2220 2.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6034 -1.6420 3.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6035 -1.6290 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6036 1.6300 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6037 4.3700 2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6038 1.6700 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6039 4.3300 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6040 6.1700 2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6041 8.8700 2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6042 10.2000 -0.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6043 8.8300 -2.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6044 6.1300 -2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6045 1 24 1 0 0 0 0 6046 1 12 1 0 0 0 0 6047 1 6 1 0 0 0 0 6048 1 2 1 0 0 0 0 6049 2 25 1 0 0 0 0 6050 2 4 1 0 0 0 0 6051 2 26 1 0 0 0 0 6052 3 4 1 0 0 0 0 6053 3 28 1 0 0 0 0 6054 3 27 1 0 0 0 0 6055 3 29 1 0 0 0 0 6056 4 5 1 0 0 0 0 6057 4 30 1 0 0 0 0 6058 5 32 1 0 0 0 0 6059 5 31 1 0 0 0 0 6060 5 33 1 0 0 0 0 6061 6 7 1 0 0 0 0 6062 6 8 2 0 0 0 0 6063 7 9 1 0 0 0 0 6064 7 34 1 0 0 0 0 6065 9 35 1 0 0 0 0 6066 9 10 1 0 0 0 0 6067 9 36 1 0 0 0 0 6068 10 11 3 0 0 0 0 6069 12 13 1 0 0 0 0 6070 12 15 2 0 0 0 0 6071 13 16 2 0 0 0 0 6072 13 37 1 0 0 0 0 6073 14 17 2 0 0 0 0 6074 14 38 1 0 0 0 0 6075 14 15 1 0 0 0 0 6076 15 39 1 0 0 0 0 6077 16 17 1 0 0 0 0 6078 16 40 1 0 0 0 0 6079 17 18 1 0 0 0 0 6080 18 19 1 0 0 0 0 6081 18 23 2 0 0 0 0 6082 19 20 2 0 0 0 0 6083 19 41 1 0 0 0 0 6084 20 21 1 0 0 0 0 6085 20 42 1 0 0 0 0 6086 21 22 2 0 0 0 0 6087 21 43 1 0 0 0 0 6088 22 44 1 0 0 0 0 6089 22 23 1 0 0 0 0 6090 23 45 1 0 0 0 0 6091M END 6092> <ID> 6093Rob_29 6094 6095> <Cathepsin L nM> 609610000 6097 6098> <Cathepsin B nM> 609910000 6100 6101> <FP:MACCS> 610241 62 74 79 82 90 92 100 110 111 115 117 125 128 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 6103 6104$$$$ 6105Rob_30 6106 MOE2005 2D 6107 6108 49 50 0 0 1 0 0 0 0 0999 V2000 6109 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6110 0.0020 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6111 -1.2940 -3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6112 -1.2960 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6113 -2.5960 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6114 -1.3000 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6115 -1.3020 2.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6116 -2.5980 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6117 -2.6020 2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6118 -2.6050 4.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6119 -2.6070 5.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6120 1.2980 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6121 2.5980 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6122 3.8960 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6123 3.8940 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6124 2.5940 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6125 1.2960 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6126 5.1960 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6127 7.7940 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6128 7.7960 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6129 6.4980 -2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6130 5.1980 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6131 6.4940 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6132 9.0970 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6133 9.0990 -3.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6134 10.3940 -1.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6135 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6136 1.1840 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6137 0.4140 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6138 -2.4940 -3.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6139 -1.2920 -4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6140 -0.0940 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6141 -2.3350 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6142 -1.9970 -0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6143 -3.6360 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6144 -3.1940 -2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6145 -0.2640 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6146 -3.0110 1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6147 -3.7850 3.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6148 2.6000 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6149 4.9320 2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6150 2.5920 4.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6151 0.2560 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6152 8.8330 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6153 6.5000 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6154 4.1600 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6155 6.4920 1.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6156 11.4350 -2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6157 10.3930 -0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6158 1 27 1 0 0 0 0 6159 1 12 1 0 0 0 0 6160 1 6 1 0 0 0 0 6161 1 2 1 0 0 0 0 6162 2 28 1 0 0 0 0 6163 2 4 1 0 0 0 0 6164 2 29 1 0 0 0 0 6165 3 4 1 0 0 0 0 6166 3 31 1 0 0 0 0 6167 3 30 1 0 0 0 0 6168 3 32 1 0 0 0 0 6169 4 5 1 0 0 0 0 6170 4 33 1 0 0 0 0 6171 5 35 1 0 0 0 0 6172 5 34 1 0 0 0 0 6173 5 36 1 0 0 0 0 6174 6 7 1 0 0 0 0 6175 6 8 2 0 0 0 0 6176 7 9 1 0 0 0 0 6177 7 37 1 0 0 0 0 6178 9 38 1 0 0 0 0 6179 9 10 1 0 0 0 0 6180 9 39 1 0 0 0 0 6181 10 11 3 0 0 0 0 6182 12 13 1 0 0 0 0 6183 12 17 2 0 0 0 0 6184 13 14 2 0 0 0 0 6185 13 40 1 0 0 0 0 6186 14 15 1 0 0 0 0 6187 14 18 1 0 0 0 0 6188 15 16 2 0 0 0 0 6189 15 41 1 0 0 0 0 6190 16 42 1 0 0 0 0 6191 16 17 1 0 0 0 0 6192 17 43 1 0 0 0 0 6193 18 22 2 0 0 0 0 6194 18 23 1 0 0 0 0 6195 19 20 1 0 0 0 0 6196 19 44 1 0 0 0 0 6197 19 23 2 0 0 0 0 6198 20 21 2 0 0 0 0 6199 20 24 1 0 0 0 0 6200 21 22 1 0 0 0 0 6201 21 45 1 0 0 0 0 6202 22 46 1 0 0 0 0 6203 23 47 1 0 0 0 0 6204 24 25 2 0 0 0 0 6205 24 26 1 0 0 0 0 6206 26 48 1 0 0 0 0 6207 26 49 1 0 0 0 0 6208M END 6209> <ID> 6210Rob_30 6211 6212> <Cathepsin L nM> 621310000 6214 6215> <Cathepsin B nM> 621610000 6217 6218> <FP:MACCS> 621941 62 74 79 82 84 90 92 100 110 111 115 117 125 128 131 136 142 145 149 151 153 154 155 156 158 159 160 161 162 163 164 165 6220 6221$$$$ 6222Rob_31 6223 MOE2005 2D 6224 6225 51 52 0 0 1 0 0 0 0 0999 V2000 6226 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6227 0.0080 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6228 -1.2780 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6229 -1.2870 -2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6230 -2.5900 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6231 -1.3030 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6232 -1.3110 2.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6233 -2.5980 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6234 -2.6140 2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6235 -2.6230 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6236 -2.6310 5.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6237 1.2950 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6238 2.5980 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6239 3.8930 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6240 3.8850 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6241 2.5820 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6242 1.2870 2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6243 5.1960 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6244 7.7940 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6245 7.8020 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6246 6.5070 -2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6247 5.2040 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6248 6.4910 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6249 10.4080 -2.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6250 9.1050 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6251 9.8480 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6252 8.3620 -3.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6253 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6254 1.1890 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6255 0.4250 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6256 -2.4780 -3.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6257 -1.2720 -4.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6258 -0.0790 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6259 -2.3260 -2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6260 -1.9960 -0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6261 -3.6320 -0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6262 -3.1840 -2.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6263 -0.2750 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6264 -3.0190 1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6265 -3.7970 3.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6266 2.6050 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6267 4.9210 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6268 2.5750 4.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6269 0.2440 2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6270 8.8300 0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6271 6.5140 -3.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6272 4.1680 -2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6273 6.4840 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6274 9.8140 -3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6275 11.4510 -3.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6276 11.0030 -1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6277 1 28 1 0 0 0 0 6278 1 12 1 0 0 0 0 6279 1 6 1 0 0 0 0 6280 1 2 1 0 0 0 0 6281 2 29 1 0 0 0 0 6282 2 4 1 0 0 0 0 6283 2 30 1 0 0 0 0 6284 3 4 1 0 0 0 0 6285 3 32 1 0 0 0 0 6286 3 31 1 0 0 0 0 6287 3 33 1 0 0 0 0 6288 4 5 1 0 0 0 0 6289 4 34 1 0 0 0 0 6290 5 36 1 0 0 0 0 6291 5 35 1 0 0 0 0 6292 5 37 1 0 0 0 0 6293 6 7 1 0 0 0 0 6294 6 8 2 0 0 0 0 6295 7 9 1 0 0 0 0 6296 7 38 1 0 0 0 0 6297 9 39 1 0 0 0 0 6298 9 10 1 0 0 0 0 6299 9 40 1 0 0 0 0 6300 10 11 3 0 0 0 0 6301 12 13 1 0 0 0 0 6302 12 17 2 0 0 0 0 6303 13 14 2 0 0 0 0 6304 13 41 1 0 0 0 0 6305 14 15 1 0 0 0 0 6306 14 18 1 0 0 0 0 6307 15 16 2 0 0 0 0 6308 15 42 1 0 0 0 0 6309 16 43 1 0 0 0 0 6310 16 17 1 0 0 0 0 6311 17 44 1 0 0 0 0 6312 18 22 2 0 0 0 0 6313 18 23 1 0 0 0 0 6314 19 20 1 0 0 0 0 6315 19 45 1 0 0 0 0 6316 19 23 2 0 0 0 0 6317 20 21 2 0 0 0 0 6318 20 25 1 0 0 0 0 6319 21 22 1 0 0 0 0 6320 21 46 1 0 0 0 0 6321 22 47 1 0 0 0 0 6322 23 48 1 0 0 0 0 6323 24 25 1 0 0 0 0 6324 24 50 1 0 0 0 0 6325 24 49 1 0 0 0 0 6326 24 51 1 0 0 0 0 6327 25 26 2 0 0 0 0 6328 25 27 2 0 0 0 0 6329M END 6330> <ID> 6331Rob_31 6332 6333> <Cathepsin L nM> 633410000 6335 6336> <Cathepsin B nM> 633710000 6338 6339> <FP:MACCS> 634041 51 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 92 93 100 102 110 111 112 115 117 124 125 128 130 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165 6341 6342$$$$ 6343Rob_50 6344 MOE2005 2D 6345 6346 74 76 0 0 1 0 0 0 0 0999 V2000 6347 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6348 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6349 -1.3240 3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6350 -1.3140 2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6351 -2.6080 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6352 -1.2940 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6353 -1.2840 -2.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6354 -2.5980 -0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6355 -2.5780 -3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6356 -2.5680 -4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6357 -2.5580 -6.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6358 1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6359 2.5980 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6360 3.9020 -0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6361 3.9120 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6362 2.6180 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6363 1.3140 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6364 5.1960 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6365 6.4800 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6366 5.1860 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6367 6.5000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6368 7.7840 1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6369 7.7940 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6370 11.6760 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6371 10.3620 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6372 9.0680 3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6373 10.3820 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6374 9.0780 2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6375 11.6660 3.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6376 12.9600 4.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6377 12.9500 6.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6378 14.2640 3.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6379 15.5580 4.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6380 16.8520 5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6381 14.7990 5.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6382 16.3170 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6383 1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6384 1.1730 1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6385 0.3930 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6386 -0.1240 3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6387 -1.3320 4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6388 -2.5240 3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6389 -2.3530 2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6390 -3.2150 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6391 -3.6430 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6392 -2.0010 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6393 -0.2410 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6394 -2.9960 -1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6395 -3.7580 -3.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6396 2.5900 1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6397 4.9550 -2.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6398 2.6260 -4.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6399 0.2790 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6400 6.4720 3.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6401 4.1430 2.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6402 6.5080 -1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6403 8.8370 -0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6404 12.0940 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6405 12.8560 2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6406 9.5840 5.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6407 11.1270 5.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6408 8.6500 4.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6409 7.8880 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6410 11.1600 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6411 9.6170 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6412 17.1550 4.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6413 17.8870 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6414 16.5480 5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6415 15.3170 6.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6416 14.1920 6.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6417 13.7640 5.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6418 15.2810 2.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6419 16.9240 2.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6420 16.8340 3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6421 1 37 1 1 0 0 0 6422 1 12 1 0 0 0 0 6423 1 6 1 0 0 0 0 6424 1 2 1 6 0 0 0 6425 2 38 1 0 0 0 0 6426 2 4 1 0 0 0 0 6427 2 39 1 0 0 0 0 6428 3 4 1 0 0 0 0 6429 3 41 1 0 0 0 0 6430 3 40 1 0 0 0 0 6431 3 42 1 0 0 0 0 6432 4 5 1 0 0 0 0 6433 4 43 1 0 0 0 0 6434 5 45 1 0 0 0 0 6435 5 44 1 0 0 0 0 6436 5 46 1 0 0 0 0 6437 6 7 1 0 0 0 0 6438 6 8 2 0 0 0 0 6439 7 9 1 0 0 0 0 6440 7 47 1 0 0 0 0 6441 9 48 1 0 0 0 0 6442 9 10 1 0 0 0 0 6443 9 49 1 0 0 0 0 6444 10 11 3 0 0 0 0 6445 12 13 1 0 0 0 0 6446 12 17 2 0 0 0 0 6447 13 14 2 0 0 0 0 6448 13 50 1 0 0 0 0 6449 14 15 1 0 0 0 0 6450 14 18 1 0 0 0 0 6451 15 16 2 0 0 0 0 6452 15 51 1 0 0 0 0 6453 16 52 1 0 0 0 0 6454 16 17 1 0 0 0 0 6455 17 53 1 0 0 0 0 6456 18 20 2 0 0 0 0 6457 18 21 1 0 0 0 0 6458 19 20 1 0 0 0 0 6459 19 22 2 0 0 0 0 6460 19 54 1 0 0 0 0 6461 20 55 1 0 0 0 0 6462 21 56 1 0 0 0 0 6463 21 23 2 0 0 0 0 6464 22 23 1 0 0 0 0 6465 22 28 1 0 0 0 0 6466 23 57 1 0 0 0 0 6467 24 29 1 0 0 0 0 6468 24 58 1 0 0 0 0 6469 24 59 1 0 0 0 0 6470 24 27 1 0 0 0 0 6471 25 26 1 0 0 0 0 6472 25 60 1 0 0 0 0 6473 25 29 1 0 0 0 0 6474 25 61 1 0 0 0 0 6475 26 28 1 0 0 0 0 6476 26 62 1 0 0 0 0 6477 26 63 1 0 0 0 0 6478 27 28 1 0 0 0 0 6479 27 64 1 0 0 0 0 6480 27 65 1 0 0 0 0 6481 29 30 1 0 0 0 0 6482 30 31 2 0 0 0 0 6483 30 32 1 0 0 0 0 6484 32 33 1 0 0 0 0 6485 33 35 1 0 0 0 0 6486 33 34 1 0 0 0 0 6487 33 36 1 0 0 0 0 6488 34 67 1 0 0 0 0 6489 34 66 1 0 0 0 0 6490 34 68 1 0 0 0 0 6491 35 70 1 0 0 0 0 6492 35 69 1 0 0 0 0 6493 35 71 1 0 0 0 0 6494 36 73 1 0 0 0 0 6495 36 72 1 0 0 0 0 6496 36 74 1 0 0 0 0 6497M END 6498> <ID> 6499Rob_50 6500 6501> <Cathepsin L nM> 650210000 6503 6504> <Cathepsin B nM> 650510000 6506 6507> <FP:MACCS> 650823 41 62 66 74 75 79 82 85 86 90 92 98 100 106 110 111 112 115 117 118 120 121 122 123 125 126 128 129 133 135 136 137 138 141 142 145 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 6509 6510$$$$ 6511Oue13b 6512 MOE2005 2D 6513 6514 46 47 0 0 1 0 0 0 0 0999 V2000 6515 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6516 -1.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6517 -3.0000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6518 -2.7920 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6519 -4.1280 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6520 -3.7490 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6521 -3.1490 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6522 -5.2490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6523 -5.9980 -2.6020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6524 -4.7980 -2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6525 -6.0000 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6526 -7.4980 -2.6020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6527 -8.2490 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6528 -7.1220 -0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6529 -8.4580 -0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6530 -6.8980 -1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6531 -8.2480 -3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6532 -9.1670 -3.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6533 -9.1660 -4.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6534 -7.4970 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6535 -8.6240 -5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6536 -7.2880 -6.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6537 -5.9970 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6538 -6.2050 -6.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6539 -4.8690 -5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6540 -5.2480 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6541 -4.3290 -3.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6542 -4.3280 -4.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6543 -11.2490 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6544 -11.9980 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6545 -11.3980 -3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6546 -13.4980 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6547 -14.0980 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6548 -14.2490 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6549 -15.4490 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6550 -13.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6551 -14.2510 1.2910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6552 -15.7510 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6553 -15.7520 2.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6554 -16.9510 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6555 -15.7500 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6556 -12.0000 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6557 -11.4010 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6558 -9.7490 -1.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6559 -9.7480 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6560 -9.7500 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6561 1 2 3 0 0 0 0 6562 2 3 1 0 0 0 0 6563 3 5 1 0 0 0 0 6564 3 4 1 0 0 0 0 6565 3 6 1 0 0 0 0 6566 6 7 1 0 0 0 0 6567 6 8 1 0 0 0 0 6568 8 9 1 0 0 0 0 6569 8 11 2 0 0 0 0 6570 9 12 1 0 0 0 0 6571 9 10 1 0 0 0 0 6572 9 26 1 0 0 0 0 6573 12 16 1 0 0 0 0 6574 12 13 1 0 0 0 0 6575 12 17 1 0 0 0 0 6576 13 15 1 0 0 0 0 6577 13 14 1 0 0 0 0 6578 13 44 1 0 0 0 0 6579 17 19 1 0 0 0 0 6580 17 18 1 0 0 0 0 6581 17 20 1 0 0 0 0 6582 20 22 1 0 0 0 0 6583 20 21 1 0 0 0 0 6584 20 23 1 0 0 0 0 6585 23 25 1 0 0 0 0 6586 23 24 1 0 0 0 0 6587 23 26 1 0 0 0 0 6588 26 27 1 0 0 0 0 6589 26 28 1 0 0 0 0 6590 29 44 1 0 0 0 0 6591 29 42 2 0 0 0 0 6592 29 30 1 0 0 0 0 6593 30 31 1 0 0 0 0 6594 30 32 2 0 0 0 0 6595 32 34 1 0 0 0 0 6596 32 33 1 0 0 0 0 6597 34 36 2 0 0 0 0 6598 34 35 1 0 0 0 0 6599 36 42 1 0 0 0 0 6600 36 37 1 0 0 0 0 6601 37 38 1 0 0 0 0 6602 38 40 1 0 0 0 0 6603 38 39 1 0 0 0 0 6604 38 41 1 0 0 0 0 6605 42 43 1 0 0 0 0 6606 44 45 2 0 0 0 0 6607 44 46 2 0 0 0 0 6608M END 6609> <ID> 6610Oue13b 6611 6612> <Cathepsin L nM> 66133700 6614 6615> <Cathepsin B nM> 661610000 6617 6618> <FP:MACCS> 661941 51 55 58 59 60 61 64 67 73 79 81 82 88 90 91 92 93 100 102 110 111 112 117 118 124 128 129 130 132 136 138 142 145 146 147 148 150 151 153 154 155 156 158 159 160 161 162 163 164 165 6620 6621$$$$ 6622Bla_17 6623 MOE2005 2D 6624 6625 53 54 0 0 1 0 0 0 0 0999 V2000 6626 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6627 -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6628 -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6629 -1.4800 2.6090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6630 -2.0450 0.5640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6631 0.5640 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6632 -2.2600 -1.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6633 -3.0190 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6634 -4.5190 -2.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6635 -2.2790 -3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6636 -3.0390 -5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6637 -2.2990 -6.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6638 -1.5580 -7.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6639 -3.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6640 -4.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6641 -5.2400 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6642 -5.2600 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6643 1.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6644 2.2400 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6645 3.7400 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6646 4.5000 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6647 3.7600 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6648 2.2600 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6649 6.0000 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6650 6.7600 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6651 8.2600 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6652 9.0000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6653 8.2400 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6654 6.7400 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6655 9.0190 2.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6656 8.9800 -2.6660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6657 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6658 -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6659 -1.6600 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6660 -1.0790 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6661 -3.9520 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6662 -3.9640 -5.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6663 -2.4350 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6664 -3.1990 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6665 -5.7000 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6666 -4.1960 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6667 -5.8320 2.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6668 -6.2840 0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6669 -6.2940 -0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6670 -5.8670 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6671 -4.2250 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6672 1.6320 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6673 4.3320 -2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6674 4.3670 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6675 1.6680 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6676 6.1670 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6677 10.2000 -0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6678 6.1320 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6679 1 32 1 1 0 0 0 6680 1 18 1 0 0 0 0 6681 1 3 1 0 0 0 0 6682 1 2 1 6 0 0 0 6683 2 7 1 0 0 0 0 6684 2 33 1 0 0 0 0 6685 3 5 1 0 0 0 0 6686 3 4 1 0 0 0 0 6687 3 6 1 0 0 0 0 6688 7 14 1 6 0 0 0 6689 7 8 1 0 0 0 0 6690 7 34 1 1 0 0 0 6691 8 9 2 0 0 0 0 6692 8 10 1 0 0 0 0 6693 10 11 1 0 0 0 0 6694 10 35 1 0 0 0 0 6695 11 36 1 0 0 0 0 6696 11 12 1 0 0 0 0 6697 11 37 1 0 0 0 0 6698 12 13 3 0 0 0 0 6699 14 38 1 0 0 0 0 6700 14 15 1 0 0 0 0 6701 14 39 1 0 0 0 0 6702 15 17 1 0 0 0 0 6703 15 16 1 0 0 0 0 6704 15 40 1 0 0 0 0 6705 16 42 1 0 0 0 0 6706 16 41 1 0 0 0 0 6707 16 43 1 0 0 0 0 6708 17 45 1 0 0 0 0 6709 17 44 1 0 0 0 0 6710 17 46 1 0 0 0 0 6711 18 19 1 0 0 0 0 6712 18 23 2 0 0 0 0 6713 19 20 2 0 0 0 0 6714 19 47 1 0 0 0 0 6715 20 21 1 0 0 0 0 6716 20 48 1 0 0 0 0 6717 21 22 2 0 0 0 0 6718 21 24 1 0 0 0 0 6719 22 49 1 0 0 0 0 6720 22 23 1 0 0 0 0 6721 23 50 1 0 0 0 0 6722 24 25 1 0 0 0 0 6723 24 29 2 0 0 0 0 6724 25 26 2 0 0 0 0 6725 25 51 1 0 0 0 0 6726 26 27 1 0 0 0 0 6727 26 30 1 0 0 0 0 6728 27 28 2 0 0 0 0 6729 27 52 1 0 0 0 0 6730 28 31 1 0 0 0 0 6731 28 29 1 0 0 0 0 6732 29 53 1 0 0 0 0 6733M END 6734> <ID> 6735Bla_17 6736 6737> <Cathepsin L nM> 67383002 6739 6740> <Cathepsin B nM> 674110000 6742 6743> <FP:MACCS> 674441 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 6745 6746$$$$ 6747Rob_04 6748 MOE2005 2D 6749 6750 45 46 0 0 1 0 0 0 0 0999 V2000 6751 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6752 -0.0090 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6753 -1.3220 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6754 -1.3130 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6755 -2.6070 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6756 -1.2940 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6757 -1.2850 2.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6758 -2.5980 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6759 -2.5790 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6760 -2.5700 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6761 -2.5610 6.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6762 1.3040 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6763 2.5980 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6764 3.9110 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6765 2.6170 2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6766 1.3130 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6767 3.9020 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6768 5.1960 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6769 7.7940 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6770 7.7850 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6771 6.4810 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6772 5.1870 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6773 6.5000 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6774 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6775 1.1740 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6776 0.3940 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6777 -2.5220 -3.