Add batch 24
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6q36/6q36_input_conf_0.sdf +300 -300
- 6q36/6q36_input_conf_1.sdf +299 -299
- 6q36/6q36_input_conf_2.sdf +298 -298
- 6q36/6q36_input_conf_3.sdf +299 -299
- 6q36/6q36_input_conf_4.sdf +298 -298
- 6q36/6q36_input_conf_5.sdf +298 -298
- 6q36/6q36_input_conf_6.sdf +297 -297
- 6q36/6q36_input_conf_7.sdf +298 -298
- 6q36/6q36_input_conf_8.sdf +298 -298
- 6q36/6q36_input_conf_9.sdf +300 -300
- 6q38/6q38_input_conf_0.sdf +227 -227
- 6q38/6q38_input_conf_1.sdf +228 -228
- 6q38/6q38_input_conf_2.sdf +226 -226
- 6q38/6q38_input_conf_3.sdf +227 -227
- 6q38/6q38_input_conf_4.sdf +226 -226
- 6q38/6q38_input_conf_5.sdf +226 -226
- 6q38/6q38_input_conf_6.sdf +229 -229
- 6q38/6q38_input_conf_7.sdf +225 -225
- 6q38/6q38_input_conf_8.sdf +226 -226
- 6q38/6q38_input_conf_9.sdf +228 -228
- 6q4q/6q4q_input_conf_0.sdf +229 -229
- 6q4q/6q4q_input_conf_1.sdf +228 -228
- 6q4q/6q4q_input_conf_2.sdf +228 -228
- 6q4q/6q4q_input_conf_3.sdf +232 -232
- 6q4q/6q4q_input_conf_4.sdf +229 -229
- 6q4q/6q4q_input_conf_5.sdf +231 -231
- 6q4q/6q4q_input_conf_6.sdf +233 -233
- 6q4q/6q4q_input_conf_7.sdf +231 -231
- 6q4q/6q4q_input_conf_8.sdf +232 -232
- 6q4q/6q4q_input_conf_9.sdf +229 -229
- 6qfe/6qfe_input_conf_0.sdf +53 -53
- 6qfe/6qfe_input_conf_1.sdf +53 -53
- 6qfe/6qfe_input_conf_2.sdf +53 -53
- 6qfe/6qfe_input_conf_3.sdf +53 -53
- 6qfe/6qfe_input_conf_4.sdf +53 -53
- 6qfe/6qfe_input_conf_5.sdf +53 -53
- 6qfe/6qfe_input_conf_6.sdf +53 -53
- 6qfe/6qfe_input_conf_7.sdf +53 -53
- 6qfe/6qfe_input_conf_8.sdf +53 -53
- 6qfe/6qfe_input_conf_9.sdf +53 -53
- 6qge/6qge_input_conf_0.sdf +66 -66
- 6qge/6qge_input_conf_1.sdf +70 -70
- 6qge/6qge_input_conf_2.sdf +68 -68
- 6qge/6qge_input_conf_3.sdf +66 -66
- 6qge/6qge_input_conf_4.sdf +67 -67
- 6qge/6qge_input_conf_5.sdf +67 -67
- 6qge/6qge_input_conf_6.sdf +65 -65
- 6qge/6qge_input_conf_7.sdf +66 -66
- 6qge/6qge_input_conf_8.sdf +65 -65
- 6qge/6qge_input_conf_9.sdf +69 -69
6q36/6q36_input_conf_0.sdf
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12159 1 6
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| 465 |
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36178 1 0
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55202 1 0
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57205 1 1
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| 511 |
61208 1 0
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|
|
| 518 |
64215 1 0
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| 519 |
64216 1 0
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70221 1 0
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| 531 |
75228 1 1
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78229 1 0
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| 533 |
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79231 1 1
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| 540 |
86237 1 0
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91240 1 6
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102248 1 0
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6q36/6q36_input_conf_1.sdf
CHANGED
|
@@ -2,297 +2,297 @@
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| 2 |
RDKit 3D
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|
| 4 |
291299 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
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|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
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-5.