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6778 -1.3300 -4.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6779 -0.1220 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6780 -2.3520 -2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6781 -2.0010 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6782 -3.6430 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6783 -3.2140 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6784 -0.2420 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6785 -2.9970 1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6786 -3.7600 3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6787 2.5900 -1.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6788 4.9540 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6789 2.6240 4.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6790 0.2780 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6791 8.8370 0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6792 8.8200 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6793 6.4740 -3.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6794 4.1440 -2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6795 6.5070 1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6796 1 24 1 0 0 0 0 6797 1 12 1 0 0 0 0 6798 1 6 1 0 0 0 0 6799 1 2 1 0 0 0 0 6800 2 25 1 0 0 0 0 6801 2 4 1 0 0 0 0 6802 2 26 1 0 0 0 0 6803 3 4 1 0 0 0 0 6804 3 28 1 0 0 0 0 6805 3 27 1 0 0 0 0 6806 3 29 1 0 0 0 0 6807 4 5 1 0 0 0 0 6808 4 30 1 0 0 0 0 6809 5 32 1 0 0 0 0 6810 5 31 1 0 0 0 0 6811 5 33 1 0 0 0 0 6812 6 7 1 0 0 0 0 6813 6 8 2 0 0 0 0 6814 7 9 1 0 0 0 0 6815 7 34 1 0 0 0 0 6816 9 35 1 0 0 0 0 6817 9 10 1 0 0 0 0 6818 9 36 1 0 0 0 0 6819 10 11 3 0 0 0 0 6820 12 13 1 0 0 0 0 6821 12 16 2 0 0 0 0 6822 13 17 2 0 0 0 0 6823 13 37 1 0 0 0 0 6824 14 17 1 0 0 0 0 6825 14 38 1 0 0 0 0 6826 14 15 2 0 0 0 0 6827 15 39 1 0 0 0 0 6828 15 16 1 0 0 0 0 6829 16 40 1 0 0 0 0 6830 17 18 1 0 0 0 0 6831 18 22 2 0 0 0 0 6832 18 23 1 0 0 0 0 6833 19 20 1 0 0 0 0 6834 19 41 1 0 0 0 0 6835 19 23 2 0 0 0 0 6836 20 21 2 0 0 0 0 6837 20 42 1 0 0 0 0 6838 21 22 1 0 0 0 0 6839 21 43 1 0 0 0 0 6840 22 44 1 0 0 0 0 6841 23 45 1 0 0 0 0 6842M END 6843> <ID> 6844Rob_04 6845 6846> <Cathepsin L nM> 6847498 6848 6849> <Cathepsin B nM> 685010000 6851 6852> <FP:MACCS> 685341 62 74 79 82 90 92 100 110 111 115 117 125 128 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 6854 6855$$$$ 6856Gau_16 6857 MOE2005 2D 6858 6859 54 56 0 0 1 0 0 0 0 0999 V2000 6860 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6861 -2.2580 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6862 -0.7580 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6863 -0.7420 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6864 -2.2420 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6865 -3.0000 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6866 -4.5000 0.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6867 -5.2580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6868 -3.9630 -2.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6869 -6.5520 -0.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6870 -6.0150 -2.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6871 -5.2420 1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6872 -6.7420 1.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6873 -7.5000 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6874 -7.4850 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6875 -8.9840 2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6876 -6.7270 3.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6877 -8.9580 5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6878 -8.3750 6.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6879 -9.0000 0.0530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6880 -8.9910 1.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6881 -9.0090 -1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6882 -10.5000 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6883 -11.2580 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6884 -11.2730 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6885 -10.5150 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6886 -12.7570 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6887 -13.5150 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6888 -12.7730 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6889 1.5000 -0.0090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6890 -9.0150 -2.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6891 -7.4690 5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6892 -6.0180 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6893 -4.5670 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6894 -13.5000 0.0800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6895 -2.8640 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6896 -0.1640 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6897 -0.1360 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6898 -2.8360 2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6899 -3.9000 1.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6900 -4.6360 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6901 -6.1420 2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6902 -6.9370 -0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6903 -7.7150 -1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6904 -5.5270 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6905 -10.1280 5.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6906 -9.0170 3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6907 -9.3840 7.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6908 -7.5600 7.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6909 -10.2840 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6910 -11.6250 0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6911 -10.6790 -4.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6912 -14.7150 -2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6913 -13.3790 -4.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6914 1 30 1 0 0 0 0 6915 1 4 2 0 0 0 0 6916 1 3 1 0 0 0 0 6917 2 6 1 0 0 0 0 6918 2 36 1 0 0 0 0 6919 2 3 2 0 0 0 0 6920 3 37 1 0 0 0 0 6921 4 5 1 0 0 0 0 6922 4 38 1 0 0 0 0 6923 5 6 2 0 0 0 0 6924 5 39 1 0 0 0 0 6925 6 7 1 0 0 0 0 6926 7 12 1 0 0 0 0 6927 7 8 1 1 0 0 0 6928 7 40 1 6 0 0 0 6929 8 10 1 0 0 0 0 6930 8 9 1 0 0 0 0 6931 8 11 1 0 0 0 0 6932 12 13 1 0 0 0 0 6933 12 41 1 0 0 0 0 6934 13 15 1 0 0 0 0 6935 13 14 1 1 0 0 0 6936 13 42 1 6 0 0 0 6937 14 43 1 0 0 0 0 6938 14 20 1 0 0 0 0 6939 14 44 1 0 0 0 0 6940 15 16 2 0 0 0 0 6941 15 17 1 0 0 0 0 6942 17 32 1 0 0 0 0 6943 17 45 1 0 0 0 0 6944 18 32 1 0 0 0 0 6945 18 46 1 0 0 0 0 6946 18 47 1 0 0 0 0 6947 18 19 1 0 0 0 0 6948 19 32 1 0 0 0 0 6949 19 48 1 0 0 0 0 6950 19 49 1 0 0 0 0 6951 20 22 2 0 0 0 0 6952 20 21 2 0 0 0 0 6953 20 23 1 0 0 0 0 6954 23 50 1 0 0 0 0 6955 23 24 1 0 0 0 0 6956 23 51 1 0 0 0 0 6957 24 26 1 0 0 0 0 6958 24 27 2 0 0 0 0 6959 25 26 2 0 0 0 0 6960 25 29 1 0 0 0 0 6961 25 52 1 0 0 0 0 6962 26 31 1 0 0 0 0 6963 27 35 1 0 0 0 0 6964 27 28 1 0 0 0 0 6965 28 29 2 0 0 0 0 6966 28 53 1 0 0 0 0 6967 29 54 1 0 0 0 0 6968 32 33 1 0 0 0 0 6969 33 34 3 0 0 0 0 6970M END 6971> <ID> 6972Gau_16 6973 6974> <Cathepsin L nM> 6975249 6976 6977> <Cathepsin B nM> 697810000 6979 6980> <FP:MACCS> 698122 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165 6982 6983$$$$ 6984Bla_10 6985 MOE2005 2D 6986 6987 43 43 0 0 1 0 0 0 0 0999 V2000 6988 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6989 -1.5000 0.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6990 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6991 1.4830 -2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6992 2.0450 -0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6993 -0.5620 -2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6994 -2.2580 -1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6995 -3.7580 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6996 -4.5170 -2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6997 -4.5000 0.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6998 -6.0000 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6999 -6.7410 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7000 -7.4830 2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7001 -1.5170 -2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7002 -2.2750 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7003 -1.5340 -5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7004 -3.7750 -3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7005 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7006 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7007 3.0170 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7008 2.2750 3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7009 0.7750 3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7010 0.0170 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7011 -0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7012 -2.0930 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7013 -2.8580 -0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7014 -3.8930 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7015 -5.7990 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7016 -7.1300 -0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7017 -1.0550 -2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7018 -0.6030 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7019 -2.8750 -4.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7020 -2.5770 -5.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7021 -0.9400 -6.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7022 -0.4910 -4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7023 -3.7670 -2.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7024 -4.9750 -3.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7025 -3.7830 -5.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7026 2.8520 0.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7027 4.2170 2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7028 2.8820 4.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7029 0.1820 4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7030 -1.1830 2.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7031 1 24 1 6 0 0 0 7032 1 18 1 0 0 0 0 7033 1 3 1 0 0 0 0 7034 1 2 1 1 0 0 0 7035 2 7 1 0 0 0 0 7036 2 25 1 0 0 0 0 7037 3 5 1 0 0 0 0 7038 3 4 1 0 0 0 0 7039 3 6 1 0 0 0 0 7040 7 14 1 1 0 0 0 7041 7 8 1 0 0 0 0 7042 7 26 1 6 0 0 0 7043 8 9 2 0 0 0 0 7044 8 10 1 0 0 0 0 7045 10 11 1 0 0 0 0 7046 10 27 1 0 0 0 0 7047 11 28 1 0 0 0 0 7048 11 12 1 0 0 0 0 7049 11 29 1 0 0 0 0 7050 12 13 3 0 0 0 0 7051 14 30 1 0 0 0 0 7052 14 15 1 0 0 0 0 7053 14 31 1 0 0 0 0 7054 15 17 1 0 0 0 0 7055 15 16 1 0 0 0 0 7056 15 32 1 0 0 0 0 7057 16 34 1 0 0 0 0 7058 16 33 1 0 0 0 0 7059 16 35 1 0 0 0 0 7060 17 37 1 0 0 0 0 7061 17 36 1 0 0 0 0 7062 17 38 1 0 0 0 0 7063 18 19 1 0 0 0 0 7064 18 23 2 0 0 0 0 7065 19 20 2 0 0 0 0 7066 19 39 1 0 0 0 0 7067 20 21 1 0 0 0 0 7068 20 40 1 0 0 0 0 7069 21 22 2 0 0 0 0 7070 21 41 1 0 0 0 0 7071 22 42 1 0 0 0 0 7072 22 23 1 0 0 0 0 7073 23 43 1 0 0 0 0 7074M END 7075> <ID> 7076Bla_10 7077 7078> <Cathepsin L nM> 707934 7080 7081> <Cathepsin B nM> 708210000 7083 7084> <FP:MACCS> 708541 42 54 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 128 131 134 142 149 151 153 154 155 156 158 160 161 162 163 164 165 7086 7087$$$$ 7088Oue24a 7089 MOE2005 2D 7090 7091 50 52 0 0 0 0 0 0 0 0999 V2000 7092 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7093 -1.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7094 -3.0000 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7095 -2.7980 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7096 -4.1300 0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7097 -3.7430 -1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7098 -3.1370 -2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7099 -5.2430 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7100 -5.9860 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7101 -4.7860 -2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7102 -6.0000 -0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7103 -7.4860 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7104 -7.2840 -1.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7105 -8.6160 -2.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7106 -8.2280 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7107 -9.1520 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7108 -9.1440 -4.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7109 -7.4710 -5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7110 -6.8710 -6.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7111 -5.9710 -5.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7112 -6.1730 -6.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7113 -4.8420 -5.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7114 -5.2280 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7115 -4.3140 -3.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7116 -4.3050 -4.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7117 -10.4710 -5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7118 -9.7140 -6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7119 -9.7280 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7120 -9.1280 -3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7121 -10.4860 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7122 -9.8910 -1.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7123 -11.9860 -2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7124 -12.5910 -1.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7125 -12.7280 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7126 -14.2280 -3.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7127 -14.9860 -2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7128 -13.9500 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7129 -15.5910 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7130 -16.0210 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7131 -11.9710 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7132 -12.5660 -6.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7133 -8.2140 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7134 -7.4570 -7.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7135 -6.2570 -7.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7136 -8.2000 -9.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7137 -7.5940 -10.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7138 -9.7000 -9.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7139 -10.2940 -10.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7140 -10.4570 -7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7141 -11.6570 -7.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7142 1 2 3 0 0 0 0 7143 2 3 1 0 0 0 0 7144 3 5 1 0 0 0 0 7145 3 4 1 0 0 0 0 7146 3 6 1 0 0 0 0 7147 6 7 1 0 0 0 0 7148 6 8 1 0 0 0 0 7149 8 9 1 0 0 0 0 7150 8 11 2 0 0 0 0 7151 9 12 1 0 0 0 0 7152 9 10 1 0 0 0 0 7153 9 23 1 0 0 0 0 7154 12 14 1 0 0 0 0 7155 12 13 1 0 0 0 0 7156 12 15 1 0 0 0 0 7157 15 17 1 0 0 0 0 7158 15 16 1 0 0 0 0 7159 15 18 1 0 0 0 0 7160 18 20 1 0 0 0 0 7161 18 19 1 0 0 0 0 7162 18 42 1 0 0 0 0 7163 20 22 1 0 0 0 0 7164 20 21 1 0 0 0 0 7165 20 23 1 0 0 0 0 7166 23 24 1 0 0 0 0 7167 23 25 1 0 0 0 0 7168 26 27 1 0 0 0 0 7169 26 28 1 0 0 0 0 7170 26 40 2 0 0 0 0 7171 27 42 1 0 0 0 0 7172 27 49 2 0 0 0 0 7173 28 29 1 0 0 0 0 7174 28 30 2 0 0 0 0 7175 30 31 1 0 0 0 0 7176 30 32 1 0 0 0 0 7177 32 33 1 0 0 0 0 7178 32 34 2 0 0 0 0 7179 34 35 1 0 0 0 0 7180 34 40 1 0 0 0 0 7181 35 36 1 0 0 0 0 7182 36 38 1 0 0 0 0 7183 36 37 1 0 0 0 0 7184 36 39 1 0 0 0 0 7185 40 41 1 0 0 0 0 7186 42 43 2 0 0 0 0 7187 43 44 1 0 0 0 0 7188 43 45 1 0 0 0 0 7189 45 47 2 0 0 0 0 7190 45 46 1 0 0 0 0 7191 47 49 1 0 0 0 0 7192 47 48 1 0 0 0 0 7193 49 50 1 0 0 0 0 7194M END 7195> <ID> 7196Oue24a 7197 7198> <Cathepsin L nM> 71997280 7200 7201> <Cathepsin B nM> 72029880 7203 7204> <FP:MACCS> 720541 59 62 64 79 81 82 88 90 91 92 93 100 110 111 117 118 125 128 129 142 144 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165 7206 7207$$$$ 7208Gau_07 7209 MOE2005 2D 7210 7211 43 44 0 0 1 0 0 0 0 0999 V2000 7212 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7213 -1.3100 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7214 -0.0070 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7215 -1.2950 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7216 -2.5980 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7217 -2.6050 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7218 -3.9080 -2.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7219 -3.9150 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7220 -3.9220 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7221 -2.4150 -3.7380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7222 -5.4150 -3.7240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7223 -5.2030 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7224 -6.5060 -2.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7225 -6.5130 -3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7226 -7.8010 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7227 -9.1040 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7228 -7.7940 0.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7229 -8.0240 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7230 -6.9580 2.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7231 -9.0900 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7232 -10.2840 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7233 -10.4730 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7234 -7.8230 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7235 1.3030 0.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7236 -7.8160 -4.4630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7237 -9.1110 -3.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7238 -1.3160 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7239 1.0290 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7240 -1.2900 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7241 -3.6340 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7242 -3.9080 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7243 -5.1980 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7244 -6.5060 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7245 -5.9220 -3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7246 -6.1080 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7247 -6.7520 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7248 -9.7350 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7249 -11.4300 -0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7250 -10.2070 2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7251 -11.6710 1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7252 -9.0230 -5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7253 -7.8280 -7.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7254 -6.6230 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7255 1 24 1 0 0 0 0 7256 1 4 2 0 0 0 0 7257 1 3 1 0 0 0 0 7258 2 6 1 0 0 0 0 7259 2 27 1 0 0 0 0 7260 2 3 2 0 0 0 0 7261 3 28 1 0 0 0 0 7262 4 5 1 0 0 0 0 7263 4 29 1 0 0 0 0 7264 5 6 2 0 0 0 0 7265 5 30 1 0 0 0 0 7266 6 7 1 0 0 0 0 7267 7 12 1 0 0 0 0 7268 7 8 1 1 0 0 0 7269 7 31 1 6 0 0 0 7270 8 10 1 0 0 0 0 7271 8 9 1 0 0 0 0 7272 8 11 1 0 0 0 0 7273 12 13 1 0 0 0 0 7274 12 32 1 0 0 0 0 7275 13 15 1 0 0 0 0 7276 13 14 1 1 0 0 0 7277 13 33 1 6 0 0 0 7278 14 34 1 0 0 0 0 7279 14 25 1 0 0 0 0 7280 14 35 1 0 0 0 0 7281 15 16 2 0 0 0 0 7282 15 17 1 0 0 0 0 7283 17 20 1 0 0 0 0 7284 17 36 1 0 0 0 0 7285 18 20 1 0 0 0 0 7286 18 19 3 0 0 0 0 7287 20 21 1 0 0 0 0 7288 20 22 1 0 0 0 0 7289 21 37 1 0 0 0 0 7290 21 38 1 0 0 0 0 7291 21 22 1 0 0 0 0 7292 22 39 1 0 0 0 0 7293 22 40 1 0 0 0 0 7294 23 25 1 0 0 0 0 7295 23 42 1 0 0 0 0 7296 23 41 1 0 0 0 0 7297 23 43 1 0 0 0 0 7298 25 26 2 0 0 0 0 7299M END 7300> <ID> 7301Gau_07 7302 7303> <Cathepsin L nM> 730410000 7305 7306> <Cathepsin B nM> 73079724 7308 7309> <FP:MACCS> 731022 41 42 51 54 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 131 132 133 134 136 142 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165 7311 7312$$$$ 7313Bla_16 7314 MOE2005 2D 7315 7316 53 54 0 0 1 0 0 0 0 0999 V2000 7317 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7318 -0.7470 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7319 -0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7320 -1.5060 2.5940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7321 -2.0500 0.5440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7322 0.5440 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7323 -2.2470 -1.3050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7324 -2.9940 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7325 -4.4940 -2.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7326 -2.2400 -3.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7327 -2.9870 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7328 -2.2340 -6.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7329 -1.4800 -7.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7330 -3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7331 -4.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7332 -5.2530 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7333 -5.2470 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7334 1.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7335 2.2530 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7336 3.7530 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7337 4.5000 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7338 3.7470 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7339 2.2470 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7340 6.0000 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7341 6.7470 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7342 8.2470 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7343 9.0000 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7344 8.2530 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7345 6.7530 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7346 10.5000 0.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7347 8.9940 2.6210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7348 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7349 -0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7350 -1.6470 -2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7351 -1.0400 -3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7352 -3.9080 -4.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7353 -3.9040 -5.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7354 -2.4370 0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7355 -3.2110 1.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7356 -5.7000 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7357 -4.2160 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7358 -5.8560 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7359 -6.2910 0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7360 -6.2880 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7361 -5.8440 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7362 -4.2060 -1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7363 1.6560 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7364 4.3560 -2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7365 4.3440 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7366 1.6440 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7367 6.1440 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7368 8.8560 -2.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7369 6.1560 -2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7370 1 32 1 1 0 0 0 7371 1 18 1 0 0 0 0 7372 1 3 1 0 0 0 0 7373 1 2 1 6 0 0 0 7374 2 7 1 0 0 0 0 7375 2 33 1 0 0 0 0 7376 3 5 1 0 0 0 0 7377 3 4 1 0 0 0 0 7378 3 6 1 0 0 0 0 7379 7 14 1 6 0 0 0 7380 7 8 1 0 0 0 0 7381 7 34 1 1 0 0 0 7382 8 9 2 0 0 0 0 7383 8 10 1 0 0 0 0 7384 10 11 1 0 0 0 0 7385 10 35 1 0 0 0 0 7386 11 36 1 0 0 0 0 7387 11 12 1 0 0 0 0 7388 11 37 1 0 0 0 0 7389 12 13 3 0 0 0 0 7390 14 38 1 0 0 0 0 7391 14 15 1 0 0 0 0 7392 14 39 1 0 0 0 0 7393 15 17 1 0 0 0 0 7394 15 16 1 0 0 0 0 7395 15 40 1 0 0 0 0 7396 16 42 1 0 0 0 0 7397 16 41 1 0 0 0 0 7398 16 43 1 0 0 0 0 7399 17 45 1 0 0 0 0 7400 17 44 1 0 0 0 0 7401 17 46 1 0 0 0 0 7402 18 19 1 0 0 0 0 7403 18 23 2 0 0 0 0 7404 19 20 2 0 0 0 0 7405 19 47 1 0 0 0 0 7406 20 21 1 0 0 0 0 7407 20 48 1 0 0 0 0 7408 21 22 2 0 0 0 0 7409 21 24 1 0 0 0 0 7410 22 49 1 0 0 0 0 7411 22 23 1 0 0 0 0 7412 23 50 1 0 0 0 0 7413 24 25 1 0 0 0 0 7414 24 29 2 0 0 0 0 7415 25 26 2 0 0 0 0 7416 25 51 1 0 0 0 0 7417 26 27 1 0 0 0 0 7418 26 31 1 0 0 0 0 7419 27 28 2 0 0 0 0 7420 27 30 1 0 0 0 0 7421 28 52 1 0 0 0 0 7422 28 29 1 0 0 0 0 7423 29 53 1 0 0 0 0 7424M END 7425> <ID> 7426Bla_16 7427 7428> <Cathepsin L nM> 74291001 7430 7431> <Cathepsin B nM> 74328869 7433 7434> <FP:MACCS> 743541 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 144 145 149 150 151 153 154 155 156 158 160 161 162 163 164 165 7436 7437$$$$ 7438Gau_24 7439 MOE2005 2D 7440 7441 51 53 0 0 1 0 0 0 0 0999 V2000 7442 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7443 2.2480 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7444 0.7480 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7445 0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7446 2.2520 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7447 3.0000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7448 4.5000 -0.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7449 5.2480 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7450 5.9960 -2.6070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7451 6.5480 -0.5590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7452 3.9480 -2.0550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7453 5.2520 1.2910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7454 6.7520 1.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7455 7.5040 2.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7456 9.0040 2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7457 6.7560 3.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7458 8.4230 6.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7459 8.9950 4.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7460 7.5080 5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7461 6.0600 5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7462 4.6110 5.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7463 7.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7464 9.0020 1.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7465 8.9980 -1.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7466 9.0000 -0.0140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7467 10.5000 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7468 12.7480 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7469 11.2480 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7470 11.2520 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7471 12.7520 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7472 13.5000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7473 13.4960 -2.6190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7474 15.0000 -0.0230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7475 -1.2000 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7476 2.8460 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7477 0.1460 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7478 0.1540 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7479 2.8540 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7480 3.9000 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7481 4.6540 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7482 6.1520 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7483 5.5560 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7484 9.4360 7.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7485 7.6140 7.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7486 10.1670 5.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7487 9.0450 3.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7488 6.9360 -0.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7489 7.7070 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7490 10.6460 -2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7491 10.6540 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7492 13.3540 2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7493 1 34 1 0 0 0 0 7494 1 4 2 0 0 0 0 7495 1 3 1 0 0 0 0 7496 2 6 1 0 0 0 0 7497 2 35 1 0 0 0 0 7498 2 3 2 0 0 0 0 7499 3 36 1 0 0 0 0 7500 4 5 1 0 0 0 0 7501 4 37 1 0 0 0 0 7502 5 6 2 0 0 0 0 7503 5 38 1 0 0 0 0 7504 6 7 1 0 0 0 0 7505 7 12 1 6 0 0 0 7506 7 8 1 0 0 0 0 7507 7 39 1 1 0 0 0 7508 8 10 1 0 0 0 0 7509 8 9 1 0 0 0 0 7510 8 11 1 0 0 0 0 7511 12 13 1 0 0 0 0 7512 12 40 1 0 0 0 0 7513 13 22 1 6 0 0 0 7514 13 14 1 0 0 0 0 7515 13 41 1 1 0 0 0 7516 14 15 2 0 0 0 0 7517 14 16 1 0 0 0 0 7518 16 19 1 0 0 0 0 7519 16 42 1 0 0 0 0 7520 17 19 1 0 0 0 0 7521 17 43 1 0 0 0 0 7522 17 44 1 0 0 0 0 7523 17 18 1 0 0 0 0 7524 18 19 1 0 0 0 0 7525 18 45 1 0 0 0 0 7526 18 46 1 0 0 0 0 7527 19 20 1 0 0 0 0 7528 20 21 3 0 0 0 0 7529 22 47 1 0 0 0 0 7530 22 25 1 0 0 0 0 7531 22 48 1 0 0 0 0 7532 23 25 2 0 0 0 0 7533 24 25 2 0 0 0 0 7534 25 26 1 0 0 0 0 7535 26 28 1 0 0 0 0 7536 26 29 2 0 0 0 0 7537 27 28 2 0 0 0 0 7538 27 31 1 0 0 0 0 7539 27 32 1 0 0 0 0 7540 28 49 1 0 0 0 0 7541 29 50 1 0 0 0 0 7542 29 30 1 0 0 0 0 7543 30 31 2 0 0 0 0 7544 30 51 1 0 0 0 0 7545 31 33 1 0 0 0 0 7546M END 7547> <ID> 7548Gau_24 7549 7550> <Cathepsin L nM> 755124 7552 7553> <Cathepsin B nM> 75548507 7555 7556> <FP:MACCS> 755722 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165 7558 7559$$$$ 7560Gau_04 7561 MOE2005 2D 7562 7563 43 44 0 0 1 0 0 0 0 0999 V2000 7564 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7565 -1.3100 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7566 -0.0070 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7567 -1.2950 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7568 -2.5980 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7569 -2.6050 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7570 -3.9080 -2.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7571 -3.9150 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7572 -3.9220 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7573 -2.4150 -3.7380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7574 -5.4150 -3.7240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7575 -5.2030 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7576 -6.5060 -2.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7577 -6.5130 -3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7578 -7.8010 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7579 -9.1040 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7580 -7.7940 0.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7581 -8.0240 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7582 -6.9580 2.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7583 -9.0900 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7584 -10.2840 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7585 -10.4730 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7586 -7.8230 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7587 1.3030 0.7440 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7588 -7.8160 -4.4630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7589 -9.1110 -3.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7590 -1.3160 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7591 1.0290 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7592 -1.2900 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7593 -3.6340 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7594 -3.9080 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7595 -5.1980 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7596 -6.5060 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7597 -5.9220 -3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7598 -6.1080 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7599 -6.7520 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7600 -9.7350 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7601 -11.4300 -0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7602 -10.2070 2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7603 -11.6710 1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7604 -9.0230 -5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7605 -7.8280 -7.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7606 -6.6230 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7607 1 24 1 0 0 0 0 7608 1 4 2 0 0 0 0 7609 1 3 1 0 0 0 0 7610 2 6 1 0 0 0 0 7611 2 27 1 0 0 0 0 7612 2 3 2 0 0 0 0 7613 3 28 1 0 0 0 0 7614 4 5 1 0 0 0 0 7615 4 29 1 0 0 0 0 7616 5 6 2 0 0 0 0 7617 5 30 1 0 0 0 0 7618 6 7 1 0 0 0 0 7619 7 12 1 0 0 0 0 7620 7 8 1 1 0 0 0 7621 7 31 1 6 0 0 0 7622 8 10 1 0 0 0 0 7623 8 9 1 0 0 0 0 7624 8 11 1 0 0 0 0 7625 12 13 1 0 0 0 0 7626 12 32 1 0 0 0 0 7627 13 15 1 0 0 0 0 7628 13 14 1 1 0 0 0 7629 13 33 1 6 0 0 0 7630 14 34 1 0 0 0 0 7631 14 25 1 0 0 0 0 7632 14 35 1 0 0 0 0 7633 15 16 2 0 0 0 0 7634 15 17 1 0 0 0 0 7635 17 20 1 0 0 0 0 7636 17 36 1 0 0 0 0 7637 18 20 1 0 0 0 0 7638 18 19 3 0 0 0 0 7639 20 21 1 0 0 0 0 7640 20 22 1 0 0 0 0 7641 21 37 1 0 0 0 0 7642 21 38 1 0 0 0 0 7643 21 22 1 0 0 0 0 7644 22 39 1 0 0 0 0 7645 22 40 1 0 0 0 0 7646 23 25 1 0 0 0 0 7647 23 42 1 0 0 0 0 7648 23 41 1 0 0 0 0 7649 23 43 1 0 0 0 0 7650 25 26 2 0 0 0 0 7651M END 7652> <ID> 7653Gau_04 7654 7655> <Cathepsin L nM> 765610000 7657 7658> <Cathepsin B nM> 76598029 7660 7661> <FP:MACCS> 766222 41 42 46 51 54 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 131 132 133 134 136 142 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165 7663 7664$$$$ 7665Tri18b 7666 MOE2005 2D 7667 7668 40 41 0 0 0 0 0 0 0 0999 V2000 7669 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7670 1.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7671 3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7672 2.7880 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7673 4.1260 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7674 3.7540 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7675 3.1580 2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7676 5.2540 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7677 6.0090 2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7678 6.7540 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7679 6.4530 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7680 6.0000 -0.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7681 7.3110 3.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7682 7.7170 2.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7683 8.4930 3.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7684 7.3160 4.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7685 8.4970 4.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7686 7.7300 5.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7687 6.0200 5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7688 6.7940 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7689 5.2520 6.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7690 4.7180 4.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7691 4.3120 5.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7692 3.5350 4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7693 4.7130 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7694 4.2980 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7695 3.5320 3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7696 8.2540 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7697 9.0000 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7698 9.0090 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7699 10.5000 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7700 11.1040 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7701 11.2450 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7702 12.7450 -1.3440 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7703 10.4910 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7704 11.0870 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7705 8.9910 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7706 8.3870 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7707 8.2450 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7708 7.0450 -1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7709 1 2 3 0 0 0 0 7710 2 3 1 0 0 0 0 7711 3 5 1 0 0 0 0 7712 3 4 1 0 0 0 0 7713 3 6 1 0 0 0 0 7714 6 7 1 0 0 0 0 7715 6 8 1 0 0 0 0 7716 8 9 1 0 0 0 0 7717 8 12 2 0 0 0 0 7718 9 13 1 0 0 0 0 7719 9 10 1 0 0 0 0 7720 9 25 1 0 0 0 0 7721 10 11 1 0 0 0 0 7722 10 28 1 0 0 0 0 7723 13 15 1 0 0 0 0 7724 13 14 1 0 0 0 0 7725 13 16 1 0 0 0 0 7726 16 18 1 0 0 0 0 7727 16 17 1 0 0 0 0 7728 16 19 1 0 0 0 0 7729 19 21 1 0 0 0 0 7730 19 20 1 0 0 0 0 7731 19 22 1 0 0 0 0 7732 22 24 1 0 0 0 0 7733 22 23 1 0 0 0 0 7734 22 25 1 0 0 0 0 7735 25 26 1 0 0 0 0 7736 25 27 1 0 0 0 0 7737 28 29 1 0 0 0 0 7738 28 30 2 0 0 0 0 7739 29 31 1 0 0 0 0 7740 29 39 2 0 0 0 0 7741 31 32 1 0 0 0 0 7742 31 33 2 0 0 0 0 7743 33 34 1 0 0 0 0 7744 33 35 1 0 0 0 0 7745 35 36 1 0 0 0 0 7746 35 37 2 0 0 0 0 7747 37 38 1 0 0 0 0 7748 37 39 1 0 0 0 0 7749 39 40 1 0 0 0 0 7750M END 7751> <ID> 7752Tri18b 7753 7754> <Cathepsin L nM> 77557900 7756 7757> <Cathepsin B nM> 77587900 7759 7760> <FP:MACCS> 776141 46 54 66 79 82 87 90 91 92 95 100 104 107 110 111 112 117 118 128 129 131 133 134 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165 7762 7763$$$$ 7764Gau_01 7765 MOE2005 2D 7766 7767 63 65 0 0 1 0 0 0 0 0999 V2000 7768 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7769 1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7770 2.2520 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7771 1.5040 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7772 0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7773 -0.7480 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7774 -2.2480 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7775 -4.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7776 -3.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7777 -2.9960 2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7778 -4.4960 2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7779 -5.2480 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7780 -6.7480 1.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7781 -7.4960 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7782 -8.7960 1.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7783 -6.1960 3.3570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7784 -8.2450 3.9080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7785 -7.5000 0.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7786 -9.0000 0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7787 -9.7480 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7788 -11.2480 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7789 -12.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7790 -11.9960 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7791 -9.7520 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7792 -11.2520 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7793 -9.0040 -2.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7794 -8.3070 -4.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7795 -6.8590 -4.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7796 5.2520 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7797 3.7520 1.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7798 3.7500 -0.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7799 3.7540 2.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7800 -9.7550 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7801 -10.6700 -5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7802 -11.2420 -3.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7803 -0.6010 -1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7804 2.0990 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7805 2.1050 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7806 -0.5950 3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7807 -5.1010 -1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7808 -2.4010 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7809 -2.3950 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7810 -5.0950 3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7811 -6.1480 0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7812 -6.9010 -1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7813 -8.4000 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7814 -9.1840 1.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7815 -9.9550 2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7816 -12.4480 1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7817 -13.0380 0.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7818 -12.6010 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7819 -10.9620 -0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7820 -10.9560 3.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7821 -12.5950 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7822 -13.0360 2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7823 -7.8040 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7824 5.2500 0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7825 6.4520 1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7826 5.2540 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7827 -9.8610 -5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7828 -11.6830 -5.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7829 -11.2930 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7830 -12.4140 -3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7831 1 36 1 0 0 0 0 7832 1 6 2 0 0 0 0 7833 1 2 1 0 0 0 0 7834 2 37 1 0 0 0 0 7835 2 3 2 0 0 0 0 7836 3 4 1 0 0 0 0 7837 3 30 1 0 0 0 0 7838 4 5 2 0 0 0 0 7839 4 38 1 0 0 0 0 7840 5 6 1 0 0 0 0 7841 5 39 1 0 0 0 0 7842 6 7 1 0 0 0 0 7843 7 9 1 0 0 0 0 7844 7 10 2 0 0 0 0 7845 8 9 2 0 0 0 0 7846 8 12 1 0 0 0 0 7847 8 40 1 0 0 0 0 7848 9 41 1 0 0 0 0 7849 10 42 1 0 0 0 0 7850 10 11 1 0 0 0 0 7851 11 12 2 0 0 0 0 7852 11 43 1 0 0 0 0 7853 12 13 1 0 0 0 0 7854 13 18 1 6 0 0 0 7855 13 14 1 0 0 0 0 7856 13 44 1 1 0 0 0 7857 14 16 1 0 0 0 0 7858 14 15 1 0 0 0 0 7859 14 17 1 0 0 0 0 7860 18 19 1 0 0 0 0 7861 18 45 1 0 0 0 0 7862 19 24 1 0 0 0 0 7863 19 20 1 6 0 0 0 7864 19 46 1 1 0 0 0 7865 20 47 1 0 0 0 0 7866 20 21 1 0 0 0 0 7867 20 48 1 0 0 0 0 7868 21 23 1 0 0 0 0 7869 21 22 1 0 0 0 0 7870 21 49 1 0 0 0 0 7871 22 51 1 0 0 0 0 7872 22 50 1 0 0 0 0 7873 22 52 1 0 0 0 0 7874 23 54 1 0 0 0 0 7875 23 53 1 0 0 0 0 7876 23 55 1 0 0 0 0 7877 24 25 2 0 0 0 0 7878 24 26 1 0 0 0 0 7879 26 33 1 0 0 0 0 7880 26 56 1 0 0 0 0 7881 27 33 1 0 0 0 0 7882 27 28 3 0 0 0 0 7883 29 30 1 0 0 0 0 7884 29 58 1 0 0 0 0 7885 29 57 1 0 0 0 0 7886 29 59 1 0 0 0 0 7887 30 31 2 0 0 0 0 7888 30 32 2 0 0 0 0 7889 33 34 1 0 0 0 0 7890 33 35 1 0 0 0 0 7891 34 60 1 0 0 0 0 7892 34 61 1 0 0 0 0 7893 34 35 1 0 0 0 0 7894 35 62 1 0 0 0 0 7895 35 63 1 0 0 0 0 7896M END 7897> <ID> 7898Gau_01 7899 7900> <Cathepsin L nM> 7901456 7902 7903> <Cathepsin B nM> 79047740 7905 7906> <FP:MACCS> 790722 41 42 51 54 55 58 59 60 61 62 64 66 67 73 74 79 81 88 90 92 93 95 102 104 106 107 110 111 112 115 117 124 125 130 131 133 134 136 141 142 145 146 147 148 149 151 154 155 156 158 159 160 161 162 163 164 165 7908 7909$$$$ 7910Bla_20 7911 MOE2005 2D 7912 7913 54 55 0 0 1 0 0 0 0 0999 V2000 7914 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7915 -0.7510 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7916 -0.7490 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7917 -2.0490 0.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7918 0.5500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7919 -1.4990 2.5990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7920 -2.2510 -1.2980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7921 -3.0010 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7922 -4.5010 -2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7923 -2.2520 -3.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7924 -3.0030 -5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7925 -2.2530 -6.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7926 -1.5040 -7.7940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7927 -3.0000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7928 -4.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7929 -5.2490 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7930 -5.2510 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7931 1.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7932 2.2490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7933 3.7490 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7934 4.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7935 3.7510 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7936 2.2510 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7937 6.0000 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7938 6.7510 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7939 8.2510 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7940 9.0000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7941 8.2490 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7942 6.7490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7943 10.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7944 12.0000 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7945 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7946 -0.1510 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7947 -1.6510 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7948 -1.0520 -3.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7949 -3.9220 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7950 -3.9220 -5.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7951 -2.4360 0.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7952 -3.2080 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7953 -5.7000 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7954 -4.2100 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7955 -5.8490 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7956 -6.2890 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7957 -6.2900 -0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7958 -5.8510 -2.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7959 -4.2120 -1.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7960 1.6490 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7961 4.3490 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7962 4.3510 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7963 1.6510 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7964 6.1510 2.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7965 8.8510 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7966 8.8490 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7967 6.1490 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7968 1 32 1 1 0 0 0 7969 1 18 1 0 0 0 0 7970 1 3 1 6 0 0 0 7971 1 2 1 0 0 0 0 7972 2 7 1 0 0 0 0 7973 2 33 1 0 0 0 0 7974 3 5 1 0 0 0 0 7975 3 4 1 0 0 0 0 7976 3 6 1 0 0 0 0 7977 7 14 1 6 0 0 0 7978 7 8 1 0 0 0 0 7979 7 34 1 1 0 0 0 7980 8 9 2 0 0 0 0 7981 8 10 1 0 0 0 0 7982 10 11 1 0 0 0 0 7983 10 35 1 0 0 0 0 7984 11 36 1 0 0 0 0 7985 11 12 1 0 0 0 0 7986 11 37 1 0 0 0 0 7987 12 13 3 0 0 0 0 7988 14 38 1 0 0 0 0 7989 14 15 1 0 0 0 0 7990 14 39 1 0 0 0 0 7991 15 17 1 0 0 0 0 7992 15 16 1 0 0 0 0 7993 15 40 1 0 0 0 0 7994 16 42 1 0 0 0 0 7995 16 41 1 0 0 0 0 7996 16 43 1 0 0 0 0 7997 17 45 1 0 0 0 0 7998 17 44 1 0 0 0 0 7999 17 46 1 0 0 0 0 8000 18 19 1 0 0 0 0 8001 18 23 2 0 0 0 0 8002 19 20 2 0 0 0 0 8003 19 47 1 0 0 0 0 8004 20 21 1 0 0 0 0 8005 20 48 1 0 0 0 0 8006 21 22 2 0 0 0 0 8007 21 24 1 0 0 0 0 8008 22 49 1 0 0 0 0 8009 22 23 1 0 0 0 0 8010 23 50 1 0 0 0 0 8011 24 25 1 0 0 0 0 8012 24 29 2 0 0 0 0 8013 25 26 2 0 0 0 0 8014 25 51 1 0 0 0 0 8015 26 27 1 0 0 0 0 8016 26 52 1 0 0 0 0 8017 27 28 2 0 0 0 0 8018 27 30 1 0 0 0 0 8019 28 53 1 0 0 0 0 8020 28 29 1 0 0 0 0 8021 29 54 1 0 0 0 0 8022 30 31 3 0 0 0 0 8023M END 8024> <ID> 8025Bla_20 8026 8027> <Cathepsin L nM> 8028344 8029 8030> <Cathepsin B nM> 80317392 8032 8033> <FP:MACCS> 803441 42 54 62 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 8035 8036$$$$ 8037Gau_19 8038 MOE2005 2D 8039 8040 51 53 0 0 1 0 0 0 0 0999 V2000 8041 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8042 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8043 0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8044 0.7610 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8045 2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8046 3.0000 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8047 4.5000 0.0380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8048 5.2610 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8049 6.5530 -0.4940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8050 6.0220 -2.5480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8051 3.9680 -2.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8052 5.2390 1.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8053 6.7390 1.3560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8054 7.4780 2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8055 8.9780 2.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8056 6.7170 3.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8057 8.3590 6.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8058 8.9450 5.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8059 -1.5000 -0.0130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8060 7.4560 5.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8061 6.0040 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8062 4.5520 6.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8063 7.5000 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8064 8.9870 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8065 9.0120 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8066 9.0000 0.0760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8067 10.5000 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8068 12.7390 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8069 11.2390 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8070 11.2600 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8071 12.7600 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8072 13.5000 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8073 15.0000 0.1260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8074 2.8300 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8075 0.1300 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8076 0.1700 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8077 2.8700 -2.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8078 3.9000 1.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8079 4.6300 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8080 6.1390 2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8081 5.5170 3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8082 9.3660 7.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8083 7.5410 7.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8084 10.1140 5.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8085 9.0070 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8086 6.9380 -0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8087 7.7180 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8088 13.3300 2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8089 10.6300 2.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8090 10.6690 -2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8091 13.3690 -2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8092 1 19 1 0 0 0 0 8093 1 4 2 0 0 0 0 8094 1 3 1 0 0 0 0 8095 2 6 1 0 0 0 0 8096 2 34 1 0 0 0 0 8097 2 3 2 0 0 0 0 8098 3 35 1 0 0 0 0 8099 4 5 1 0 0 0 0 8100 4 36 1 0 0 0 0 8101 5 6 2 0 0 0 0 8102 5 37 1 0 0 0 0 8103 6 7 1 0 0 0 0 8104 7 12 1 6 0 0 0 8105 7 8 1 0 0 0 0 8106 7 38 1 1 0 0 0 8107 8 10 1 0 0 0 0 8108 8 9 1 0 0 0 0 8109 8 11 1 0 0 0 0 8110 12 13 1 0 0 0 0 8111 12 39 1 0 0 0 0 8112 13 23 1 6 0 0 0 8113 13 14 1 0 0 0 0 8114 13 40 1 1 0 0 0 8115 14 15 2 0 0 0 0 8116 14 16 1 0 0 0 0 8117 16 20 1 0 0 0 0 8118 16 41 1 0 0 0 0 8119 17 20 1 0 0 0 0 8120 17 42 1 0 0 0 0 8121 17 43 1 0 0 0 0 8122 17 18 1 0 0 0 0 8123 18 20 1 0 0 0 0 8124 18 44 1 0 0 0 0 8125 18 45 1 0 0 0 0 8126 20 21 1 0 0 0 0 8127 21 22 3 0 0 0 0 8128 23 46 1 0 0 0 0 8129 23 26 1 0 0 0 0 8130 23 47 1 0 0 0 0 8131 24 26 2 0 0 0 0 8132 25 26 2 0 0 0 0 8133 26 27 1 0 0 0 0 8134 27 29 1 0 0 0 0 8135 27 30 2 0 0 0 0 8136 28 29 2 0 0 0 0 8137 28 32 1 0 0 0 0 8138 28 48 1 0 0 0 0 8139 29 49 1 0 0 0 0 8140 30 50 1 0 0 0 0 8141 30 31 1 0 0 0 0 8142 31 32 2 0 0 0 0 8143 31 51 1 0 0 0 0 8144 32 33 1 0 0 0 0 8145M END 8146> <ID> 8147Gau_19 8148 8149> <Cathepsin L nM> 815022 8151 8152> <Cathepsin B nM> 81537280 8154 8155> <FP:MACCS> 815622 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165 8157 8158$$$$ 8159Bla_24 8160 MOE2005 2D 8161 8162 59 60 0 0 1 0 0 0 0 0999 V2000 8163 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8164 -0.7610 1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8165 -0.7390 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8166 -1.4780 -2.6110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8167 -2.0440 -0.5660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8168 0.5660 -2.0440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8169 -2.2610 1.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8170 -3.0220 2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8171 -4.5220 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8172 -2.2830 3.8780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8173 -3.0440 5.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8174 -2.3050 6.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8175 -1.5660 7.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8176 -3.0000 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8177 -4.5000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8178 -5.2390 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8179 -5.2610 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8180 1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8181 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8182 3.7390 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8183 4.5000 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8184 3.7610 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8185 2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8186 6.0000 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8187 6.7610 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8188 8.2610 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8189 9.0000 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8190 8.2390 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8191 6.7390 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8192 9.7820 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8193 9.0220 -2.5220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8194 10.3140 -1.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8195 7.7290 -3.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8196 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8197 -0.1700 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8198 -1.6610 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8199 -1.0830 3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8200 -3.9560 4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8201 -3.9690 5.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8202 -2.4340 -0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8203 -3.1980 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8204 -5.7000 -0.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8205 -6.2830 -0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8206 -5.8300 -2.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8207 -4.1950 -1.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8208 -4.2270 1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8209 -5.8700 2.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8210 -6.2950 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8211 1.6300 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8212 4.3300 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8213 4.3700 -2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8214 1.6700 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8215 6.1700 -2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8216 10.2000 0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8217 8.8300 2.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8218 6.1300 2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8219 8.7480 -4.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8220 10.3910 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8221 10.8170 -3.