|
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-
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-
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-
-
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-
-
|
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-
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-4.
|
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|
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-
-
|
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-
|
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|
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-
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|
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-2.
|
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|
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-
-
|
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-0.
|
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-
|
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-
|
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-
-0.
|
| 35 |
-
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-
|
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-
|
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-
|
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-
|
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-
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-
|
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|
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-
|
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|
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-1.
|
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-
-2.
|
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-
-
|
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-
|
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-
-3.
|
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-
-
|
| 55 |
-
-
|
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-
-
|
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-
-
|
| 58 |
-
-6.
|
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-
-
|
| 60 |
-
-1.
|
| 61 |
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-0.
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
-0.
|
| 65 |
-
|
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|
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|
| 69 |
-
-1.
|
| 70 |
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|
| 71 |
-
-
|
| 72 |
-
-2.
|
| 73 |
-
-2.
|
| 74 |
-
|
| 75 |
-
|
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-
|
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-
|
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-
|
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-
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-
|
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-
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-
|
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-
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|
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|
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|
| 89 |
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|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-3.
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
|
| 99 |
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|
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|
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-
|
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|
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|
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|
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-
|
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-
|
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-
2.
|
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|
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-
|
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-
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2.
|
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-
|
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-
2.
|
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-
|
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|
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|
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-
|
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-
|
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-
|
| 151 |
-
|
| 152 |
-
-9.
|
| 153 |
-
-
|
| 154 |
-
-
|
| 155 |
-
-5.
|
| 156 |
-
-
|
| 157 |
-
-
|
| 158 |
-
-
|
| 159 |
-
-
|
| 160 |
-
-
|
| 161 |
-
-8.
|
| 162 |
-
-
|
| 163 |
-
-4.
|
| 164 |
-
-
|
| 165 |
-
-
|
| 166 |
-
-
|
| 167 |
-
-
|
| 168 |
-
-
|
| 169 |
-
|
| 170 |
-
|
| 171 |
-
-
|
| 172 |
-
-0.
|
| 173 |
-
-
|
| 174 |
-
|
| 175 |
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|
| 176 |
-
|
| 177 |
-
|
| 178 |
-
|
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-
|
| 180 |
-
|
| 181 |
-
2.
|
| 182 |
-
|
| 183 |
-
|
| 184 |
-
-
|
| 185 |
-
|
| 186 |
-
-
|
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|
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-
|
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-
|
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-
|
| 192 |
-
|
| 193 |
-
|
| 194 |
-
|
| 195 |
-
-
|
| 196 |
-
-
|
| 197 |
-
-3.
|
| 198 |
-
-
|
| 199 |
-
-
|
| 200 |
-
-
|
| 201 |
-
-
|
| 202 |
-
-
|
| 203 |
-
-
|
| 204 |
-
-6.
|
| 205 |
-
-7.
|
| 206 |
-
-7.
|
| 207 |
-
-
|
| 208 |
-
-0.
|
| 209 |
-
|
| 210 |
-
0.
|
| 211 |
-
-0.
|
| 212 |
-
|
| 213 |
-
|
| 214 |
-
|
| 215 |
-
|
| 216 |
-
|
| 217 |
-
|
| 218 |
-
|
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-
|
| 220 |
-
|
| 221 |
-
|
| 222 |
-
|
| 223 |
-
|
| 224 |
-
-
|
| 225 |
-
|
| 226 |
-
|
| 227 |
-
|
| 228 |
-
|
| 229 |
-
|
| 230 |
-
|
| 231 |
-
|
| 232 |
-
|
| 233 |
-
-
|
| 234 |
-
-
|
| 235 |
-
|
| 236 |
-
|
| 237 |
-
-1.
|
| 238 |
-
|
| 239 |
-
|
| 240 |
-
-
|
| 241 |
-
-
|
| 242 |
-
-
|
| 243 |
-
|
| 244 |
-
|
| 245 |
-
|
| 246 |
-
1.