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8222 1 34 1 6 0 0 0 8223 1 18 1 0 0 0 0 8224 1 3 1 1 0 0 0 8225 1 2 1 0 0 0 0 8226 2 7 1 0 0 0 0 8227 2 35 1 0 0 0 0 8228 3 5 1 0 0 0 0 8229 3 4 1 0 0 0 0 8230 3 6 1 0 0 0 0 8231 7 14 1 1 0 0 0 8232 7 8 1 0 0 0 0 8233 7 36 1 6 0 0 0 8234 8 9 2 0 0 0 0 8235 8 10 1 0 0 0 0 8236 10 11 1 0 0 0 0 8237 10 37 1 0 0 0 0 8238 11 38 1 0 0 0 0 8239 11 12 1 0 0 0 0 8240 11 39 1 0 0 0 0 8241 12 13 3 0 0 0 0 8242 14 40 1 0 0 0 0 8243 14 15 1 0 0 0 0 8244 14 41 1 0 0 0 0 8245 15 17 1 0 0 0 0 8246 15 16 1 0 0 0 0 8247 15 42 1 0 0 0 0 8248 16 44 1 0 0 0 0 8249 16 43 1 0 0 0 0 8250 16 45 1 0 0 0 0 8251 17 47 1 0 0 0 0 8252 17 46 1 0 0 0 0 8253 17 48 1 0 0 0 0 8254 18 19 1 0 0 0 0 8255 18 23 2 0 0 0 0 8256 19 20 2 0 0 0 0 8257 19 49 1 0 0 0 0 8258 20 21 1 0 0 0 0 8259 20 50 1 0 0 0 0 8260 21 22 2 0 0 0 0 8261 21 24 1 0 0 0 0 8262 22 51 1 0 0 0 0 8263 22 23 1 0 0 0 0 8264 23 52 1 0 0 0 0 8265 24 25 1 0 0 0 0 8266 24 29 2 0 0 0 0 8267 25 26 2 0 0 0 0 8268 25 53 1 0 0 0 0 8269 26 27 1 0 0 0 0 8270 26 31 1 0 0 0 0 8271 27 28 2 0 0 0 0 8272 27 54 1 0 0 0 0 8273 28 55 1 0 0 0 0 8274 28 29 1 0 0 0 0 8275 29 56 1 0 0 0 0 8276 30 31 1 0 0 0 0 8277 30 58 1 0 0 0 0 8278 30 57 1 0 0 0 0 8279 30 59 1 0 0 0 0 8280 31 32 2 0 0 0 0 8281 31 33 2 0 0 0 0 8282M END 8283> <ID> 8284Bla_24 8285 8286> <Cathepsin L nM> 82871480 8288 8289> <Cathepsin B nM> 82906984 8291 8292> <FP:MACCS> 829341 42 51 54 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 91 92 93 95 100 102 104 106 107 110 111 112 115 117 124 125 128 130 131 134 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165 8294 8295$$$$ 8296Gau_21 8297 MOE2005 2D 8298 8299 51 53 0 0 1 0 0 0 0 0999 V2000 8300 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8301 2.2420 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8302 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8303 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8304 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8305 3.0000 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8306 4.5000 -0.0290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8307 5.2420 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8308 5.9830 -2.6370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8309 3.9380 -2.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8310 6.5450 -0.5910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8311 5.2580 1.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8312 6.7580 1.2550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8313 7.5170 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8314 9.0170 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8315 6.7750 3.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8316 8.4540 6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8317 9.0190 4.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8318 7.5340 5.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8319 6.0870 5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8320 4.6410 5.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8321 7.5000 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8322 8.9900 -1.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8323 9.0100 1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8324 9.0000 -0.0580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8325 10.5000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8326 12.7410 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8327 11.2410 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8328 11.2580 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8329 12.7580 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8330 13.5000 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8331 13.4830 -2.6850 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8332 -1.2000 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8333 2.8350 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8334 0.1350 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8335 0.1650 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8336 2.8650 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8337 3.9000 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8338 4.6650 2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8339 6.1580 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8340 5.5750 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8341 9.4700 6.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8342 7.6490 7.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8343 10.1930 5.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8344 9.0640 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8345 6.9350 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8346 7.7010 -1.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8347 10.6350 -2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8348 10.6650 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8349 13.3650 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8350 14.7000 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8351 1 33 1 0 0 0 0 8352 1 4 2 0 0 0 0 8353 1 3 1 0 0 0 0 8354 2 6 1 0 0 0 0 8355 2 34 1 0 0 0 0 8356 2 3 2 0 0 0 0 8357 3 35 1 0 0 0 0 8358 4 5 1 0 0 0 0 8359 4 36 1 0 0 0 0 8360 5 6 2 0 0 0 0 8361 5 37 1 0 0 0 0 8362 6 7 1 0 0 0 0 8363 7 12 1 0 0 0 0 8364 7 8 1 6 0 0 0 8365 7 38 1 1 0 0 0 8366 8 10 1 0 0 0 0 8367 8 9 1 0 0 0 0 8368 8 11 1 0 0 0 0 8369 12 13 1 0 0 0 0 8370 12 39 1 0 0 0 0 8371 13 22 1 6 0 0 0 8372 13 14 1 0 0 0 0 8373 13 40 1 1 0 0 0 8374 14 15 2 0 0 0 0 8375 14 16 1 0 0 0 0 8376 16 19 1 0 0 0 0 8377 16 41 1 0 0 0 0 8378 17 19 1 0 0 0 0 8379 17 42 1 0 0 0 0 8380 17 43 1 0 0 0 0 8381 17 18 1 0 0 0 0 8382 18 19 1 0 0 0 0 8383 18 44 1 0 0 0 0 8384 18 45 1 0 0 0 0 8385 19 20 1 0 0 0 0 8386 20 21 3 0 0 0 0 8387 22 46 1 0 0 0 0 8388 22 25 1 0 0 0 0 8389 22 47 1 0 0 0 0 8390 23 25 2 0 0 0 0 8391 24 25 2 0 0 0 0 8392 25 26 1 0 0 0 0 8393 26 28 1 0 0 0 0 8394 26 29 2 0 0 0 0 8395 27 28 2 0 0 0 0 8396 27 31 1 0 0 0 0 8397 27 32 1 0 0 0 0 8398 28 48 1 0 0 0 0 8399 29 49 1 0 0 0 0 8400 29 30 1 0 0 0 0 8401 30 31 2 0 0 0 0 8402 30 50 1 0 0 0 0 8403 31 51 1 0 0 0 0 8404M END 8405> <ID> 8406Gau_21 8407 8408> <Cathepsin L nM> 840923 8410 8411> <Cathepsin B nM> 84126629 8413 8414> <FP:MACCS> 841522 41 42 46 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165 8416 8417$$$$ 8418Rob_13 8419 MOE2005 2D 8420 8421 72 74 0 0 1 0 0 0 0 0999 V2000 8422 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8423 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8424 -2.5990 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8425 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8426 -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8427 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8428 -1.2980 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8429 -2.5980 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8430 -2.5970 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8431 -2.5970 4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8432 -2.5960 6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8433 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8434 2.5980 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8435 3.8970 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8436 3.8980 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8437 2.5990 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8438 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8439 5.1960 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8440 6.4940 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8441 5.1960 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8442 6.4950 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8443 7.7940 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8444 7.7940 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8445 11.6910 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8446 10.3910 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8447 9.0920 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8448 10.3920 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8449 9.0920 -2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8450 11.6900 -3.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8451 12.9890 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8452 15.0380 -5.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8453 14.2880 -3.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8454 15.5880 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8455 13.5390 -2.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8456 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8457 1.1810 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8458 0.4100 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8459 -1.9980 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8460 -3.6380 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8461 -3.1990 -2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8462 -2.3390 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8463 -2.5000 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8464 -1.3010 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8465 -0.1000 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8466 -0.2590 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8467 -3.0080 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8468 -3.7790 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8469 2.5980 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8470 4.9370 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8471 2.5990 4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8472 0.2610 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8473 6.4940 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8474 4.1560 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8475 6.4960 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8476 8.8340 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8477 12.1010 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8478 12.8720 -2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8479 9.6190 -5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8480 11.1620 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8481 8.6810 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8482 7.9100 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8483 11.1640 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8484 9.6210 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8485 12.2170 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8486 13.3740 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8487 14.5180 -5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8488 15.6370 -6.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8489 15.5580 -4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8490 15.8870 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8491 16.6270 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8492 14.9880 -1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8493 14.1390 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8494 1 35 1 6 0 0 0 8495 1 12 1 0 0 0 0 8496 1 6 1 0 0 0 0 8497 1 2 1 1 0 0 0 8498 2 36 1 0 0 0 0 8499 2 4 1 0 0 0 0 8500 2 37 1 0 0 0 0 8501 3 4 1 0 0 0 0 8502 3 39 1 0 0 0 0 8503 3 38 1 0 0 0 0 8504 3 40 1 0 0 0 0 8505 4 5 1 0 0 0 0 8506 4 41 1 0 0 0 0 8507 5 43 1 0 0 0 0 8508 5 42 1 0 0 0 0 8509 5 44 1 0 0 0 0 8510 6 7 1 0 0 0 0 8511 6 8 2 0 0 0 0 8512 7 9 1 0 0 0 0 8513 7 45 1 0 0 0 0 8514 9 46 1 0 0 0 0 8515 9 10 1 0 0 0 0 8516 9 47 1 0 0 0 0 8517 10 11 3 0 0 0 0 8518 12 13 1 0 0 0 0 8519 12 17 2 0 0 0 0 8520 13 14 2 0 0 0 0 8521 13 48 1 0 0 0 0 8522 14 15 1 0 0 0 0 8523 14 18 1 0 0 0 0 8524 15 16 2 0 0 0 0 8525 15 49 1 0 0 0 0 8526 16 50 1 0 0 0 0 8527 16 17 1 0 0 0 0 8528 17 51 1 0 0 0 0 8529 18 20 2 0 0 0 0 8530 18 21 1 0 0 0 0 8531 19 20 1 0 0 0 0 8532 19 22 2 0 0 0 0 8533 19 52 1 0 0 0 0 8534 20 53 1 0 0 0 0 8535 21 54 1 0 0 0 0 8536 21 23 2 0 0 0 0 8537 22 23 1 0 0 0 0 8538 22 28 1 0 0 0 0 8539 23 55 1 0 0 0 0 8540 24 29 1 0 0 0 0 8541 24 56 1 0 0 0 0 8542 24 57 1 0 0 0 0 8543 24 27 1 0 0 0 0 8544 25 26 1 0 0 0 0 8545 25 58 1 0 0 0 0 8546 25 29 1 0 0 0 0 8547 25 59 1 0 0 0 0 8548 26 28 1 0 0 0 0 8549 26 60 1 0 0 0 0 8550 26 61 1 0 0 0 0 8551 27 28 1 0 0 0 0 8552 27 62 1 0 0 0 0 8553 27 63 1 0 0 0 0 8554 29 30 1 0 0 0 0 8555 30 64 1 0 0 0 0 8556 30 32 1 0 0 0 0 8557 30 65 1 0 0 0 0 8558 31 32 1 0 0 0 0 8559 31 67 1 0 0 0 0 8560 31 66 1 0 0 0 0 8561 31 68 1 0 0 0 0 8562 32 33 1 0 0 0 0 8563 32 34 1 0 0 0 0 8564 33 70 1 0 0 0 0 8565 33 69 1 0 0 0 0 8566 33 71 1 0 0 0 0 8567 34 72 1 0 0 0 0 8568M END 8569> <ID> 8570Rob_13 8571 8572> <Cathepsin L nM> 85739546 8574 8575> <Cathepsin B nM> 85766369 8577 8578> <FP:MACCS> 857941 62 66 74 75 79 82 85 86 90 91 92 95 98 100 104 108 110 111 112 115 117 118 120 121 122 125 128 129 131 132 133 135 137 138 139 141 142 145 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 8580 8581$$$$ 8582Bla_13 8583 MOE2005 2D 8584 8585 53 54 0 0 1 0 0 0 0 0999 V2000 8586 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8587 -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8588 -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8589 -1.4790 2.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8590 -2.0450 0.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8591 0.5650 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8592 -2.2600 -1.2810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8593 -3.0200 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8594 -4.5200 -2.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8595 -2.2810 -3.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8596 -3.0410 -5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8597 -2.3010 -6.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8598 -1.5620 -7.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8599 -3.0000 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8600 -4.5000 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8601 -5.2400 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8602 -5.2600 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8603 1.5000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8604 2.2400 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8605 3.7400 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8606 4.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8607 3.7600 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8608 2.2600 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8609 6.0000 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8610 6.7600 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8611 8.2600 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8612 9.0000 -0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8613 8.2390 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8614 6.7400 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8615 6.0200 2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8616 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8617 -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8618 -1.6600 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8619 -1.0810 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8620 -3.9540 -4.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8621 -3.9660 -5.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8622 -2.4340 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8623 -3.1990 1.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8624 -5.7000 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8625 -4.1960 1.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8626 -5.8310 2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8627 -6.2840 0.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8628 -6.2950 -0.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8629 -5.8680 -2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8630 -4.2260 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8631 1.6310 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8632 4.3310 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8633 4.3680 2.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8634 1.6680 2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8635 8.8680 2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8636 10.2000 -0.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8637 8.8310 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8638 6.1310 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8639 1 31 1 1 0 0 0 8640 1 18 1 0 0 0 0 8641 1 3 1 6 0 0 0 8642 1 2 1 0 0 0 0 8643 2 7 1 0 0 0 0 8644 2 32 1 0 0 0 0 8645 3 5 1 0 0 0 0 8646 3 4 1 0 0 0 0 8647 3 6 1 0 0 0 0 8648 7 14 1 6 0 0 0 8649 7 8 1 0 0 0 0 8650 7 33 1 1 0 0 0 8651 8 9 2 0 0 0 0 8652 8 10 1 0 0 0 0 8653 10 11 1 0 0 0 0 8654 10 34 1 0 0 0 0 8655 11 35 1 0 0 0 0 8656 11 12 1 0 0 0 0 8657 11 36 1 0 0 0 0 8658 12 13 3 0 0 0 0 8659 14 37 1 0 0 0 0 8660 14 15 1 0 0 0 0 8661 14 38 1 0 0 0 0 8662 15 17 1 0 0 0 0 8663 15 16 1 0 0 0 0 8664 15 39 1 0 0 0 0 8665 16 41 1 0 0 0 0 8666 16 40 1 0 0 0 0 8667 16 42 1 0 0 0 0 8668 17 44 1 0 0 0 0 8669 17 43 1 0 0 0 0 8670 17 45 1 0 0 0 0 8671 18 19 1 0 0 0 0 8672 18 23 2 0 0 0 0 8673 19 20 2 0 0 0 0 8674 19 46 1 0 0 0 0 8675 20 21 1 0 0 0 0 8676 20 47 1 0 0 0 0 8677 21 22 2 0 0 0 0 8678 21 24 1 0 0 0 0 8679 22 48 1 0 0 0 0 8680 22 23 1 0 0 0 0 8681 23 49 1 0 0 0 0 8682 24 25 1 0 0 0 0 8683 24 29 2 0 0 0 0 8684 25 26 2 0 0 0 0 8685 25 30 1 0 0 0 0 8686 26 27 1 0 0 0 0 8687 26 50 1 0 0 0 0 8688 27 28 2 0 0 0 0 8689 27 51 1 0 0 0 0 8690 28 52 1 0 0 0 0 8691 28 29 1 0 0 0 0 8692 29 53 1 0 0 0 0 8693M END 8694> <ID> 8695Bla_13 8696 8697> <Cathepsin L nM> 86981670 8699 8700> <Cathepsin B nM> 87016086 8702 8703> <FP:MACCS> 870441 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 144 145 149 150 151 153 154 155 156 158 160 161 162 163 164 165 8705 8706$$$$ 8707Bla_15 8708 MOE2005 2D 8709 8710 53 54 0 0 1 0 0 0 0 0999 V2000 8711 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8712 -0.7580 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8713 -0.7420 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8714 -1.4840 2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8715 -2.0460 0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8716 0.5620 2.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8717 -2.2580 -1.2850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8718 -3.0160 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8719 -4.5160 -2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8720 -2.2750 -3.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8721 -3.0330 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8722 -2.2910 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8723 -1.5490 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8724 -3.0000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8725 -4.5000 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8726 -5.2420 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8727 -5.2580 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8728 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8729 2.2420 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8730 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8731 4.5000 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8732 3.7580 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8733 2.2580 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8734 6.0000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8735 6.7580 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8736 8.2580 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8737 9.0000 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8738 8.2420 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8739 6.7420 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8740 10.5000 -0.0660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8741 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8742 -0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8743 -1.6580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8744 -1.0750 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8745 -3.9470 -4.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8746 -3.9570 -5.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8747 -2.4350 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8748 -3.2010 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8749 -5.7000 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8750 -4.1990 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8751 -5.8350 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8752 -6.2850 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8753 -6.2940 -0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8754 -5.8650 -2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8755 -4.2230 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8756 1.6350 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8757 4.3350 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8758 4.3650 2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8759 1.6650 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8760 6.1650 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8761 8.8650 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8762 8.8350 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8763 6.1350 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8764 1 31 1 1 0 0 0 8765 1 18 1 0 0 0 0 8766 1 3 1 6 0 0 0 8767 1 2 1 0 0 0 0 8768 2 7 1 0 0 0 0 8769 2 32 1 0 0 0 0 8770 3 5 1 0 0 0 0 8771 3 4 1 0 0 0 0 8772 3 6 1 0 0 0 0 8773 7 14 1 6 0 0 0 8774 7 8 1 0 0 0 0 8775 7 33 1 1 0 0 0 8776 8 9 2 0 0 0 0 8777 8 10 1 0 0 0 0 8778 10 11 1 0 0 0 0 8779 10 34 1 0 0 0 0 8780 11 35 1 0 0 0 0 8781 11 12 1 0 0 0 0 8782 11 36 1 0 0 0 0 8783 12 13 3 0 0 0 0 8784 14 37 1 0 0 0 0 8785 14 15 1 0 0 0 0 8786 14 38 1 0 0 0 0 8787 15 17 1 0 0 0 0 8788 15 16 1 0 0 0 0 8789 15 39 1 0 0 0 0 8790 16 41 1 0 0 0 0 8791 16 40 1 0 0 0 0 8792 16 42 1 0 0 0 0 8793 17 44 1 0 0 0 0 8794 17 43 1 0 0 0 0 8795 17 45 1 0 0 0 0 8796 18 19 1 0 0 0 0 8797 18 23 2 0 0 0 0 8798 19 20 2 0 0 0 0 8799 19 46 1 0 0 0 0 8800 20 21 1 0 0 0 0 8801 20 47 1 0 0 0 0 8802 21 22 2 0 0 0 0 8803 21 24 1 0 0 0 0 8804 22 48 1 0 0 0 0 8805 22 23 1 0 0 0 0 8806 23 49 1 0 0 0 0 8807 24 25 1 0 0 0 0 8808 24 29 2 0 0 0 0 8809 25 26 2 0 0 0 0 8810 25 50 1 0 0 0 0 8811 26 27 1 0 0 0 0 8812 26 51 1 0 0 0 0 8813 27 28 2 0 0 0 0 8814 27 30 1 0 0 0 0 8815 28 52 1 0 0 0 0 8816 28 29 1 0 0 0 0 8817 29 53 1 0 0 0 0 8818M END 8819> <ID> 8820Bla_15 8821 8822> <Cathepsin L nM> 8823887 8824 8825> <Cathepsin B nM> 88265939 8827 8828> <FP:MACCS> 882941 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 8830 8831$$$$ 8832Rob28e 8833 MOE2005 2D 8834 8835 65 67 0 0 1 0 0 0 0 0999 V2000 8836 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8837 -1.3040 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8838 -1.3120 2.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8839 -2.5980 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8840 -2.6160 2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8841 -2.6250 4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8842 -2.6340 5.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8843 1.2940 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8844 2.5980 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8845 3.8930 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8846 3.8840 2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8847 2.5800 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8848 1.2860 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8849 5.1960 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8850 6.5080 -2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8851 5.2050 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8852 6.4910 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8853 7.8030 -1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8854 7.7940 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8855 11.7050 -2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8856 10.4190 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8857 9.1160 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8858 10.4010 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8859 9.1070 -2.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8860 11.7140 -3.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8861 13.0170 -4.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8862 0.0090 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8863 -2.5890 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8864 -1.2860 -2.2580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8865 -1.2770 -3.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8866 -2.5710 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8867 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8868 -0.2770 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8869 -3.0200 1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8870 -3.7990 3.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8871 2.6050 -1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8872 4.9190 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8873 2.5730 4.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8874 0.2430 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8875 6.5160 -3.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8876 4.1690 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8877 6.4830 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8878 8.8300 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8879 12.1080 -1.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8880 12.8880 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8881 9.6530 -5.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8882 11.1960 -5.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8883 8.7120 -4.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8884 7.9330 -3.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8885 11.1670 -0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8886 9.6240 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8887 12.4230 -5.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8888 14.0600 -5.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8889 13.6110 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8890 1.1900 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8891 0.4260 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8892 -1.9950 -0.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8893 -3.6320 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8894 -3.1830 -2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8895 -2.3250 -2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8896 -0.0960 -3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8897 -0.8590 -4.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8898 -3.1770 -3.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8899 -3.6070 -5.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8900 -1.9650 -5.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8901 1 32 1 0 0 0 0 8902 1 27 1 0 0 0 0 8903 1 8 1 0 0 0 0 8904 1 2 1 0 0 0 0 8905 2 3 1 0 0 0 0 8906 2 4 2 0 0 0 0 8907 3 5 1 0 0 0 0 8908 3 33 1 0 0 0 0 8909 5 34 1 0 0 0 0 8910 5 6 1 0 0 0 0 8911 5 35 1 0 0 0 0 8912 6 7 3 0 0 0 0 8913 8 9 1 0 0 0 0 8914 8 13 2 0 0 0 0 8915 9 10 2 0 0 0 0 8916 9 36 1 0 0 0 0 8917 10 11 1 0 0 0 0 8918 10 14 1 0 0 0 0 8919 11 12 2 0 0 0 0 8920 11 37 1 0 0 0 0 8921 12 38 1 0 0 0 0 8922 12 13 1 0 0 0 0 8923 13 39 1 0 0 0 0 8924 14 16 2 0 0 0 0 8925 14 17 1 0 0 0 0 8926 15 16 1 0 0 0 0 8927 15 18 2 0 0 0 0 8928 15 40 1 0 0 0 0 8929 16 41 1 0 0 0 0 8930 17 42 1 0 0 0 0 8931 17 19 2 0 0 0 0 8932 18 19 1 0 0 0 0 8933 18 24 1 0 0 0 0 8934 19 43 1 0 0 0 0 8935 20 25 1 0 0 0 0 8936 20 44 1 0 0 0 0 8937 20 45 1 0 0 0 0 8938 20 23 1 0 0 0 0 8939 21 22 1 0 0 0 0 8940 21 46 1 0 0 0 0 8941 21 25 1 0 0 0 0 8942 21 47 1 0 0 0 0 8943 22 24 1 0 0 0 0 8944 22 48 1 0 0 0 0 8945 22 49 1 0 0 0 0 8946 23 24 1 0 0 0 0 8947 23 50 1 0 0 0 0 8948 23 51 1 0 0 0 0 8949 25 26 1 0 0 0 0 8950 26 53 1 0 0 0 0 8951 26 52 1 0 0 0 0 8952 26 54 1 0 0 0 0 8953 27 55 1 0 0 0 0 8954 27 29 1 0 0 0 0 8955 27 56 1 0 0 0 0 8956 29 28 1 6 0 0 0 8957 28 58 1 0 0 0 0 8958 28 57 1 0 0 0 0 8959 28 59 1 0 0 0 0 8960 29 30 1 0 0 0 0 8961 29 60 1 1 0 0 0 8962 30 61 1 0 0 0 0 8963 30 31 1 0 0 0 0 8964 30 62 1 0 0 0 0 8965 31 64 1 0 0 0 0 8966 31 63 1 0 0 0 0 8967 31 65 1 0 0 0 0 8968M END 8969> <ID> 8970Rob28e 8971 8972> <Cathepsin L nM> 897310000 8974 8975> <Cathepsin B nM> 89765788 8977 8978> <FP:MACCS> 897941 62 75 79 82 85 86 90 92 93 98 100 110 111 114 115 116 117 118 120 121 122 125 128 129 133 135 137 138 141 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165 8980 8981$$$$ 8982Oue12a 8983 MOE2005 2D 8984 8985 40 41 0 0 1 0 0 0 0 0999 V2000 8986 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8987 -1.5000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8988 -3.0000 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8989 -2.7850 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8990 -4.1250 0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8991 -3.7580 -1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8992 -3.1640 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8993 -5.2580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8994 -6.0150 -2.5630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8995 -4.8150 -2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8996 -6.0000 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8997 -7.5150 -2.5540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8998 -8.2570 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8999 -7.1270 -0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9000 -8.4590 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9001 -9.7570 -1.2420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9002 -10.5000 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9003 -8.7150 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9004 -8.2720 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9005 -9.1870 -3.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9006 -9.1960 -4.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9007 -7.5300 -5.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9008 -8.6600 -5.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9009 -7.3290 -6.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9010 -6.0300 -5.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9011 -6.2450 -6.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9012 -4.9050 -5.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9013 -5.2730 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9014 -4.3490 -3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9015 -4.3580 -4.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9016 -9.7420 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9017 -8.5420 1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9018 -10.4850 2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9019 -9.8790 3.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9020 -11.9850 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9021 -12.5790 3.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9022 -12.7420 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9023 -13.9420 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9024 -12.0000 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9025 -12.6060 -0.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9026 1 2 3 0 0 0 0 9027 2 3 1 0 0 0 0 9028 3 5 1 0 0 0 0 9029 3 4 1 0 0 0 0 9030 3 6 1 0 0 0 0 9031 6 7 1 0 0 0 0 9032 6 8 1 0 0 0 0 9033 8 9 1 0 0 0 0 9034 8 11 2 0 0 0 0 9035 9 12 1 0 0 0 0 9036 9 10 1 0 0 0 0 9037 9 28 1 0 0 0 0 9038 12 18 1 0 0 0 0 9039 12 13 1 0 0 0 0 9040 12 19 1 0 0 0 0 9041 13 15 1 0 0 0 0 9042 13 14 1 0 0 0 0 9043 13 16 1 0 0 0 0 9044 16 17 1 0 0 0 0 9045 17 31 1 0 0 0 0 9046 17 39 2 0 0 0 0 9047 19 21 1 0 0 0 0 9048 19 20 1 0 0 0 0 9049 19 22 1 0 0 0 0 9050 22 24 1 0 0 0 0 9051 22 23 1 0 0 0 0 9052 22 25 1 0 0 0 0 9053 25 27 1 0 0 0 0 9054 25 26 1 0 0 0 0 9055 25 28 1 0 0 0 0 9056 28 29 1 0 0 0 0 9057 28 30 1 0 0 0 0 9058 31 32 1 0 0 0 0 9059 31 33 2 0 0 0 0 9060 33 34 1 0 0 0 0 9061 33 35 1 0 0 0 0 9062 35 36 1 0 0 0 0 9063 35 37 2 0 0 0 0 9064 37 38 1 0 0 0 0 9065 37 39 1 0 0 0 0 9066 39 40 1 0 0 0 0 9067M END 9068> <ID> 9069Oue12a 9070 9071> <Cathepsin L nM> 907225800 9073 9074> <Cathepsin B nM> 90755332 9076 9077> <FP:MACCS> 907841 59 64 79 81 82 88 90 91 92 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165 9079 9080$$$$ 9081Gau_0L 9082 MOE2005 2D 9083 9084 59 60 0 0 1 0 0 0 0 0999 V2000 9085 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9086 1.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9087 2.2510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9088 1.5030 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9089 0.0030 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9090 -0.7490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9091 -2.2490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9092 -4.4970 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9093 -2.9970 -2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9094 -3.0000 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9095 -4.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9096 -5.2490 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9097 -6.7490 -1.3060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9098 -7.4970 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9099 -8.2460 -3.9060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9100 -8.7970 -1.8580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9101 -6.1970 -3.3550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9102 -7.5000 -0.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9103 -9.0000 -0.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9104 -9.7490 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9105 -11.2490 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9106 -11.9970 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9107 -12.0000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9108 -9.7510 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9109 -11.2510 1.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9110 -9.0030 2.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9111 -9.7540 3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9112 -9.0060 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9113 -8.2570 6.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9114 5.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9115 3.7510 -1.2950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9116 3.7530 -2.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9117 3.7500 0.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9118 -0.6010 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9119 2.0990 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9120 2.1040 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9121 -0.5960 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9122 -5.0960 -3.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9123 -2.3960 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9124 -2.4010 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9125 -5.1010 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9126 -6.1490 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9127 -6.9010 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9128 -8.4000 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9129 -9.1840 -1.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9130 -9.9560 -2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9131 -12.4490 -1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9132 -13.0370 -2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9133 -12.5960 -3.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9134 -10.9570 -3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9135 -10.9610 0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9136 -12.6010 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9137 -13.0390 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9138 -7.8030 2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9139 -10.6730 3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9140 -10.6740 4.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9141 5.2530 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9142 6.4510 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9143 5.2500 -0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9144 1 34 1 0 0 0 0 9145 1 6 2 0 0 0 0 9146 1 2 1 0 0 0 0 9147 2 35 1 0 0 0 0 9148 2 3 2 0 0 0 0 9149 3 4 1 0 0 0 0 9150 3 31 1 0 0 0 0 9151 4 5 2 0 0 0 0 9152 4 36 1 0 0 0 0 9153 5 6 1 0 0 0 0 9154 5 37 1 0 0 0 0 9155 6 7 1 0 0 0 0 9156 7 9 1 0 0 0 0 9157 7 10 2 0 0 0 0 9158 8 9 2 0 0 0 0 9159 8 12 1 0 0 0 0 9160 8 38 1 0 0 0 0 9161 9 39 1 0 0 0 0 9162 10 40 1 0 0 0 0 9163 10 11 1 0 0 0 0 9164 11 12 2 0 0 0 0 9165 11 41 1 0 0 0 0 9166 12 13 1 0 0 0 0 9167 13 18 1 0 0 0 0 9168 13 14 1 1 0 0 0 9169 13 42 1 6 0 0 0 9170 14 16 1 0 0 0 0 9171 14 15 1 0 0 0 0 9172 14 17 1 0 0 0 0 9173 18 19 1 0 0 0 0 9174 18 43 1 0 0 0 0 9175 19 24 1 0 0 0 0 9176 19 20 1 1 0 0 0 9177 19 44 1 6 0 0 0 9178 20 45 1 0 0 0 0 9179 20 21 1 0 0 0 0 9180 20 46 1 0 0 0 0 9181 21 23 1 0 0 0 0 9182 21 22 1 0 0 0 0 9183 21 47 1 0 0 0 0 9184 22 49 1 0 0 0 0 9185 22 48 1 0 0 0 0 9186 22 50 1 0 0 0 0 9187 23 52 1 0 0 0 0 9188 23 51 1 0 0 0 0 9189 23 53 1 0 0 0 0 9190 24 25 2 0 0 0 0 9191 24 26 1 0 0 0 0 9192 26 27 1 0 0 0 0 9193 26 54 1 0 0 0 0 9194 27 55 1 0 0 0 0 9195 27 28 1 0 0 0 0 9196 27 56 1 0 0 0 0 9197 28 29 3 0 0 0 0 9198 30 31 1 0 0 0 0 9199 30 58 1 0 0 0 0 9200 30 57 1 0 0 0 0 9201 30 59 1 0 0 0 0 9202 31 32 2 0 0 0 0 9203 31 33 2 0 0 0 0 9204M END 9205> <ID> 9206Gau_0L 9207 9208> <Cathepsin L nM> 9209264 9210 9211> <Cathepsin B nM> 92125239 9213 9214> <FP:MACCS> 921541 42 51 54 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 91 92 93 95 100 102 104 106 107 110 111 112 115 117 124 125 128 130 131 134 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165 9216 9217$$$$ 9218Tri18m 9219 MOE2005 2D 9220 9221 48 49 0 0 0 0 0 0 0 0999 V2000 9222 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9223 0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9224 1.5040 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9225 2.4220 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9226 2.4250 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9227 0.7560 3.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9228 -0.4440 3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9229 1.5080 5.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9230 0.7600 6.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9231 2.2600 6.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9232 2.5600 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9233 3.0080 5.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9234 0.7630 7.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9235 1.9440 7.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9236 1.1750 9.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9237 -0.5350 8.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9238 0.2380 9.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9239 -1.3050 9.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9240 -1.8350 7.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9241 -2.2440 9.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9242 -3.0180 7.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9243 -1.8380 6.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9244 -3.0190 6.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9245 -2.2500 5.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9246 -0.5400 5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9247 0.2300 4.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9248 -1.3130 4.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9249 3.0120 7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9250 4.5120 7.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9251 2.2640 9.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9252 5.2640 9.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9253 4.6660 10.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9254 6.7640 9.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9255 7.3660 10.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9256 7.5120 7.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9257 9.0120 7.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9258 9.7600 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9259 8.7200 5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9260 10.3590 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9261 10.8000 7.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9262 9.7640 9.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9263 10.8030 8.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9264 10.3660 10.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9265 8.7260 9.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9266 6.7600 6.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9267 7.3590 5.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9268 5.2600 6.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9269 4.6590 5.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9270 1 2 3 0 0 0 0 9271 2 3 1 0 0 0 0 9272 3 5 1 0 0 0 0 9273 3 4 1 0 0 0 0 9274 3 6 1 0 0 0 0 9275 6 7 1 0 0 0 0 9276 6 8 1 0 0 0 0 9277 8 9 1 0 0 0 0 9278 8 12 2 0 0 0 0 9279 9 13 1 0 0 0 0 9280 9 10 1 0 0 0 0 9281 9 25 1 0 0 0 0 9282 10 11 1 0 0 0 0 9283 10 28 1 0 0 0 0 9284 13 15 1 0 0 0 0 9285 13 14 1 0 0 0 0 9286 13 16 1 0 0 0 0 9287 16 18 1 0 0 0 0 9288 16 17 1 0 0 0 0 9289 16 19 1 0 0 0 0 9290 19 21 1 0 0 0 0 9291 19 20 1 0 0 0 0 9292 19 22 1 0 0 0 0 9293 22 24 1 0 0 0 0 9294 22 23 1 0 0 0 0 9295 22 25 1 0 0 0 0 9296 25 26 1 0 0 0 0 9297 25 27 1 0 0 0 0 9298 28 29 1 0 0 0 0 9299 28 30 2 0 0 0 0 9300 29 31 1 0 0 0 0 9301 29 47 2 0 0 0 0 9302 31 32 1 0 0 0 0 9303 31 33 2 0 0 0 0 9304 33 34 1 0 0 0 0 9305 33 35 1 0 0 0 0 9306 35 36 1 0 0 0 0 9307 35 45 2 0 0 0 0 9308 36 37 1 0 0 0 0 9309 36 41 1 0 0 0 0 9310 37 39 1 0 0 0 0 9311 37 38 1 0 0 0 0 9312 37 40 1 0 0 0 0 9313 41 43 1 0 0 0 0 9314 41 42 1 0 0 0 0 9315 41 44 1 0 0 0 0 9316 45 46 1 0 0 0 0 9317 45 47 1 0 0 0 0 9318 47 48 1 0 0 0 0 9319M END 9320> <ID> 9321Tri18m 9322 9323> <Cathepsin L nM> 932448000 9325 9326> <Cathepsin B nM> 93275200 9328 9329> <FP:MACCS> 933041 54 66 74 79 82 85 86 90 91 92 93 95 100 104 110 111 112 117 118 122 128 129 131 133 135 136 142 145 147 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165 9331 9332$$$$ 9333Gau_25 9334 MOE2005 2D 9335 9336 51 53 0 0 1 0 0 0 0 0999 V2000 9337 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9338 2.2430 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9339 0.7430 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9340 0.7570 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9341 2.2570 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9342 3.0000 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9343 4.5000 0.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9344 5.2570 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9345 6.5520 -0.5130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9346 6.0140 -2.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9347 3.9620 -2.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9348 5.2430 1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9349 6.7430 1.3360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9350 7.4860 2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9351 8.9860 2.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9352 6.7280 3.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9353 8.3780 6.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9354 8.9600 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9355 7.4710 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9356 6.0200 5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9357 4.5690 5.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9358 7.5000 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9359 9.0080 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9360 8.9920 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9361 9.0000 0.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9362 10.5000 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9363 12.7570 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9364 11.2570 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9365 11.2430 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9366 12.7430 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9367 13.5000 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9368 13.5140 -2.5240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9369 15.0000 0.0830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9370 -1.5000 -0.0080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9371 2.8370 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9372 0.1370 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9373 0.1630 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9374 2.8630 -2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9375 3.9000 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9376 4.6370 2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9377 6.1430 2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9378 5.5280 3.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9379 9.3860 7.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9380 7.5620 7.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9381 10.1300 5.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9382 9.0180 3.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9383 6.9370 -0.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9384 7.7150 -1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9385 10.6630 -2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9386 10.6370 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9387 13.3370 2.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9388 1 34 1 0 0 0 0 9389 1 4 2 0 0 0 0 9390 1 3 1 0 0 0 0 9391 2 6 1 0 0 0 0 9392 2 35 1 0 0 0 0 9393 2 3 2 0 0 0 0 9394 3 36 1 0 0 0 0 9395 4 5 1 0 0 0 0 9396 4 37 1 0 0 0 0 9397 5 6 2 0 0 0 0 9398 5 38 1 0 0 0 0 9399 6 7 1 0 0 0 0 9400 7 12 1 6 0 0 0 9401 7 8 1 0 0 0 0 9402 7 39 1 1 0 0 0 9403 8 10 1 0 0 0 0 9404 8 9 1 0 0 0 0 9405 8 11 1 0 0 0 0 9406 12 13 1 0 0 0 0 9407 12 40 1 0 0 0 0 9408 13 22 1 6 0 0 0 9409 13 14 1 0 0 0 0 9410 13 41 1 1 0 0 0 9411 14 15 2 0 0 0 0 9412 14 16 1 0 0 0 0 9413 16 19 1 0 0 0 0 9414 16 42 1 0 0 0 0 9415 17 19 1 0 0 0 0 9416 17 43 1 0 0 0 0 9417 17 44 1 0 0 0 0 9418 17 18 1 0 0 0 0 9419 18 19 1 0 0 0 0 9420 18 45 1 0 0 0 0 9421 18 46 1 0 0 0 0 9422 19 20 1 0 0 0 0 9423 20 21 3 0 0 0 0 9424 22 47 1 0 0 0 0 9425 22 25 1 0 0 0 0 9426 22 48 1 0 0 0 0 9427 23 25 2 0 0 0 0 9428 24 25 2 0 0 0 0 9429 25 26 1 0 0 0 0 9430 26 28 1 0 0 0 0 9431 26 29 2 0 0 0 0 9432 27 28 2 0 0 0 0 9433 27 31 1 0 0 0 0 9434 27 32 1 0 0 0 0 9435 28 49 1 0 0 0 0 9436 29 50 1 0 0 0 0 9437 29 30 1 0 0 0 0 9438 30 31 2 0 0 0 0 9439 30 51 1 0 0 0 0 9440 31 33 1 0 0 0 0 9441M END 9442> <ID> 9443Gau_25 9444 9445> <Cathepsin L nM> 944641 9447 9448> <Cathepsin B nM> 94494813 9450 9451> <FP:MACCS> 945222 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165 9453 9454$$$$ 9455Oue12b 9456 MOE2005 2D 9457 9458 40 41 0 0 1 0 0 0 0 0999 V2000 9459 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9460 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9461 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9462 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9463 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9464 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9465 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9466 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9467 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9468 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9469 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9470 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9471 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9472 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9473 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9474 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9475 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9476 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9477 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9478 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9479 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9480 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9481 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9482 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9483 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9484 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9485 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9486 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9487 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9488 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9489 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9490 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9491 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9492 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9493 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9494 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9495 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9496 14.2520 -1.2730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9497 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9498 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9499 1 2 3 0 0 0 0 9500 2 3 1 0 0 0 0 9501 3 5 1 0 0 0 0 9502 3 4 1 0 0 0 0 9503 3 6 1 0 0 0 0 9504 6 7 1 0 0 0 0 9505 6 8 1 0 0 0 0 9506 8 9 1 0 0 0 0 9507 8 11 2 0 0 0 0 9508 9 12 1 0 0 0 0 9509 9 10 1 0 0 0 0 9510 9 28 1 0 0 0 0 9511 12 18 1 0 0 0 0 9512 12 13 1 0 0 0 0 9513 12 19 1 0 0 0 0 9514 13 15 1 0 0 0 0 9515 13 14 1 0 0 0 0 9516 13 16 1 0 0 0 0 9517 16 17 1 0 0 0 0 9518 17 31 1 0 0 0 0 9519 17 39 2 0 0 0 0 9520 19 21 1 0 0 0 0 9521 19 20 1 0 0 0 0 9522 19 22 1 0 0 0 0 9523 22 24 1 0 0 0 0 9524 22 23 1 0 0 0 0 9525 22 25 1 0 0 0 0 9526 25 27 1 0 0 0 0 9527 25 26 1 0 0 0 0 9528 25 28 1 0 0 0 0 9529 28 29 1 0 0 0 0 9530 28 30 1 0 0 0 0 9531 31 32 1 0 0 0 0 9532 31 33 2 0 0 0 0 9533 33 34 1 0 0 0 0 9534 33 35 1 0 0 0 0 9535 35 36 1 0 0 0 0 9536 35 37 2 0 0 0 0 9537 37 38 1 0 0 0 0 9538 37 39 1 0 0 0 0 9539 39 40 1 0 0 0 0 9540M END 9541> <ID> 9542Oue12b 9543 9544> <Cathepsin L nM> 95453600 9546 9547> <Cathepsin B nM> 95484350 9549 9550> <FP:MACCS> 955141 42 59 64 79 81 82 87 88 90 91 92 100 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165 9552 9553$$$$ 9554Per_12 9555 MOE2005 2D 9556 9557 59 62 0 0 0 0 0 0 0 0999 V2000 9558 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9559 1.5000 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9560 2.2590 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9561 1.5180 -2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9562 0.0180 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9563 -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9564 -2.2410 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9565 -2.9820 -2.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9566 -3.0000 -0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9567 -4.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9568 -7.0880 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9569 -7.0980 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9570 -5.8040 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9571 -4.4900 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9572 -5.7840 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9573 -3.7590 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9574 -2.2590 1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9575 -4.5180 2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9576 -3.7770 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9577 -4.5360 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9578 -5.2940 6.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9579 3.7590 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9580 6.0720 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9581 4.6320 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9582 4.6490 -2.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9583 6.0620 -0.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9584 8.3650 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9585 9.8770 -3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9586 8.6580 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9587 7.1450 -4.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9588 7.2920 -2.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9589 9.7310 -4.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9590 -0.6070 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9591 2.0930 1.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9592 2.1250 -3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9593 -0.5750 -3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9594 -2.7040 0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9595 -8.2710 -1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9596 -7.4900 -2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9597 -8.2780 -0.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9598 -7.5160 1.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9599 -5.0390 1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9600 -6.5820 1.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9601 -3.3090 -1.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9602 -4.0720 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9603 -6.5480 -3.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9604 -5.0060 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9605 -5.7180 2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9606 -2.8520 3.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9607 -2.8630 4.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9608 4.2540 1.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9609 7.5070 -6.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9610 9.0420 -6.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9611 10.3960 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9612 11.0330 -3.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9613 9.5150 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9614 7.9800 -1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9615 6.6260 -5.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9616 5.9890 -4.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9617 1 33 1 0 0 0 0 9618 1 6 2 0 0 0 0 9619 1 2 1 0 0 0 0 9620 2 34 1 0 0 0 0 9621 2 3 2 0 0 0 0 9622 3 4 1 0 0 0 0 9623 3 22 1 0 0 0 0 9624 4 5 2 0 0 0 0 9625 4 35 1 0 0 0 0 9626 5 6 1 0 0 0 0 9627 5 36 1 0 0 0 0 9628 6 7 1 0 0 0 0 9629 7 8 2 0 0 0 0 9630 7 9 1 0 0 0 0 9631 9 10 1 0 0 0 0 9632 9 37 1 0 0 0 0 9633 10 14 1 0 0 0 0 9634 10 13 1 0 0 0 0 9635 10 16 1 0 0 0 0 9636 11 15 1 0 0 0 0 9637 11 38 1 0 0 0 0 9638 11 39 1 0 0 0 0 9639 11 12 1 0 0 0 0 9640 12 40 1 0 0 0 0 9641 12 41 1 0 0 0 0 9642 12 13 1 0 0 0 0 9643 13 42 1 0 0 0 0 9644 13 43 1 0 0 0 0 9645 14 44 1 0 0 0 0 9646 14 15 1 0 0 0 0 9647 14 45 1 0 0 0 0 9648 15 46 1 0 0 0 0 9649 15 47 1 0 0 0 0 9650 16 17 2 0 0 0 0 9651 16 18 1 0 0 0 0 9652 18 19 1 0 0 0 0 9653 18 48 1 0 0 0 0 9654 19 49 1 0 0 0 0 9655 19 20 1 0 0 0 0 9656 19 50 1 0 0 0 0 9657 20 21 3 0 0 0 0 9658 22 24 2 0 0 0 0 9659 22 25 1 0 0 0 0 9660 23 26 1 0 0 0 0 9661 23 31 1 0 0 0 0 9662 23 25 2 0 0 0 0 9663 24 26 1 0 0 0 0 9664 24 51 1 0 0 0 0 9665 27 32 1 0 0 0 0 9666 27 52 1 0 0 0 0 9667 27 53 1 0 0 0 0 9668 27 30 1 0 0 0 0 9669 28 29 1 0 0 0 0 9670 28 54 1 0 0 0 0 9671 28 32 1 0 0 0 0 9672 28 55 1 0 0 0 0 9673 29 31 1 0 0 0 0 9674 29 56 1 0 0 0 0 9675 29 57 1 0 0 0 0 9676 30 31 1 0 0 0 0 9677 30 58 1 0 0 0 0 9678 30 59 1 0 0 0 0 9679M END 9680> <ID> 9681Per_12 9682 9683> <Cathepsin L nM> 968424000 9685 9686> <Cathepsin B nM> 96874200 9688 9689> <FP:MACCS> 969036 41 47 54 57 62 65 66 75 77 79 81 82 83 85 86 88 90 91 92 95 96 98 100 104 106 109 110 111 112 117 118 120 121 122 125 128 129 131 132 133 135 136 137 138 142 145 146 147 148 151 153 154 155 156 157 158 159 161 162 163 164 165 9691 9692$$$$ 9693Gau_08 9694 MOE2005 2D 9695 9696 44 45 0 0 1 0 0 0 0 0999 V2000 9697 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9698 0.0130 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9699 0.7570 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9700 -1.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9701 -2.2430 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9702 -1.4870 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9703 -2.2300 -3.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9704 -1.4730 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9705 -0.7160 -6.4990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9706 -2.7680 -5.9600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9707 -0.1780 -4.4470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9708 -3.7300 -3.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9709 -4.4730 -5.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9710 -3.7160 -6.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9711 -5.9730 -5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9712 -6.7160 -6.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9713 -6.7300 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9714 -7.8490 -2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9715 -7.4680 -1.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9716 -8.2300 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9717 -8.7970 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9718 -9.7160 -4.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9719 -5.2030 -9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9720 2.2570 -1.2870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9721 -4.4600 -7.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9722 -5.7630 -7.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9723 -3.1570 -8.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9724 0.5950 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9725 0.6190 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9726 -2.1050 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9727 -3.4430 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9728 -2.8300 -2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9729 -4.3350 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9730 -5.0730 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9731 -3.2590 -6.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9732 -2.7930 -7.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9733 -6.1350 -2.