|
| 247 |
-
|
| 248 |
-
|
| 249 |
-
|
| 250 |
-
|
| 251 |
-
|
| 252 |
-
|
| 253 |
-
|
| 254 |
-
|
| 255 |
-
|
| 256 |
-
|
| 257 |
-
|
| 258 |
-
2.
|
| 259 |
-
|
| 260 |
-
|
| 261 |
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|
| 262 |
-
|
| 263 |
-
|
| 264 |
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|
| 265 |
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|
| 266 |
-
3.
|
| 267 |
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|
| 268 |
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|
| 269 |
-
2.
|
| 270 |
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|
| 271 |
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|
| 272 |
-
|
| 273 |
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|
| 274 |
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|
| 275 |
-
|
| 276 |
-
|
| 277 |
-
-3.
|
| 278 |
-
|
| 279 |
-
|
| 280 |
-
|
| 281 |
-
|
| 282 |
-
|
| 283 |
-
|
| 284 |
-
|
| 285 |
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|
| 286 |
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|
| 287 |
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|
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|
| 289 |
-
|
| 290 |
-
|
| 291 |
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|
| 292 |
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|
| 293 |
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| 294 |
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| 295 |
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| 296 |
1 2 2 0
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| 297 |
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| 298 |
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|
@@ -468,7 +468,7 @@
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6q36/6q36_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 4 |
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1.
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1.
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4.
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-0.
|
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-0.
|
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-
-
|
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-
|
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-1.
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|
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-
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-
-3.
|
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-
-4.
|
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-
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-
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-0.
|
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2.
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|
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-
|
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-
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2.
|
| 157 |
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1.
|
| 158 |
-
|
| 159 |
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0.
|
| 160 |
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-1.
|
| 161 |
-
-
|
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-0.
|
| 187 |
-
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| 188 |
-
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-
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| 191 |
-
|
| 192 |
-
-2.
|
| 193 |
-
-
|
| 194 |
-
-
|
| 195 |
-
1.
|
| 196 |
-
|
| 197 |
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|
| 198 |
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|
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|
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-2.
|
| 211 |
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-
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-
|
| 215 |
-
|
| 216 |
-
|
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-
|
| 218 |
-
|
| 219 |
-
0.
|
| 220 |
-
-0.
|
| 221 |
-
|
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-
|
| 223 |
-
|
| 224 |
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|
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-
|
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-
|
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-
-
|
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-
|
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-
|
| 233 |
-
-
|
| 234 |
-
-
|
| 235 |
-
|
| 236 |
-
-2.
|
| 237 |
-
|
| 238 |
-
|
| 239 |
-
-
|
| 240 |
-
-1.
|
| 241 |
-
-
|
| 242 |
-
-
|
| 243 |
-
0.
|
| 244 |
-
|
| 245 |
-
|
| 246 |
-
|
| 247 |
-
|
| 248 |
-
|
| 249 |
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|
| 250 |
-
|
| 251 |
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|
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|
| 256 |
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| 257 |
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| 261 |
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6q36/6q36_input_conf_3.sdf
CHANGED
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@@ -2,297 +2,297 @@
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| 2 |
RDKit 3D
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| 4 |
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5.
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6.
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7.
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3.
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-0.
|
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-1.
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5.
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1.
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-
|
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-
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|
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-0.
|
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0.
|
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8.
|
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8.
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5.
|
| 163 |
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4.
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6.
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-
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-
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|
| 188 |
-
0.
|
| 189 |
-
-2.
|
| 190 |
-
-1.
|
| 191 |
-
-
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| 192 |
-
-
|
| 193 |
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-
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-
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-
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-6.
|
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|
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|
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-
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-
|
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|
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-
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| 231 |
-
5.
|
| 232 |
-
|
| 233 |
-
|
| 234 |
-
|
| 235 |
-
-
|
| 236 |
-
|
| 237 |
-
|
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-
-
|
| 239 |
-
-
|
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-
-
|
| 241 |
-
|
| 242 |
-
|
| 243 |
-
-
|
| 244 |
-
-
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| 245 |
-
-
|
| 246 |
-
-
|
| 247 |
-
|
| 248 |
-
-
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-
|
| 250 |
-
-
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-
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-
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-
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-
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-
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-
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-3.