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9734 -7.7810 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9735 -9.6030 -6.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9736 -10.0830 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9737 -10.7780 -4.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9738 -6.2450 -8.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9739 -5.7980 -10.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9740 -4.1610 -9.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9741 1 28 1 0 0 0 0 9742 1 4 2 0 0 0 0 9743 1 3 1 0 0 0 0 9744 2 6 1 0 0 0 0 9745 2 29 1 0 0 0 0 9746 2 3 2 0 0 0 0 9747 3 24 1 0 0 0 0 9748 4 5 1 0 0 0 0 9749 4 30 1 0 0 0 0 9750 5 6 2 0 0 0 0 9751 5 31 1 0 0 0 0 9752 6 7 1 0 0 0 0 9753 7 12 1 1 0 0 0 9754 7 8 1 0 0 0 0 9755 7 32 1 6 0 0 0 9756 8 10 1 0 0 0 0 9757 8 9 1 0 0 0 0 9758 8 11 1 0 0 0 0 9759 12 13 1 0 0 0 0 9760 12 33 1 0 0 0 0 9761 13 15 1 0 0 0 0 9762 13 14 1 1 0 0 0 9763 13 34 1 6 0 0 0 9764 14 35 1 0 0 0 0 9765 14 25 1 0 0 0 0 9766 14 36 1 0 0 0 0 9767 15 16 2 0 0 0 0 9768 15 17 1 0 0 0 0 9769 17 20 1 0 0 0 0 9770 17 37 1 0 0 0 0 9771 18 20 1 0 0 0 0 9772 18 19 3 0 0 0 0 9773 20 21 1 0 0 0 0 9774 20 22 1 0 0 0 0 9775 21 38 1 0 0 0 0 9776 21 39 1 0 0 0 0 9777 21 22 1 0 0 0 0 9778 22 40 1 0 0 0 0 9779 22 41 1 0 0 0 0 9780 23 25 1 0 0 0 0 9781 23 43 1 0 0 0 0 9782 23 42 1 0 0 0 0 9783 23 44 1 0 0 0 0 9784 25 26 2 0 0 0 0 9785 25 27 2 0 0 0 0 9786M END 9787> <ID> 9788Gau_08 9789 9790> <Cathepsin L nM> 9791911 9792 9793> <Cathepsin B nM> 97943854 9795 9796> <FP:MACCS> 979722 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165 9798 9799$$$$ 9800Gau_20 9801 MOE2005 2D 9802 9803 51 53 0 0 1 0 0 0 0 0999 V2000 9804 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9805 2.2580 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9806 0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9807 0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9808 2.2410 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9809 3.0000 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9810 4.5000 0.0300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9811 5.2580 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9812 6.0170 -2.5580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9813 3.9640 -2.0230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9814 6.5520 -0.5060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9815 5.2410 1.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9816 6.7410 1.3440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9817 7.4830 2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9818 8.9830 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9819 6.7240 3.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9820 8.3710 6.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9821 8.9540 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9822 7.4660 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9823 6.0140 5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9824 4.5630 6.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9825 7.5000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9826 8.9900 1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9827 9.0100 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9828 9.0000 0.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9829 10.5000 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9830 12.7580 -1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9831 11.2580 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9832 11.2410 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9833 12.7410 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9834 13.5000 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9835 15.0000 0.0990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9836 -1.2000 -0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9837 2.8650 -2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9838 0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9839 0.1340 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9840 2.8340 2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9841 3.9000 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9842 4.6340 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9843 6.1410 2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9844 5.5240 3.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9845 9.3780 7.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9846 7.5540 7.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9847 10.1240 5.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9848 9.0140 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9849 6.9370 -0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9850 7.7160 -1.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9851 13.3650 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9852 10.6650 -2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9853 10.6340 2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9854 13.3340 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9855 1 33 1 0 0 0 0 9856 1 4 2 0 0 0 0 9857 1 3 1 0 0 0 0 9858 2 6 1 0 0 0 0 9859 2 34 1 0 0 0 0 9860 2 3 2 0 0 0 0 9861 3 35 1 0 0 0 0 9862 4 5 1 0 0 0 0 9863 4 36 1 0 0 0 0 9864 5 6 2 0 0 0 0 9865 5 37 1 0 0 0 0 9866 6 7 1 0 0 0 0 9867 7 12 1 0 0 0 0 9868 7 8 1 6 0 0 0 9869 7 38 1 1 0 0 0 9870 8 10 1 0 0 0 0 9871 8 9 1 0 0 0 0 9872 8 11 1 0 0 0 0 9873 12 13 1 0 0 0 0 9874 12 39 1 0 0 0 0 9875 13 22 1 6 0 0 0 9876 13 14 1 0 0 0 0 9877 13 40 1 1 0 0 0 9878 14 15 2 0 0 0 0 9879 14 16 1 0 0 0 0 9880 16 19 1 0 0 0 0 9881 16 41 1 0 0 0 0 9882 17 19 1 0 0 0 0 9883 17 42 1 0 0 0 0 9884 17 43 1 0 0 0 0 9885 17 18 1 0 0 0 0 9886 18 19 1 0 0 0 0 9887 18 44 1 0 0 0 0 9888 18 45 1 0 0 0 0 9889 19 20 1 0 0 0 0 9890 20 21 3 0 0 0 0 9891 22 46 1 0 0 0 0 9892 22 25 1 0 0 0 0 9893 22 47 1 0 0 0 0 9894 23 25 2 0 0 0 0 9895 24 25 2 0 0 0 0 9896 25 26 1 0 0 0 0 9897 26 28 1 0 0 0 0 9898 26 29 2 0 0 0 0 9899 27 28 2 0 0 0 0 9900 27 31 1 0 0 0 0 9901 27 48 1 0 0 0 0 9902 28 49 1 0 0 0 0 9903 29 50 1 0 0 0 0 9904 29 30 1 0 0 0 0 9905 30 31 2 0 0 0 0 9906 30 51 1 0 0 0 0 9907 31 32 1 0 0 0 0 9908M END 9909> <ID> 9910Gau_20 9911 9912> <Cathepsin L nM> 991315 9914 9915> <Cathepsin B nM> 99163453 9917 9918> <FP:MACCS> 991922 41 42 46 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165 9920 9921$$$$ 9922Rob_12 9923 MOE2005 2D 9924 9925 66 68 0 0 1 0 0 0 0 0999 V2000 9926 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9927 -0.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9928 -2.5990 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9929 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9930 -1.3010 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9931 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9932 -1.2980 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9933 -2.5980 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9934 -2.5970 -3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9935 -2.5960 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9936 -2.5960 -6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9937 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9938 2.5980 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9939 3.8970 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9940 3.8980 -2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9941 2.5990 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9942 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9943 5.1960 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9944 7.7940 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9945 6.4960 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9946 5.1960 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9947 7.7940 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9948 6.4940 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9949 11.6900 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9950 10.3900 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9951 9.0920 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9952 10.3920 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9953 9.0920 2.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9954 11.6900 3.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9955 12.9890 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9956 14.2880 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9957 15.5870 4.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9958 1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9959 1.1810 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9960 0.4090 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9961 -3.1990 2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9962 -3.6380 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9963 -1.9980 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9964 -2.3390 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9965 -0.1010 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9966 -1.3010 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9967 -2.5010 3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9968 -0.2590 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9969 -3.0080 -1.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9970 -3.7780 -3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9971 2.5980 1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9972 4.9380 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9973 2.6000 -4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9974 0.2610 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9975 8.8340 -0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9976 6.4960 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9977 4.1560 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9978 6.4940 3.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9979 12.1010 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9980 12.8720 2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9981 9.6190 5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9982 11.1620 5.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9983 8.6810 4.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9984 7.9100 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9985 11.1630 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9986 9.6210 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9987 12.2170 5.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9988 13.7600 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9989 13.5170 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9990 15.0600 2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9991 16.6260 3.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9992 1 33 1 1 0 0 0 9993 1 12 1 0 0 0 0 9994 1 6 1 0 0 0 0 9995 1 2 1 6 0 0 0 9996 2 34 1 0 0 0 0 9997 2 4 1 0 0 0 0 9998 2 35 1 0 0 0 0 9999 3 4 1 0 0 0 0 10000 3 37 1 0 0 0 0 10001 3 36 1 0 0 0 0 10002 3 38 1 0 0 0 0 10003 4 5 1 0 0 0 0 10004 4 39 1 0 0 0 0 10005 5 41 1 0 0 0 0 10006 5 40 1 0 0 0 0 10007 5 42 1 0 0 0 0 10008 6 7 1 0 0 0 0 10009 6 8 2 0 0 0 0 10010 7 9 1 0 0 0 0 10011 7 43 1 0 0 0 0 10012 9 44 1 0 0 0 0 10013 9 10 1 0 0 0 0 10014 9 45 1 0 0 0 0 10015 10 11 3 0 0 0 0 10016 12 13 1 0 0 0 0 10017 12 17 2 0 0 0 0 10018 13 14 2 0 0 0 0 10019 13 46 1 0 0 0 0 10020 14 15 1 0 0 0 0 10021 14 18 1 0 0 0 0 10022 15 16 2 0 0 0 0 10023 15 47 1 0 0 0 0 10024 16 48 1 0 0 0 0 10025 16 17 1 0 0 0 0 10026 17 49 1 0 0 0 0 10027 18 20 2 0 0 0 0 10028 18 21 1 0 0 0 0 10029 19 20 1 0 0 0 0 10030 19 22 2 0 0 0 0 10031 19 50 1 0 0 0 0 10032 20 51 1 0 0 0 0 10033 21 52 1 0 0 0 0 10034 21 23 2 0 0 0 0 10035 22 23 1 0 0 0 0 10036 22 28 1 0 0 0 0 10037 23 53 1 0 0 0 0 10038 24 29 1 0 0 0 0 10039 24 54 1 0 0 0 0 10040 24 55 1 0 0 0 0 10041 24 27 1 0 0 0 0 10042 25 26 1 0 0 0 0 10043 25 56 1 0 0 0 0 10044 25 29 1 0 0 0 0 10045 25 57 1 0 0 0 0 10046 26 28 1 0 0 0 0 10047 26 58 1 0 0 0 0 10048 26 59 1 0 0 0 0 10049 27 28 1 0 0 0 0 10050 27 60 1 0 0 0 0 10051 27 61 1 0 0 0 0 10052 29 30 1 0 0 0 0 10053 30 62 1 0 0 0 0 10054 30 31 1 0 0 0 0 10055 30 63 1 0 0 0 0 10056 31 64 1 0 0 0 0 10057 31 32 1 0 0 0 0 10058 31 65 1 0 0 0 0 10059 32 66 1 0 0 0 0 10060M END 10061> <ID> 10062Rob_12 10063 10064> <Cathepsin L nM> 10065140 10066 10067> <Cathepsin B nM> 100683343 10069 10070> <FP:MACCS> 1007141 62 74 75 79 82 85 86 90 91 92 95 98 100 104 109 110 111 115 117 118 120 121 122 125 128 129 131 132 133 135 137 138 139 142 145 147 148 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165 10072 10073$$$$ 10074Ryd_04 10075 MOE2005 2D 10076 10077 40 40 0 0 1 0 0 0 0 0999 V2000 10078 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10079 -0.7560 1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10080 2.2480 -1.4450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10081 2.5670 -2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10082 3.7070 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10083 3.0600 -4.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10084 3.4080 -1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10085 0.7560 -1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10086 0.1520 -2.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10087 1.2720 -3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10088 1.9820 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10089 0.3840 -4.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10090 -0.8900 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10091 -0.5490 -3.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10092 3.2470 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10093 2.7770 1.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10094 5.7140 0.4880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10095 5.2440 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10096 4.1870 1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10097 4.5010 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10098 6.2430 3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10099 7.0910 3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10100 5.7720 4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10101 6.9120 4.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10102 5.3960 5.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10103 4.6330 4.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10104 7.7110 2.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10105 7.4670 1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10106 8.8860 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10107 7.9550 3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10108 6.0250 -0.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10109 4.7160 -0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10110 5.0920 -1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10111 7.1830 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10112 8.1810 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10113 9.6500 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10114 9.4060 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10115 10.8250 0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10116 9.8940 2.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10117 7.6530 -1.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10118 1 8 1 0 0 0 0 10119 1 2 3 0 0 0 0 10120 3 8 1 0 0 0 0 10121 3 15 1 0 0 0 0 10122 3 7 1 0 0 0 0 10123 3 4 1 0 0 0 0 10124 4 6 1 0 0 0 0 10125 4 5 1 0 0 0 0 10126 4 10 1 0 0 0 0 10127 8 9 1 0 0 0 0 10128 9 13 1 0 0 0 0 10129 9 14 1 0 0 0 0 10130 9 10 1 0 0 0 0 10131 10 11 1 0 0 0 0 10132 10 12 1 0 0 0 0 10133 15 16 2 0 0 0 0 10134 15 32 1 0 0 0 0 10135 17 32 1 0 0 0 0 10136 17 34 1 0 0 0 0 10137 17 31 1 0 0 0 0 10138 17 18 1 0 0 0 0 10139 18 20 1 0 0 0 0 10140 18 19 1 0 0 0 0 10141 18 21 1 0 0 0 0 10142 21 23 1 0 0 0 0 10143 21 22 1 0 0 0 0 10144 21 27 1 0 0 0 0 10145 23 25 1 0 0 0 0 10146 23 24 1 0 0 0 0 10147 23 26 1 0 0 0 0 10148 27 29 1 0 0 0 0 10149 27 28 1 0 0 0 0 10150 27 30 1 0 0 0 0 10151 32 33 1 0 0 0 0 10152 34 35 1 0 0 0 0 10153 34 40 2 0 0 0 0 10154 35 36 1 0 0 0 0 10155 36 38 1 0 0 0 0 10156 36 37 1 0 0 0 0 10157 36 39 1 0 0 0 0 10158M END 10159> <ID> 10160Ryd_04 10161 10162> <Cathepsin L nM> 101631200 10164 10165> <Cathepsin B nM> 101663300 10167 10168> <FP:MACCS> 1016941 74 75 77 79 83 85 90 91 92 93 95 96 100 104 108 110 111 115 117 121 122 123 126 128 129 136 137 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165 10170 10171$$$$ 10172Tri39h 10173 MOE2005 2D 10174 10175 55 58 0 0 0 0 0 0 0 0999 V2000 10176 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10177 0.7580 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10178 1.5160 -2.5890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10179 2.1160 -2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10180 0.7740 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10181 2.2740 -3.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10182 2.5700 -3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10183 0.7830 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10184 1.9630 -5.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10185 1.2000 -6.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10186 -0.5120 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10187 0.2650 -7.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10188 -1.2780 -7.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10189 -1.8160 -5.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10190 -2.2190 -6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10191 -2.9980 -5.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10192 -1.8240 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10193 -3.0050 -4.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10194 -2.2420 -2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10195 -0.5300 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10196 0.2360 -2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10197 -1.3070 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10198 3.0310 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10199 4.5310 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10200 2.2890 -6.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10201 5.2890 -6.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10202 4.6950 -7.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10203 6.7890 -6.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10204 7.3950 -7.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10205 7.5310 -5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10206 9.0310 -5.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10207 6.7730 -3.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10208 7.3670 -2.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10209 5.2730 -3.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10210 4.6670 -2.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10211 9.9060 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10212 9.5280 -2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10213 11.3350 -4.3780 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 10214 12.3010 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10215 11.3440 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10216 9.9200 -6.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10217 12.5630 -6.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10218 13.9290 -6.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10219 13.2520 -5.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10220 14.7880 -5.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10221 15.1480 -7.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10222 15.6680 -5.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10223 16.3040 -7.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10224 15.0000 -8.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10225 13.6340 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10226 14.3110 -10.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10227 12.7760 -9.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10228 12.4150 -8.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10229 11.2600 -7.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10230 11.8960 -9.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10231 1 2 3 0 0 0 0 10232 2 3 1 0 0 0 0 10233 3 4 1 0 0 0 0 10234 3 5 1 0 0 0 0 10235 5 8 1 0 0 0 0 10236 5 6 1 0 0 0 0 10237 5 20 1 0 0 0 0 10238 6 7 1 0 0 0 0 10239 6 23 1 0 0 0 0 10240 8 10 1 0 0 0 0 10241 8 9 1 0 0 0 0 10242 8 11 1 0 0 0 0 10243 11 13 1 0 0 0 0 10244 11 12 1 0 0 0 0 10245 11 14 1 0 0 0 0 10246 14 16 1 0 0 0 0 10247 14 15 1 0 0 0 0 10248 14 17 1 0 0 0 0 10249 17 19 1 0 0 0 0 10250 17 18 1 0 0 0 0 10251 17 20 1 0 0 0 0 10252 20 21 1 0 0 0 0 10253 20 22 1 0 0 0 0 10254 23 24 1 0 0 0 0 10255 23 25 2 0 0 0 0 10256 24 26 1 0 0 0 0 10257 24 34 2 0 0 0 0 10258 26 27 1 0 0 0 0 10259 26 28 2 0 0 0 0 10260 28 29 1 0 0 0 0 10261 28 30 1 0 0 0 0 10262 30 31 1 0 0 0 0 10263 30 32 2 0 0 0 0 10264 31 36 2 0 0 0 0 10265 31 41 1 0 0 0 0 10266 32 33 1 0 0 0 0 10267 32 34 1 0 0 0 0 10268 34 35 1 0 0 0 0 10269 36 37 1 0 0 0 0 10270 36 38 1 0 0 0 0 10271 38 39 1 0 0 0 0 10272 38 40 1 0 0 0 0 10273 40 42 1 0 0 0 0 10274 40 41 2 0 0 0 0 10275 42 43 1 0 0 0 0 10276 42 53 1 0 0 0 0 10277 43 45 1 0 0 0 0 10278 43 44 1 0 0 0 0 10279 43 46 1 0 0 0 0 10280 46 48 1 0 0 0 0 10281 46 47 1 0 0 0 0 10282 46 49 1 0 0 0 0 10283 49 50 1 0 0 0 0 10284 50 52 1 0 0 0 0 10285 50 51 1 0 0 0 0 10286 50 53 1 0 0 0 0 10287 53 54 1 0 0 0 0 10288 53 55 1 0 0 0 0 10289M CHG 1 38 1 10290M END 10291> <ID> 10292Tri39h 10293 10294> <Cathepsin L nM> 1029574000 10296 10297> <Cathepsin B nM> 102983100 10299 10300> <FP:MACCS> 1030136 38 41 43 47 49 57 62 65 75 77 80 81 83 85 86 88 90 91 92 95 96 97 98 100 104 106 109 110 111 112 117 118 120 121 122 125 128 129 131 132 133 135 137 138 142 145 147 148 151 153 154 156 157 158 159 161 162 163 164 165 10302 10303$$$$ 10304Tri39e 10305 MOE2005 2D 10306 10307 56 59 0 0 1 0 0 0 0 0999 V2000 10308 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10309 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10310 1.4840 -2.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10311 2.0840 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10312 0.7260 -3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10313 2.2260 -3.9110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10314 2.5300 -3.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10315 0.7170 -5.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10316 1.9000 -5.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10317 1.1210 -6.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10318 -0.5860 -6.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10319 0.1800 -7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10320 -1.3630 -7.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10321 -1.8810 -5.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10322 -2.2980 -6.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10323 -3.0610 -5.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10324 -1.8720 -3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10325 -3.0550 -4.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10326 -2.2750 -2.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10327 -0.5680 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10328 0.2090 -2.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10329 -1.3340 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10330 2.9680 -5.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10331 4.4680 -5.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10332 2.2110 -6.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10333 5.2110 -6.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10334 4.6040 -7.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10335 6.7110 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10336 7.3040 -7.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10337 7.4680 -5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10338 8.9680 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10339 6.7260 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10340 7.3330 -2.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10341 5.2260 -3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10342 4.6330 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10343 9.8570 -4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10344 9.4940 -2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10345 11.2810 -4.5140 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 10346 12.2560 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10347 11.2720 -6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10348 12.4800 -6.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10349 9.8430 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10350 12.4710 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10351 11.2780 -8.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10352 12.2150 -9.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10353 13.8950 -8.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10354 13.4000 -9.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10355 14.9300 -9.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10356 14.7840 -7.6680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10357 15.3840 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10358 16.2840 -7.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10359 16.8780 -8.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10360 16.8900 -6.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10361 13.9100 -6.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10362 13.4280 -5.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10363 14.9520 -5.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10364 1 2 3 0 0 0 0 10365 2 3 1 0 0 0 0 10366 3 4 1 0 0 0 0 10367 3 5 1 0 0 0 0 10368 5 8 1 0 0 0 0 10369 5 6 1 0 0 0 0 10370 5 20 1 0 0 0 0 10371 6 7 1 0 0 0 0 10372 6 23 1 0 0 0 0 10373 8 10 1 0 0 0 0 10374 8 9 1 0 0 0 0 10375 8 11 1 0 0 0 0 10376 11 13 1 0 0 0 0 10377 11 12 1 0 0 0 0 10378 11 14 1 0 0 0 0 10379 14 16 1 0 0 0 0 10380 14 15 1 0 0 0 0 10381 14 17 1 0 0 0 0 10382 17 19 1 0 0 0 0 10383 17 18 1 0 0 0 0 10384 17 20 1 0 0 0 0 10385 20 21 1 0 0 0 0 10386 20 22 1 0 0 0 0 10387 23 24 1 0 0 0 0 10388 23 25 2 0 0 0 0 10389 24 26 1 0 0 0 0 10390 24 34 2 0 0 0 0 10391 26 27 1 0 0 0 0 10392 26 28 2 0 0 0 0 10393 28 29 1 0 0 0 0 10394 28 30 1 0 0 0 0 10395 30 31 1 0 0 0 0 10396 30 32 2 0 0 0 0 10397 31 36 2 0 0 0 0 10398 31 42 1 0 0 0 0 10399 32 33 1 0 0 0 0 10400 32 34 1 0 0 0 0 10401 34 35 1 0 0 0 0 10402 36 37 1 0 0 0 0 10403 36 38 1 0 0 0 0 10404 38 39 1 0 0 0 0 10405 38 40 1 0 0 0 0 10406 40 41 1 0 0 0 0 10407 40 42 2 0 0 0 0 10408 41 43 1 0 0 0 0 10409 41 54 1 0 0 0 0 10410 43 45 1 0 0 0 0 10411 43 44 1 0 0 0 0 10412 43 46 1 0 0 0 0 10413 46 48 1 0 0 0 0 10414 46 47 1 0 0 0 0 10415 46 49 1 0 0 0 0 10416 49 51 1 0 0 0 0 10417 49 50 1 0 0 0 0 10418 49 54 1 0 0 0 0 10419 51 52 1 0 0 0 0 10420 51 53 1 0 0 0 0 10421 54 55 1 0 0 0 0 10422 54 56 1 0 0 0 0 10423M CHG 1 38 1 10424M END 10425> <ID> 10426Tri39e 10427 10428> <Cathepsin L nM> 104297500 10430 10431> <Cathepsin B nM> 104323000 10433 10434> <FP:MACCS> 1043536 38 41 43 47 49 62 65 75 77 79 80 81 83 84 85 86 88 90 91 92 96 97 100 104 106 110 111 112 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 151 153 154 156 158 161 162 163 164 165 10436 10437$$$$ 10438Bla_11 10439 MOE2005 2D 10440 10441 43 43 0 0 1 0 0 0 0 0999 V2000 10442 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10443 -0.7590 1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10444 -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10445 -1.4820 -2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10446 0.5630 -2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10447 -2.0450 -0.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10448 -2.2590 1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10449 -3.0180 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10450 -4.5180 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10451 -2.2770 3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10452 -3.0360 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10453 -2.2940 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10454 -1.5530 7.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10455 -3.0000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10456 -4.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10457 -5.2410 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10458 -5.2590 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10459 1.5000 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10460 2.2590 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10461 3.7590 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10462 4.5000 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10463 3.7410 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10464 2.2410 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10465 6.0000 0.0410 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10466 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10467 -0.1660 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10468 -1.6590 2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10469 -1.0770 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10470 -3.9490 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10471 -3.9600 5.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10472 -2.4350 -0.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10473 -3.2000 -1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10474 -5.7000 -0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10475 -6.2840 -0.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10476 -5.8340 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10477 -4.1980 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10478 -4.2240 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10479 -5.8660 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10480 -6.2940 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10481 1.6660 -2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10482 4.3660 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10483 4.3340 2.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10484 1.6340 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10485 1 25 1 6 0 0 0 10486 1 18 1 0 0 0 0 10487 1 3 1 0 0 0 0 10488 1 2 1 1 0 0 0 10489 2 7 1 0 0 0 0 10490 2 26 1 0 0 0 0 10491 3 5 1 0 0 0 0 10492 3 4 1 0 0 0 0 10493 3 6 1 0 0 0 0 10494 7 14 1 1 0 0 0 10495 7 8 1 0 0 0 0 10496 7 27 1 6 0 0 0 10497 8 9 2 0 0 0 0 10498 8 10 1 0 0 0 0 10499 10 11 1 0 0 0 0 10500 10 28 1 0 0 0 0 10501 11 29 1 0 0 0 0 10502 11 12 1 0 0 0 0 10503 11 30 1 0 0 0 0 10504 12 13 3 0 0 0 0 10505 14 31 1 0 0 0 0 10506 14 15 1 0 0 0 0 10507 14 32 1 0 0 0 0 10508 15 17 1 0 0 0 0 10509 15 16 1 0 0 0 0 10510 15 33 1 0 0 0 0 10511 16 35 1 0 0 0 0 10512 16 34 1 0 0 0 0 10513 16 36 1 0 0 0 0 10514 17 38 1 0 0 0 0 10515 17 37 1 0 0 0 0 10516 17 39 1 0 0 0 0 10517 18 19 1 0 0 0 0 10518 18 23 2 0 0 0 0 10519 19 20 2 0 0 0 0 10520 19 40 1 0 0 0 0 10521 20 21 1 0 0 0 0 10522 20 41 1 0 0 0 0 10523 21 22 2 0 0 0 0 10524 21 24 1 0 0 0 0 10525 22 42 1 0 0 0 0 10526 22 23 1 0 0 0 0 10527 23 43 1 0 0 0 0 10528M END 10529> <ID> 10530Bla_11 10531 10532> <Cathepsin L nM> 1053313 10534 10535> <Cathepsin B nM> 105362993 10537 10538> <FP:MACCS> 1053941 42 46 54 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 128 131 134 142 149 151 153 154 155 156 158 160 161 162 163 164 165 10540 10541$$$$ 10542Gau_13 10543 MOE2005 2D 10544 10545 54 56 0 0 1 0 0 0 0 0999 V2000 10546 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10547 2.2470 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10548 0.7470 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10549 0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10550 2.2530 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10551 3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10552 4.5000 -0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10553 5.2470 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10554 3.9460 -2.0590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10555 6.5480 -0.5660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10556 5.9930 -2.6140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10557 5.2530 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10558 6.7530 1.2810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10559 7.5000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10560 7.5070 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10561 9.0070 2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10562 6.7600 3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10563 6.0660 5.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10564 4.6180 5.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10565 7.5140 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10566 9.0000 4.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10567 8.4300 6.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10568 9.0000 -0.0240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10569 9.0040 1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10570 8.9960 -1.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10571 10.5000 -0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10572 11.2470 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10573 11.2400 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10574 10.4930 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10575 12.7470 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10576 13.4930 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10577 12.7400 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10578 13.4860 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10579 -1.2000 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10580 2.8440 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10581 0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10582 0.1560 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10583 2.8560 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10584 3.9000 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10585 4.6560 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10586 6.1530 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10587 6.9360 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10588 7.7050 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10589 5.5600 3.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10590 9.0490 3.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10591 10.1720 5.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10592 7.6210 7.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10593 9.4440 7.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10594 10.2950 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10595 11.6290 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10596 10.6370 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10597 9.2930 -2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10598 13.3490 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10599 14.6930 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10600 1 34 1 0 0 0 0 10601 1 4 2 0 0 0 0 10602 1 3 1 0 0 0 0 10603 2 6 1 0 0 0 0 10604 2 35 1 0 0 0 0 10605 2 3 2 0 0 0 0 10606 3 36 1 0 0 0 0 10607 4 5 1 0 0 0 0 10608 4 37 1 0 0 0 0 10609 5 6 2 0 0 0 0 10610 5 38 1 0 0 0 0 10611 6 7 1 0 0 0 0 10612 7 12 1 0 0 0 0 10613 7 8 1 6 0 0 0 10614 7 39 1 1 0 0 0 10615 8 10 1 0 0 0 0 10616 8 9 1 0 0 0 0 10617 8 11 1 0 0 0 0 10618 12 13 1 0 0 0 0 10619 12 40 1 0 0 0 0 10620 13 15 1 0 0 0 0 10621 13 14 1 6 0 0 0 10622 13 41 1 1 0 0 0 10623 14 42 1 0 0 0 0 10624 14 23 1 0 0 0 0 10625 14 43 1 0 0 0 0 10626 15 16 2 0 0 0 0 10627 15 17 1 0 0 0 0 10628 17 20 1 0 0 0 0 10629 17 44 1 0 0 0 0 10630 18 20 1 0 0 0 0 10631 18 19 3 0 0 0 0 10632 20 21 1 0 0 0 0 10633 20 22 1 0 0 0 0 10634 21 45 1 0 0 0 0 10635 21 46 1 0 0 0 0 10636 21 22 1 0 0 0 0 10637 22 47 1 0 0 0 0 10638 22 48 1 0 0 0 0 10639 23 25 2 0 0 0 0 10640 23 24 2 0 0 0 0 10641 23 26 1 0 0 0 0 10642 26 49 1 0 0 0 0 10643 26 27 1 0 0 0 0 10644 26 50 1 0 0 0 0 10645 27 29 1 0 0 0 0 10646 27 30 2 0 0 0 0 10647 28 29 2 0 0 0 0 10648 28 32 1 0 0 0 0 10649 28 51 1 0 0 0 0 10650 29 52 1 0 0 0 0 10651 30 53 1 0 0 0 0 10652 30 31 1 0 0 0 0 10653 31 32 2 0 0 0 0 10654 31 54 1 0 0 0 0 10655 32 33 1 0 0 0 0 10656M END 10657> <ID> 10658Gau_13 10659 10660> <Cathepsin L nM> 1066186 10662 10663> <Cathepsin B nM> 106642777 10665 10666> <FP:MACCS> 1066722 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165 10668 10669$$$$ 10670Ale_26 10671 MOE2005 2D 10672 10673 91 93 0 0 1 0 0 0 0 0999 V2000 10674 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10675 0.7390 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10676 2.2390 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10677 3.0000 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10678 2.2610 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10679 0.7610 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10680 0.0230 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10681 -1.4770 -2.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10682 -2.2160 -3.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10683 -1.4550 -5.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10684 -3.7160 -3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10685 -4.4540 -5.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10686 -3.6930 -6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10687 -4.4320 -7.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10688 -3.6700 -9.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10689 -5.9320 -7.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10690 -5.9540 -5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10691 -6.7160 -3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10692 -6.6930 -6.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10693 -4.4770 -2.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10694 -8.1930 -6.5670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10695 -9.0640 -7.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10696 -9.0850 -5.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10697 -10.4950 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10698 -8.5880 -9.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10699 -10.5080 -5.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10700 -11.7290 -4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10701 -11.5850 -3.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10702 -13.0940 -5.5880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10703 -13.2380 -7.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10704 -14.7460 -9.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10705 -14.6030 -7.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10706 -15.8240 -6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10707 -14.3150 -4.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10708 -15.6800 -5.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10709 -14.1710 -3.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10710 -12.8060 -2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10711 -15.3920 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10712 -15.2490 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10713 -16.4700 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10714 -16.3260 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10715 -17.5470 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10716 -18.9120 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10717 -19.0560 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10718 -17.8350 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10719 -1.2000 -0.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10720 0.1300 2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10721 2.8300 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10722 4.2000 0.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10723 2.8700 -2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10724 1.1540 -2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10725 -0.1750 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10726 -3.2540 -5.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10727 -2.7810 -5.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10728 -2.7670 -7.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10729 -5.0320 -8.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10730 -4.7040 -9.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10731 -3.0620 -10.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10732 -2.6370 -8.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10733 -5.9420 -6.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10734 -7.1320 -7.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10735 -5.9210 -9.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10736 -6.3890 -7.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10737 -3.4430 -2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10738 -5.0860 -1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10739 -5.5110 -3.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10740 -7.5930 -7.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10741 -8.0510 -4.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10742 -9.5830 -4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10743 -10.7340 -8.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10744 -11.0920 -7.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10745 -12.2450 -6.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10746 -12.6400 -7.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10747 -12.9370 -8.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10748 -15.9410 -9.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10749 -14.8610 -10.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10750 -13.5520 -9.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10751 -15.6420 -8.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10752 -15.1270 -5.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10753 -16.3120 -6.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10754 -16.5210 -7.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10755 -16.1780 -4.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10756 -16.2260 -5.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10757 -15.1820 -6.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10758 -14.0920 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10759 -14.7320 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10760 -15.2340 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10761 -17.4320 3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10762 -19.8890 2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10763 -20.1480 -0.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10764 -17.9500 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10765 1 46 1 0 0 0 0 10766 1 6 2 0 0 0 0 10767 1 2 1 0 0 0 0 10768 2 47 1 0 0 0 0 10769 2 3 2 0 0 0 0 10770 3 4 1 0 0 0 0 10771 3 48 1 0 0 0 0 10772 4 5 2 0 0 0 0 10773 4 49 1 0 0 0 0 10774 5 6 1 0 0 0 0 10775 5 50 1 0 0 0 0 10776 6 7 1 0 0 0 0 10777 7 51 1 0 0 0 0 10778 7 8 1 0 0 0 0 10779 7 52 1 0 0 0 0 10780 8 9 1 0 0 0 0 10781 9 10 2 0 0 0 0 10782 9 11 1 0 0 0 0 10783 11 12 1 0 0 0 0 10784 11 20 1 0 0 0 0 10785 12 17 1 0 0 0 0 10786 12 13 1 1 0 0 0 10787 12 53 1 6 0 0 0 10788 13 54 1 0 0 0 0 10789 13 14 1 0 0 0 0 10790 13 55 1 0 0 0 0 10791 14 16 1 0 0 0 0 10792 14 15 1 0 0 0 0 10793 14 56 1 0 0 0 0 10794 15 58 1 0 0 0 0 10795 15 57 1 0 0 0 0 10796 15 59 1 0 0 0 0 10797 16 61 1 0 0 0 0 10798 16 60 1 0 0 0 0 10799 16 62 1 0 0 0 0 10800 17 18 2 0 0 0 0 10801 17 19 1 0 0 0 0 10802 19 21 1 0 0 0 0 10803 19 63 1 0 0 0 0 10804 20 65 1 0 0 0 0 10805 20 64 1 0 0 0 0 10806 20 66 1 0 0 0 0 10807 21 23 1 0 0 0 0 10808 21 22 1 0 0 0 0 10809 21 67 1 0 0 0 0 10810 22 25 2 0 0 0 0 10811 22 24 1 0 0 0 0 10812 23 68 1 0 0 0 0 10813 23 26 1 0 0 0 0 10814 23 69 1 0 0 0 0 10815 24 26 1 0 0 0 0 10816 24 70 1 0 0 0 0 10817 24 71 1 0 0 0 0 10818 26 27 1 0 0 0 0 10819 27 28 2 0 0 0 0 10820 27 29 1 0 0 0 0 10821 29 34 1 0 0 0 0 10822 29 30 1 6 0 0 0 10823 29 72 1 1 0 0 0 10824 30 73 1 0 0 0 0 10825 30 32 1 0 0 0 0 10826 30 74 1 0 0 0 0 10827 31 32 1 0 0 0 0 10828 31 76 1 0 0 0 0 10829 31 75 1 0 0 0 0 10830 31 77 1 0 0 0 0 10831 32 33 1 0 0 0 0 10832 32 78 1 0 0 0 0 10833 33 80 1 0 0 0 0 10834 33 79 1 0 0 0 0 10835 33 81 1 0 0 0 0 10836 34 35 1 0 0 0 0 10837 34 36 1 0 0 0 0 10838 35 83 1 0 0 0 0 10839 35 82 1 0 0 0 0 10840 35 84 1 0 0 0 0 10841 36 37 2 0 0 0 0 10842 36 38 1 0 0 0 0 10843 38 39 1 0 0 0 0 10844 39 85 1 0 0 0 0 10845 39 40 1 0 0 0 0 10846 39 86 1 0 0 0 0 10847 40 41 1 0 0 0 0 10848 40 45 2 0 0 0 0 10849 41 42 2 0 0 0 0 10850 41 87 1 0 0 0 0 10851 42 43 1 0 0 0 0 10852 42 88 1 0 0 0 0 10853 43 44 2 0 0 0 0 10854 43 89 1 0 0 0 0 10855 44 90 1 0 0 0 0 10856 44 45 1 0 0 0 0 10857 45 91 1 0 0 0 0 10858M END 10859> <ID> 10860Ale_26 10861 10862> <Cathepsin L nM> 1086349 10864 10865> <Cathepsin B nM> 108662600 10867 10868> <FP:MACCS> 1086923 74 75 79 80 83 85 86 90 91 92 93 95 96 97 100 104 106 108 109 110 111 115 116 117 121 122 123 125 126 128 129 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 10870 10871$$$$ 10872Bla_14 10873 MOE2005 2D 10874 10875 53 54 0 0 1 0 0 0 0 0999 V2000 10876 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10877 -0.7580 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10878 -0.7420 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10879 -1.4830 2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10880 -2.0460 0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10881 0.5620 2.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10882 -2.2580 -1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10883 -3.0170 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10884 -4.5170 -2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10885 -2.2750 -3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10886 -3.0340 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10887 -2.2920 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10888 -1.5500 -7.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10889 -3.0000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10890 -4.5000 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10891 -5.2420 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10892 -5.2580 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10893 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10894 2.2420 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10895 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10896 4.5000 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10897 3.7580 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10898 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10899 6.0000 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10900 6.7580 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10901 8.2580 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10902 9.0000 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10903 8.2410 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10904 6.7420 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10905 9.0170 2.5400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10906 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10907 -0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10908 -1.6580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10909 -1.0750 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10910 -3.9480 -4.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10911 -3.9580 -5.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10912 -2.4350 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10913 -3.2010 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10914 -5.7000 0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10915 -4.1980 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10916 -5.8350 2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10917 -6.2850 0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10918 -6.2940 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10919 -5.8650 -2.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10920 -4.2230 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10921 1.6350 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10922 4.3350 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10923 4.3650 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10924 1.6650 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10925 6.1650 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10926 10.2000 -0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10927 8.8350 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10928 6.1350 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10929 1 31 1 1 0 0 0 10930 1 18 1 0 0 0 0 10931 1 3 1 6 0 0 0 10932 1 2 1 0 0 0 0 10933 2 7 1 0 0 0 0 10934 2 32 1 0 0 0 0 10935 3 5 1 0 0 0 0 10936 3 4 1 0 0 0 0 10937 3 6 1 0 0 0 0 10938 7 14 1 6 0 0 0 10939 7 8 1 0 0 0 0 10940 7 33 1 1 0 0 0 10941 8 9 2 0 0 0 0 10942 8 10 1 0 0 0 0 10943 10 11 1 0 0 0 0 10944 10 34 1 0 0 0 0 10945 11 35 1 0 0 0 0 10946 11 12 1 0 0 0 0 10947 11 36 1 0 0 0 0 10948 12 13 3 0 0 0 0 10949 14 37 1 0 0 0 0 10950 14 15 1 0 0 0 0 10951 14 38 1 0 0 0 0 10952 15 17 1 0 0 0 0 10953 15 16 1 0 0 0 0 10954 15 39 1 0 0 0 0 10955 16 41 1 0 0 0 0 10956 16 40 1 0 0 0 0 10957 16 42 1 0 0 0 0 10958 17 44 1 0 0 0 0 10959 17 43 1 0 0 0 0 10960 17 45 1 0 0 0 0 10961 18 19 1 0 0 0 0 10962 18 23 2 0 0 0 0 10963 19 20 2 0 0 0 0 10964 19 46 1 0 0 0 0 10965 20 21 1 0 0 0 0 10966 20 47 1 0 0 0 0 10967 21 22 2 0 0 0 0 10968 21 24 1 0 0 0 0 10969 22 48 1 0 0 0 0 10970 22 23 1 0 0 0 0 10971 23 49 1 0 0 0 0 10972 24 25 1 0 0 0 0 10973 24 29 2 0 0 0 0 10974 25 26 2 0 0 0 0 10975 25 50 1 0 0 0 0 10976 26 27 1 0 0 0 0 10977 26 30 1 0 0 0 0 10978 27 28 2 0 0 0 0 10979 27 51 1 0 0 0 0 10980 28 52 1 0 0 0 0 10981 28 29 1 0 0 0 0 10982 29 53 1 0 0 0 0 10983M END 10984> <ID> 10985Bla_14 10986 10987> <Cathepsin L nM> 109882792 10989 10990> <Cathepsin B nM> 109912476 10992 10993> <FP:MACCS> 1099441 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165 10995 10996$$$$ 10997Tri18g 10998 MOE2005 2D 10999 11000 40 41 0 0 0 0 0 0 0 0999 V2000 11001 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11002 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11003 1.5170 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11004 2.4310 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11005 2.4420 3.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11006 0.7760 3.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11007 -0.4240 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11008 1.5340 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11009 0.7930 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11010 2.2930 6.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11011 2.5900 5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11012 3.0340 5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11013 0.8030 7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11014 1.9830 7.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11015 1.2210 9.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11016 -0.4910 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11017 0.2860 9.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11018 -1.2560 9.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11019 -1.7950 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11020 -2.1980 9.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11021 -2.9780 7.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11022 -1.8050 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11023 -2.9850 6.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11024 -2.2230 5.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11025 -0.5110 5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11026 0.2540 4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11027 -1.2880 4.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11028 3.0520 7.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11029 4.5520 7.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11030 2.3100 9.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11031 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11032 4.6860 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11033 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11034 7.3860 5.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11035 7.5520 7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11036 9.0520 7.7340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11037 6.8100 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11038 7.4170 10.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11039 5.3100 9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11040 4.7170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11041 1 2 3 0 0 0 0 11042 2 3 1 0 0 0 0 11043 3 5 1 0 0 0 0 11044 3 4 1 0 0 0 0 11045 3 6 1 0 0 0 0 11046 6 7 1 0 0 0 0 11047 6 8 1 0 0 0 0 11048 8 9 1 0 0 0 0 11049 8 12 2 0 0 0 0 11050 9 13 1 0 0 0 0 11051 9 10 1 0 0 0 0 11052 9 25 1 0 0 0 0 11053 10 11 1 0 0 0 0 11054 10 28 1 0 0 0 0 11055 13 15 1 0 0 0 0 11056 13 14 1 0 0 0 0 11057 13 16 1 0 0 0 0 11058 16 18 1 0 0 0 0 11059 16 17 1 0 0 0 0 11060 16 19 1 0 0 0 0 11061 19 21 1 0 0 0 0 11062 19 20 1 0 0 0 0 11063 19 22 1 0 0 0 0 11064 22 24 1 0 0 0 0 11065 22 23 1 0 0 0 0 11066 22 25 1 0 0 0 0 11067 25 26 1 0 0 0 0 11068 25 27 1 0 0 0 0 11069 28 29 1 0 0 0 0 11070 28 30 2 0 0 0 0 11071 29 31 1 0 0 0 0 11072 29 39 2 0 0 0 0 11073 31 32 1 0 0 0 0 11074 31 33 2 0 0 0 0 11075 33 34 1 0 0 0 0 11076 33 35 1 0 0 0 0 11077 35 36 1 0 0 0 0 11078 35 37 2 0 0 0 0 11079 37 38 1 0 0 0 0 11080 37 39 1 0 0 0 0 11081 39 40 1 0 0 0 0 11082M END 11083> <ID> 11084Tri18g 11085 11086> <Cathepsin L nM> 1108717000 11088 11089> <Cathepsin B nM> 110902300 11091 11092> <FP:MACCS> 1109341 46 54 66 79 82 87 90 91 92 95 100 104 107 110 111 112 117 118 128 129 131 133 134 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165 11094 11095$$$$ 11096Hir13b 11097 MOE2005 2D 11098 11099 73 76 0 0 1 0 0 0 0 0999 V2000 11100 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11101 -1.5000 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11102 -2.0950 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11103 -2.2560 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11104 -3.4560 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11105 -1.5120 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11106 -2.2690 -3.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11107 -3.7680 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11108 -5.2680 -3.8720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11109 -3.7610 -2.3790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11110 -3.7760 -5.3790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11111 -0.0120 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11112 0.5830 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11113 0.7440 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11114 1.9440 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11115 0.7560 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11116 2.2560 1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11117 3.0120 2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11118 2.5540 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11119 0.0120 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11120 1.7170 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11121 1.3010 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11122 0.5360 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11123 1.7240 4.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11124 0.5410 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11125 1.3190 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11126 3.0270 5.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11127 2.2600 6.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11128 3.8020 6.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11129 4.3220 4.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11130 4.7380 5.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11131 5.5030 4.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11132 4.3150 3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11133 4.7200 2.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11134 5.4980 3.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11135 3.7560 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11136 5.2560 1.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11137 6.0000 -0.0290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11138 5.2440 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11139 5.9880 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11140 5.2310 -3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11141 4.1950 -3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11142 4.6260 -4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11143 6.2680 -4.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11144 6.9100 -1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11145 6.9030 -3.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11146 4.3280 -0.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11147 4.3210 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11148 6.6000 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11149 5.8610 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11150 3.0000 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11151 7.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11152 8.2560 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11153 8.2440 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11154 7.6520 2.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11155 8.7720 3.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11156 10.0680 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11157 11.4410 3.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11158 9.7490 1.