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| 272 |
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-
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-
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| 276 |
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-
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| 277 |
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-
|
| 278 |
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-
|
| 279 |
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-
|
| 280 |
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-3.
|
| 281 |
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|
| 282 |
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-2.
|
| 283 |
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|
| 284 |
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|
| 285 |
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-2.
|
| 286 |
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-4.
|
| 287 |
-
|
| 288 |
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|
| 289 |
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|
| 290 |
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|
| 291 |
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|
| 292 |
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| 293 |
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| 294 |
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| 295 |
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| 296 |
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| 297 |
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|
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6q36/6q36_input_conf_4.sdf
CHANGED
|
@@ -2,297 +2,297 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
291299 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
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5.
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-
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2.
|
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0.
|
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0.
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-
-
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1.
|
| 100 |
-
-
|
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-
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-
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-
-
|
| 104 |
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-
|
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-
-3.
|
| 106 |
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|
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-
-
|
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-
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-
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1.
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2.
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-6.
|
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1.
|
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1.
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4.
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| 180 |
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| 195 |
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2.
|
| 196 |
-
0.
|
| 197 |
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| 198 |
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| 200 |
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-1.
|
| 201 |
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-
|
| 230 |
-
|
| 231 |
-
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| 232 |
-
|
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-
-
|
| 234 |
-
-0.
|
| 235 |
-
-
|
| 236 |
-
|
| 237 |
-
|
| 238 |
-
-2.
|
| 239 |
-
|
| 240 |
-
|
| 241 |
-
|
| 242 |
-
|
| 243 |
-
1.
|
| 244 |
-
|
| 245 |
-
|
| 246 |
-
|
| 247 |
-
|
| 248 |
-
-
|
| 249 |
-
-
|
| 250 |
-
-
|
| 251 |
-
-3.
|
| 252 |
-
-
|
| 253 |
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-
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| 254 |
-
-3.
|
| 255 |
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-
|
| 256 |
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-
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-
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-
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-
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-
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| 262 |
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0.
|
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-
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-4.
|
| 283 |
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-
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-6.
|
| 285 |
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-
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| 286 |
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-
|
| 287 |
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-
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-
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-
|
| 293 |
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-
|
| 294 |
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-
|
| 295 |
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-
|
| 296 |
1 2 2 0
|
| 297 |
1 3 1 0
|
| 298 |
1 4 1 0
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|
@@ -459,7 +459,7 @@
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| 459 |
10156 1 0
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| 460 |
10157 1 0
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| 461 |
11158 1 0
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| 462 |
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12159 1
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| 463 |
13160 1 0
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| 464 |
13161 1 0
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| 465 |
16162 1 0
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|
@@ -481,7 +481,7 @@
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| 481 |
36178 1 0
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38181 1
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| 485 |
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|
@@ -492,7 +492,7 @@
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| 492 |
44189 1 0
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| 493 |
44190 1 0
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| 494 |
45191 1 0
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| 495 |
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46192 1
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| 496 |
49193 1 0
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| 497 |
49194 1 0
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50195 1 0
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@@ -518,7 +518,7 @@
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64215 1 0
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| 519 |
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| 521 |
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66218 1
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6q36/6q36_input_conf_5.sdf
CHANGED
|
@@ -2,297 +2,297 @@
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| 2 |
RDKit 3D
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6q36/6q36_input_conf_6.sdf
CHANGED
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RDKit 3D
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6q36/6q36_input_conf_7.sdf
CHANGED
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6q36/6q36_input_conf_8.sdf
CHANGED
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RDKit 3D
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6q36/6q36_input_conf_9.sdf
CHANGED
|
@@ -2,297 +2,297 @@
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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| 5 |
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4.