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11159 11.6050 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11160 10.6370 5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11161 12.9780 5.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11162 13.1420 7.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11163 14.5150 7.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11164 14.9980 6.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11165 15.6140 8.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11166 14.0320 8.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11167 14.1870 4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11168 15.2860 5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11169 14.0230 3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11170 14.9910 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11171 12.6500 2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11172 12.5190 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11173 1 16 1 0 0 0 0 11174 1 14 2 0 0 0 0 11175 1 2 1 0 0 0 0 11176 2 3 1 0 0 0 0 11177 2 4 2 0 0 0 0 11178 4 6 1 0 0 0 0 11179 4 5 1 0 0 0 0 11180 6 12 2 0 0 0 0 11181 6 7 1 0 0 0 0 11182 7 8 1 0 0 0 0 11183 8 10 1 0 0 0 0 11184 8 9 1 0 0 0 0 11185 8 11 1 0 0 0 0 11186 12 14 1 0 0 0 0 11187 12 13 1 0 0 0 0 11188 14 15 1 0 0 0 0 11189 16 17 1 0 0 0 0 11190 16 20 2 0 0 0 0 11191 17 18 1 0 0 0 0 11192 17 19 1 0 0 0 0 11193 18 33 1 0 0 0 0 11194 18 21 1 0 0 0 0 11195 18 36 1 0 0 0 0 11196 21 23 1 0 0 0 0 11197 21 22 1 0 0 0 0 11198 21 24 1 0 0 0 0 11199 24 27 1 0 0 0 0 11200 24 26 1 0 0 0 0 11201 24 25 1 0 0 0 0 11202 27 30 1 0 0 0 0 11203 27 29 1 0 0 0 0 11204 27 28 1 0 0 0 0 11205 30 33 1 0 0 0 0 11206 30 32 1 0 0 0 0 11207 30 31 1 0 0 0 0 11208 33 34 1 0 0 0 0 11209 33 35 1 0 0 0 0 11210 36 37 1 0 0 0 0 11211 36 51 2 0 0 0 0 11212 37 38 1 0 0 0 0 11213 37 50 1 0 0 0 0 11214 38 49 1 0 0 0 0 11215 38 39 1 0 0 0 0 11216 38 52 1 0 0 0 0 11217 39 47 1 0 0 0 0 11218 39 40 1 0 0 0 0 11219 39 48 1 0 0 0 0 11220 40 45 1 0 0 0 0 11221 40 41 1 0 0 0 0 11222 40 46 1 0 0 0 0 11223 41 43 1 0 0 0 0 11224 41 42 1 0 0 0 0 11225 41 44 1 0 0 0 0 11226 52 53 1 0 0 0 0 11227 52 54 2 0 0 0 0 11228 53 55 2 0 0 0 0 11229 53 59 1 0 0 0 0 11230 55 56 1 0 0 0 0 11231 56 57 2 0 0 0 0 11232 57 58 1 0 0 0 0 11233 57 59 1 0 0 0 0 11234 58 60 1 0 0 0 0 11235 58 72 2 0 0 0 0 11236 60 61 1 0 0 0 0 11237 60 62 2 0 0 0 0 11238 62 63 1 0 0 0 0 11239 62 68 1 0 0 0 0 11240 63 64 1 0 0 0 0 11241 64 66 1 0 0 0 0 11242 64 65 1 0 0 0 0 11243 64 67 1 0 0 0 0 11244 68 69 1 0 0 0 0 11245 68 70 2 0 0 0 0 11246 70 71 1 0 0 0 0 11247 70 72 1 0 0 0 0 11248 72 73 1 0 0 0 0 11249M END 11250> <ID> 11251Hir13b 11252 11253> <Cathepsin L nM> 112547500 11255 11256> <Cathepsin B nM> 112572100 11258 11259> <FP:MACCS> 1126042 52 54 57 62 65 66 72 79 80 83 90 91 92 93 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 127 128 129 131 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165 11261 11262$$$$ 11263Ryd_20 11264 MOE2005 2D 11265 11266 78 78 0 0 1 0 0 0 0 0999 V2000 11267 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11268 -0.3290 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11269 -2.0350 3.5210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11270 -1.8960 5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11271 -3.0960 5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11272 -2.0350 6.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11273 -2.8840 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11274 -0.6580 2.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11275 0.3330 4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11276 -0.4320 5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11277 -0.8160 6.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11278 0.6580 5.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11279 1.1460 3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11280 1.2950 4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11281 -3.3250 2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11282 -3.3080 1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11283 -5.9230 2.7260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11284 -5.9060 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11285 -4.7270 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11286 -5.4820 0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11287 -7.1960 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11288 -6.1570 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11289 -7.1790 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11290 -8.3780 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11291 -7.1650 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11292 -5.9790 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11293 -8.5040 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11294 -7.9160 2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11295 -9.5500 1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11296 -9.0920 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11297 -5.9230 3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11298 -4.6330 3.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11299 -4.6470 4.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11300 -7.2310 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11301 -7.2480 4.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11302 -9.8290 3.4300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11303 -9.8460 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11304 -8.6620 4.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11305 -9.4490 6.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11306 -11.1540 5.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11307 -12.1930 6.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11308 -11.1720 7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11309 -9.9720 7.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11310 -11.1860 8.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11311 -12.3710 7.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11312 -12.4440 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11313 -13.0560 5.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11314 -13.4760 4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11315 -11.8320 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11316 -8.7900 4.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11317 -8.5210 2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11318 -8.5140 2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11319 -11.1190 2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11320 -11.1020 1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11321 -13.7170 2.6350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11322 -13.7000 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11323 -12.5200 1.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11324 -13.2760 0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11325 -14.9900 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11326 -16.0290 -0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11327 -16.2970 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11328 -15.7100 2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11329 -17.3440 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11330 -16.8850 0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11331 -14.9720 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11332 -16.1720 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11333 -14.9580 -2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11334 -13.7720 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11335 -14.7560 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11336 -12.4270 3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11337 -12.4340 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11338 -15.0250 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11339 -15.0420 4.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11340 -16.3500 5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11341 -15.7620 6.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11342 -17.3960 6.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11343 -16.9380 4.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11344 -16.3150 2.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11345 1 2 3 0 0 0 0 11346 2 8 1 0 0 0 0 11347 3 8 1 0 0 0 0 11348 3 15 1 0 0 0 0 11349 3 7 1 0 0 0 0 11350 3 4 1 0 0 0 0 11351 4 6 1 0 0 0 0 11352 4 5 1 0 0 0 0 11353 4 10 1 0 0 0 0 11354 8 9 1 0 0 0 0 11355 9 13 1 0 0 0 0 11356 9 14 1 0 0 0 0 11357 9 10 1 0 0 0 0 11358 10 11 1 0 0 0 0 11359 10 12 1 0 0 0 0 11360 15 16 2 0 0 0 0 11361 15 32 1 0 0 0 0 11362 17 32 1 0 0 0 0 11363 17 34 1 0 0 0 0 11364 17 31 1 0 0 0 0 11365 17 18 1 0 0 0 0 11366 18 20 1 0 0 0 0 11367 18 19 1 0 0 0 0 11368 18 21 1 0 0 0 0 11369 21 23 1 0 0 0 0 11370 21 22 1 0 0 0 0 11371 21 27 1 0 0 0 0 11372 23 25 1 0 0 0 0 11373 23 24 1 0 0 0 0 11374 23 26 1 0 0 0 0 11375 27 29 1 0 0 0 0 11376 27 28 1 0 0 0 0 11377 27 30 1 0 0 0 0 11378 32 33 1 0 0 0 0 11379 34 35 2 0 0 0 0 11380 34 51 1 0 0 0 0 11381 36 51 1 0 0 0 0 11382 36 53 1 0 0 0 0 11383 36 50 1 0 0 0 0 11384 36 37 1 0 0 0 0 11385 37 39 1 0 0 0 0 11386 37 38 1 0 0 0 0 11387 37 40 1 0 0 0 0 11388 40 42 1 0 0 0 0 11389 40 41 1 0 0 0 0 11390 40 46 1 0 0 0 0 11391 42 44 1 0 0 0 0 11392 42 43 1 0 0 0 0 11393 42 45 1 0 0 0 0 11394 46 48 1 0 0 0 0 11395 46 47 1 0 0 0 0 11396 46 49 1 0 0 0 0 11397 51 52 1 0 0 0 0 11398 53 54 2 0 0 0 0 11399 53 70 1 0 0 0 0 11400 55 70 1 0 0 0 0 11401 55 72 1 0 0 0 0 11402 55 69 1 0 0 0 0 11403 55 56 1 0 0 0 0 11404 56 58 1 0 0 0 0 11405 56 57 1 0 0 0 0 11406 56 59 1 0 0 0 0 11407 59 61 1 0 0 0 0 11408 59 60 1 0 0 0 0 11409 59 65 1 0 0 0 0 11410 61 63 1 0 0 0 0 11411 61 62 1 0 0 0 0 11412 61 64 1 0 0 0 0 11413 65 67 1 0 0 0 0 11414 65 66 1 0 0 0 0 11415 65 68 1 0 0 0 0 11416 70 71 1 0 0 0 0 11417 72 73 1 0 0 0 0 11418 72 78 2 0 0 0 0 11419 73 74 1 0 0 0 0 11420 74 76 1 0 0 0 0 11421 74 75 1 0 0 0 0 11422 74 77 1 0 0 0 0 11423M END 11424> <ID> 11425Ryd_20 11426 11427> <Cathepsin L nM> 11428140 11429 11430> <Cathepsin B nM> 114312000 11432 11433> <FP:MACCS> 1143441 54 74 75 77 79 83 85 90 91 92 93 95 96 100 104 108 110 111 115 117 121 122 123 126 128 129 131 136 137 140 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165 11435 11436$$$$ 11437Gau_09 11438 MOE2005 2D 11439 11440 44 45 0 0 1 0 0 0 0 0999 V2000 11441 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11442 -0.0220 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11443 0.7390 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11444 -1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11445 -2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11446 -1.5220 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11447 -2.2830 -3.8780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11448 -1.5440 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11449 -0.8050 -6.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11450 -0.2390 -4.4440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11451 -2.8490 -5.9220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11452 -3.7830 -3.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11453 -4.5440 -5.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11454 -3.8050 -6.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11455 -6.0440 -5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11456 -6.8050 -6.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11457 -6.7830 -3.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11458 -7.8820 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11459 -7.4820 -0.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11460 -8.2830 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11461 -8.8680 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11462 -9.7720 -4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11463 -5.3270 -9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11464 -4.5660 -7.7560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11465 -5.8590 -6.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11466 -3.2730 -8.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11467 0.6090 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11468 0.5690 -3.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11469 1.9390 -1.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11470 -2.0910 1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11471 -3.4610 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -2.8830 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11473 -4.3740 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11474 -5.1440 -4.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11475 -3.3420 -6.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11476 -2.8920 -7.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11477 -6.1740 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11478 -7.8620 -5.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11479 -9.6870 -6.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11480 -10.1230 -2.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11481 -10.8410 -4.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11482 -6.3610 -8.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11483 -5.9360 -10.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11484 -4.2930 -9.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11485 1 27 1 0 0 0 0 11486 1 4 2 0 0 0 0 11487 1 3 1 0 0 0 0 11488 2 6 1 0 0 0 0 11489 2 28 1 0 0 0 0 11490 2 3 2 0 0 0 0 11491 3 29 1 0 0 0 0 11492 4 5 1 0 0 0 0 11493 4 30 1 0 0 0 0 11494 5 6 2 0 0 0 0 11495 5 31 1 0 0 0 0 11496 6 7 1 0 0 0 0 11497 7 12 1 1 0 0 0 11498 7 8 1 0 0 0 0 11499 7 32 1 6 0 0 0 11500 8 10 1 0 0 0 0 11501 8 9 1 0 0 0 0 11502 8 11 1 0 0 0 0 11503 12 13 1 0 0 0 0 11504 12 33 1 0 0 0 0 11505 13 15 1 0 0 0 0 11506 13 14 1 1 0 0 0 11507 13 34 1 6 0 0 0 11508 14 35 1 0 0 0 0 11509 14 24 1 0 0 0 0 11510 14 36 1 0 0 0 0 11511 15 16 2 0 0 0 0 11512 15 17 1 0 0 0 0 11513 17 20 1 0 0 0 0 11514 17 37 1 0 0 0 0 11515 18 20 1 0 0 0 0 11516 18 19 3 0 0 0 0 11517 20 21 1 0 0 0 0 11518 20 22 1 0 0 0 0 11519 21 38 1 0 0 0 0 11520 21 39 1 0 0 0 0 11521 21 22 1 0 0 0 0 11522 22 40 1 0 0 0 0 11523 22 41 1 0 0 0 0 11524 23 24 1 0 0 0 0 11525 23 43 1 0 0 0 0 11526 23 42 1 0 0 0 0 11527 23 44 1 0 0 0 0 11528 24 25 2 0 0 0 0 11529 24 26 2 0 0 0 0 11530M END 11531> <ID> 11532Gau_09 11533 11534> <Cathepsin L nM> 115351035 11536 11537> <Cathepsin B nM> 115381980 11539 11540> <FP:MACCS> 1154122 41 42 51 54 55 58 60 61 66 67 73 79 86 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165 11542 11543$$$$ 11544Men_21 11545 MOE2005 2D 11546 11547 61 61 0 0 1 0 0 0 0 0999 V2000 11548 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11549 -0.7580 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11550 1.5000 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11551 2.2580 1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11552 2.8580 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11553 1.5160 2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11554 0.5920 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11555 0.6010 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11556 2.2730 3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11557 1.5310 5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11558 2.5740 5.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11559 0.9370 6.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11560 0.4880 4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11561 2.8730 4.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11562 3.7730 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11563 3.7660 2.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11564 4.9730 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11565 3.7800 5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11566 2.0940 -1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11567 -0.7420 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11568 3.7580 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11569 4.5000 -0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11570 6.0000 -0.0360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11571 6.7580 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11572 8.2580 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11573 9.0150 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11574 10.5150 2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11575 10.5080 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11576 11.7150 2.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11577 10.5220 3.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11578 7.8900 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11579 9.2310 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11580 8.0420 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11581 9.3830 0.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11582 5.6320 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11583 6.9730 2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11584 5.4000 -1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11585 3.8940 -1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11586 4.5150 2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11587 6.7420 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11588 5.9840 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11589 6.7270 -3.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11590 6.1200 -4.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11591 5.0700 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11592 5.0610 -3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11593 8.2420 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11594 -2.2580 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11595 -2.8520 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11596 -3.0150 -2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11597 -4.2150 -2.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11598 -2.2730 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11599 -3.0310 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11600 -4.5310 -5.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11601 -5.1250 -4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11602 -5.1370 -6.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11603 -1.9060 -5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11604 -3.2460 -6.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11605 -0.7730 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11606 -0.1790 -4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11607 -0.0160 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11608 1.1840 -2.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11609 1 20 2 0 0 0 0 11610 1 3 1 0 0 0 0 11611 1 2 1 0 0 0 0 11612 2 47 1 0 0 0 0 11613 2 60 2 0 0 0 0 11614 3 4 1 0 0 0 0 11615 3 19 1 0 0 0 0 11616 4 6 1 0 0 0 0 11617 4 5 1 0 0 0 0 11618 4 21 1 0 0 0 0 11619 6 8 1 0 0 0 0 11620 6 7 1 0 0 0 0 11621 6 9 1 0 0 0 0 11622 9 14 1 0 0 0 0 11623 9 10 1 0 0 0 0 11624 9 15 1 0 0 0 0 11625 10 12 1 0 0 0 0 11626 10 11 1 0 0 0 0 11627 10 13 1 0 0 0 0 11628 15 17 1 0 0 0 0 11629 15 16 1 0 0 0 0 11630 15 18 1 0 0 0 0 11631 21 22 1 0 0 0 0 11632 21 39 2 0 0 0 0 11633 22 23 1 0 0 0 0 11634 22 38 1 0 0 0 0 11635 23 37 1 0 0 0 0 11636 23 24 1 0 0 0 0 11637 23 40 1 0 0 0 0 11638 24 35 1 0 0 0 0 11639 24 25 1 0 0 0 0 11640 24 36 1 0 0 0 0 11641 25 33 1 0 0 0 0 11642 25 26 1 0 0 0 0 11643 25 34 1 0 0 0 0 11644 26 31 1 0 0 0 0 11645 26 27 1 0 0 0 0 11646 26 32 1 0 0 0 0 11647 27 29 1 0 0 0 0 11648 27 28 1 0 0 0 0 11649 27 30 1 0 0 0 0 11650 40 41 1 0 0 0 0 11651 40 46 2 0 0 0 0 11652 41 44 1 0 0 0 0 11653 41 42 1 0 0 0 0 11654 41 45 1 0 0 0 0 11655 42 43 1 0 0 0 0 11656 47 48 1 0 0 0 0 11657 47 49 2 0 0 0 0 11658 49 50 1 0 0 0 0 11659 49 51 1 0 0 0 0 11660 51 52 1 0 0 0 0 11661 51 58 2 0 0 0 0 11662 52 56 1 0 0 0 0 11663 52 53 1 0 0 0 0 11664 52 57 1 0 0 0 0 11665 53 54 1 0 0 0 0 11666 53 55 1 0 0 0 0 11667 58 59 1 0 0 0 0 11668 58 60 1 0 0 0 0 11669 60 61 1 0 0 0 0 11670M END 11671> <ID> 11672Men_21 11673 11674> <Cathepsin L nM> 1167517 11676 11677> <Cathepsin B nM> 116781950 11679 11680> <FP:MACCS> 1168153 54 72 74 79 82 84 90 91 92 95 97 100 104 109 110 111 114 115 116 117 128 129 131 132 136 138 139 140 141 142 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 11682 11683$$$$ 11684Rob_01 11685 MOE2005 2D 11686 11687 39 39 0 0 1 0 0 0 0 0999 V2000 11688 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11689 1.5000 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11690 2.2570 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11691 1.5140 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11692 0.0140 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11693 -0.7430 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11694 -2.2430 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11695 -2.9860 -2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11696 -3.0000 -0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11697 -4.5000 -0.0240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11698 -5.2430 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11699 -7.5000 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11700 -6.7430 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11701 -7.4860 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11702 -5.2570 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11703 -4.5140 2.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11704 -6.7570 1.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11705 -5.2710 3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11706 -4.5280 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11707 -3.7840 6.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11708 -0.6060 1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11709 2.0940 1.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11710 3.4570 -1.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11711 2.1190 -3.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11712 -0.5810 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11713 -2.4060 1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11714 -3.9000 1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11715 -4.1130 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11716 -5.4450 -2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11717 -6.4640 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11718 -8.1050 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11719 -8.5360 -0.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11720 -7.9430 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11721 -8.5280 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11722 -8.0810 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11723 -6.4440 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11724 -3.3140 2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11725 -6.1860 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11726 -6.1940 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11727 1 21 1 0 0 0 0 11728 1 6 2 0 0 0 0 11729 1 2 1 0 0 0 0 11730 2 22 1 0 0 0 0 11731 2 3 2 0 0 0 0 11732 3 4 1 0 0 0 0 11733 3 23 1 0 0 0 0 11734 4 5 2 0 0 0 0 11735 4 24 1 0 0 0 0 11736 5 6 1 0 0 0 0 11737 5 25 1 0 0 0 0 11738 6 7 1 0 0 0 0 11739 7 8 2 0 0 0 0 11740 7 9 1 0 0 0 0 11741 10 9 1 1 0 0 0 11742 9 26 1 0 0 0 0 11743 10 15 1 0 0 0 0 11744 10 11 1 0 0 0 0 11745 10 27 1 6 0 0 0 11746 11 28 1 0 0 0 0 11747 11 13 1 0 0 0 0 11748 11 29 1 0 0 0 0 11749 12 13 1 0 0 0 0 11750 12 31 1 0 0 0 0 11751 12 30 1 0 0 0 0 11752 12 32 1 0 0 0 0 11753 13 14 1 0 0 0 0 11754 13 33 1 0 0 0 0 11755 14 35 1 0 0 0 0 11756 14 34 1 0 0 0 0 11757 14 36 1 0 0 0 0 11758 15 16 1 0 0 0 0 11759 15 17 2 0 0 0 0 11760 16 18 1 0 0 0 0 11761 16 37 1 0 0 0 0 11762 18 38 1 0 0 0 0 11763 18 19 1 0 0 0 0 11764 18 39 1 0 0 0 0 11765 19 20 3 0 0 0 0 11766M END 11767> <ID> 11768Rob_01 11769 11770> <Cathepsin L nM> 1177142 11772 11773> <Cathepsin B nM> 117741903 11775 11776> <FP:MACCS> 1177741 54 74 79 82 90 91 92 95 100 104 110 111 115 117 128 131 136 142 149 151 153 154 155 156 158 159 160 161 162 163 164 165 11778 11779$$$$ 11780Gau_14 11781 MOE2005 2D 11782 11783 54 56 0 0 1 0 0 0 0 0999 V2000 11784 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11785 2.2460 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11786 0.7460 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11787 0.7540 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11788 2.2540 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11789 3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11790 4.5000 -0.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11791 5.2460 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11792 3.9440 -2.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11793 6.5470 -0.5720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11794 5.9910 -2.6190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11795 5.2540 1.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11796 6.7540 1.2760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11797 7.5000 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11798 7.5090 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11799 9.0090 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11800 6.7630 3.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11801 6.0700 5.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11802 4.6230 5.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11803 7.5180 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11804 9.0040 4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11805 8.4350 6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11806 9.0000 -0.0310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11807 9.0050 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11808 8.9950 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11809 10.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11810 11.2450 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11811 13.4910 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11812 12.7450 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11813 10.4910 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11814 11.2360 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11815 12.7360 -3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11816 13.5000 -0.0470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11817 14.9910 -2.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11818 -1.2000 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11819 2.8420 -2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11820 0.1420 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11821 0.1580 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11822 2.8580 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11823 3.9000 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11824 4.6580 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11825 6.1540 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11826 6.9350 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11827 7.7040 -1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11828 5.5630 3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11829 9.0530 3.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11830 10.1770 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11831 7.6280 7.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11832 9.4500 6.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11833 10.2960 1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11834 11.6290 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11835 9.2910 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11836 10.6330 -4.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11837 13.3330 -4.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11838 1 35 1 0 0 0 0 11839 1 4 2 0 0 0 0 11840 1 3 1 0 0 0 0 11841 2 6 1 0 0 0 0 11842 2 36 1 0 0 0 0 11843 2 3 2 0 0 0 0 11844 3 37 1 0 0 0 0 11845 4 5 1 0 0 0 0 11846 4 38 1 0 0 0 0 11847 5 6 2 0 0 0 0 11848 5 39 1 0 0 0 0 11849 6 7 1 0 0 0 0 11850 7 12 1 0 0 0 0 11851 7 8 1 6 0 0 0 11852 7 40 1 1 0 0 0 11853 8 10 1 0 0 0 0 11854 8 9 1 0 0 0 0 11855 8 11 1 0 0 0 0 11856 12 13 1 0 0 0 0 11857 12 41 1 0 0 0 0 11858 13 15 1 0 0 0 0 11859 13 14 1 6 0 0 0 11860 13 42 1 1 0 0 0 11861 14 43 1 0 0 0 0 11862 14 23 1 0 0 0 0 11863 14 44 1 0 0 0 0 11864 15 16 2 0 0 0 0 11865 15 17 1 0 0 0 0 11866 17 20 1 0 0 0 0 11867 17 45 1 0 0 0 0 11868 18 20 1 0 0 0 0 11869 18 19 3 0 0 0 0 11870 20 21 1 0 0 0 0 11871 20 22 1 0 0 0 0 11872 21 46 1 0 0 0 0 11873 21 47 1 0 0 0 0 11874 21 22 1 0 0 0 0 11875 22 48 1 0 0 0 0 11876 22 49 1 0 0 0 0 11877 23 25 2 0 0 0 0 11878 23 24 2 0 0 0 0 11879 23 26 1 0 0 0 0 11880 26 50 1 0 0 0 0 11881 26 27 1 0 0 0 0 11882 26 51 1 0 0 0 0 11883 27 29 1 0 0 0 0 11884 27 30 2 0 0 0 0 11885 28 29 2 0 0 0 0 11886 28 32 1 0 0 0 0 11887 28 34 1 0 0 0 0 11888 29 33 1 0 0 0 0 11889 30 52 1 0 0 0 0 11890 30 31 1 0 0 0 0 11891 31 32 2 0 0 0 0 11892 31 53 1 0 0 0 0 11893 32 54 1 0 0 0 0 11894M END 11895> <ID> 11896Gau_14 11897 11898> <Cathepsin L nM> 118991