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1.
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-0.
|
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0.
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3.
|
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-0.
|
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-1.
|
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-
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0.
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-4.
|
| 79 |
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|
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-1.
|
| 81 |
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-
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-3.
|
| 83 |
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0.
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0.
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-
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-1.
|
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4.
|
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6q38/6q38_input_conf_0.sdf
CHANGED
|
@@ -2,226 +2,226 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
220227 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
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| 7 |
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| 8 |
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| 9 |
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-
|
| 12 |
-
0.
|
| 13 |
-
0.
|
| 14 |
-
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| 15 |
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| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
0.
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
5.
|
| 27 |
-
|
| 28 |
-
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
-
|
| 37 |
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| 38 |
-
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| 39 |
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| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
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| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
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| 60 |
-
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-
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-
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| 63 |
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| 64 |
-
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| 65 |
-
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| 66 |
-
|
| 67 |
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|
| 68 |
-
|
| 69 |
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| 70 |
-
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| 71 |
-
|
| 72 |
-
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| 73 |
-
|
| 74 |
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|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
-
|
| 79 |
-
-
|
| 80 |
-
-
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
0.
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
|
| 95 |
-
|
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6q38/6q38_input_conf_1.sdf
CHANGED
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RDKit 3D
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| 4 |
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|
| 8 |
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-
|
| 12 |
-
0.
|
| 13 |
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|
| 14 |
-
|
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-
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| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
0.
|
| 23 |
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|
| 24 |
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|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
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|
| 30 |
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-
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| 34 |
-
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-
|
| 37 |
-
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| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
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|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
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|
| 52 |
-
|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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|
| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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-6.
|
| 76 |
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-6.
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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0.
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| 84 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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| 107 |
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| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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| 123 |
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|
| 124 |
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|
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|
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|
| 143 |
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|
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|
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|
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|
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| 157 |
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|
| 158 |
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|
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| 163 |
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| 164 |
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|
| 165 |
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| 167 |
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| 168 |
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| 173 |
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| 175 |
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| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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-2.
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| 183 |
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|
| 184 |
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|
| 185 |
-
|
| 186 |
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|
| 187 |
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|
| 188 |
-
|
| 189 |
-
|
| 190 |
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|
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|
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| 196 |
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| 212 |
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| 216 |
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6q38/6q38_input_conf_2.sdf
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| 404 |
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| 410 |
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| 413 |
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| 415 |
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| 416 |
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|
| 432 |
100201 1 0
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| 434 |
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| 438 |
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| 439 |
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| 443 |
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| 444 |
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| 445 |
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6q38/6q38_input_conf_3.sdf
CHANGED
|
@@ -2,226 +2,226 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
220227 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
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| 10 |
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-
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| 13 |
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|
| 20 |
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| 21 |
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|
| 22 |
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| 24 |
-
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| 25 |
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| 27 |
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|
| 29 |
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| 33 |
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| 34 |
-
|
| 35 |
-
|
| 36 |
-
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| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
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|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
-4.
|
| 64 |
-
-4.
|
| 65 |
-
-
|
| 66 |
-
-
|
| 67 |
-
-
|
| 68 |
-
-
|
| 69 |
-
|
| 70 |
-
-
|
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-
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| 72 |
-
|
| 73 |
-
-
|
| 74 |
-
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| 75 |
-
-
|
| 76 |
-
|
| 77 |
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|
| 78 |
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| 79 |
-
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
0.
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
|
| 105 |
-
|
| 106 |
-
|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
|
| 119 |
-
|
| 120 |
-
|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
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|
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-
|
| 127 |
-
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| 128 |
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|
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-
|
| 132 |
-
|
| 133 |
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|
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-
|
| 135 |
-
|
| 136 |
-
|
| 137 |
-
|
| 138 |
-
|
| 139 |
-
|
| 140 |
-
8.
|
| 141 |
-
|
| 142 |
-
|
| 143 |
-
|
| 144 |
-
|
| 145 |
-
|
| 146 |
-
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|
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-
|
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-
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-
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-
-
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|
| 153 |
-
|
| 154 |
-
|
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-
|
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-
|
| 157 |
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|
| 158 |
-
|
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|
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-
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-
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-
-
|
| 163 |
-
-
|
| 164 |
-
-
|
| 165 |
-
|
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-
-
|
| 167 |
-
|
| 168 |
-
-
|
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|
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-
-
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| 173 |
-
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| 174 |
-
-
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-
-
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-
-
|
| 177 |
-
-
|
| 178 |
-
|
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-
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| 181 |
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| 182 |
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|
| 183 |
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| 184 |
-
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| 185 |
-
|
| 186 |
-
|
| 187 |
-
|
| 188 |
-
|
| 189 |
-
|
| 190 |
-
-0.
|
| 191 |
-
|
| 192 |
-
|
| 193 |
-
|
| 194 |
-
|
| 195 |
-
|
| 196 |
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| 197 |
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| 198 |
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|
| 199 |
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|
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-
|
| 201 |
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|
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|
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|
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| 208 |
-
|
| 209 |
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|
| 210 |
-
|
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|
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|
| 220 |
-
|
| 221 |
-
|
| 222 |
-
|
| 223 |
-
|
| 224 |
-
|
| 225 |
3 1 1 0
|
| 226 |
1 23 1 0
|
| 227 |
2 4 1 0
|
|
@@ -268,7 +268,7 @@
|
|
| 268 |
35 34 1 0
|
| 269 |
36 35 2 0
|
| 270 |
38 37 1 0
|
| 271 |
-
38 39 1
|
| 272 |
38119 1 0
|
| 273 |
41 40 1 0
|
| 274 |
42 43 1 0
|
|
@@ -352,7 +352,7 @@
|
|
| 352 |
1121 1 0
|
| 353 |
4122 1 0
|
| 354 |
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|
| 355 |
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6124 1
|
| 356 |
8125 1 0
|
| 357 |
10126 1 0
|
| 358 |
12127 1 0
|
|
@@ -374,7 +374,7 @@
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|
| 374 |
42143 1 0
|
| 375 |
42144 1 0
|
| 376 |
46145 1 0
|
| 377 |
-
47146 1
|
| 378 |
50147 1 0
|
| 379 |
50148 1 0
|
| 380 |
51149 1 0
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|
@@ -387,7 +387,7 @@
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|
| 387 |
56156 1 0
|
| 388 |
56157 1 0
|
| 389 |
57158 1 0
|
| 390 |
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58159 1
|
| 391 |
61160 1 0
|
| 392 |
61161 1 0
|
| 393 |
62162 1 0
|
|
@@ -410,7 +410,7 @@
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|
| 410 |
78179 1 0
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| 411 |
78180 1 0
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| 412 |
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|
| 413 |
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82182 1
|
| 414 |
85183 1 0
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| 415 |
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| 416 |
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|
@@ -419,7 +419,7 @@
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| 419 |
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| 420 |
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|
| 421 |
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|
| 422 |
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93191 1
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| 423 |
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| 424 |
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| 425 |
97194 1 0
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|
@@ -432,7 +432,7 @@
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|
| 432 |
100201 1 0
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| 433 |
100202 1 0
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6q38/6q38_input_conf_5.sdf
CHANGED
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| 2 |
RDKit 3D
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6q38/6q38_input_conf_7.sdf
CHANGED
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RDKit 3D
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6q38/6q38_input_conf_8.sdf
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7.
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-6.
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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6q4q/6q4q_input_conf_0.sdf
CHANGED
|
@@ -2,234 +2,234 @@
|
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| 2 |
RDKit 3D
|
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| 4 |
228237 0 0 0 0 0 0 0 0999 V2000
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|
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|
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-9.
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|
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|
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-
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7.
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4.
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7.
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5.
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6.
|
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-
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|
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|
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0.
|
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4.
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|
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3.
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6.
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|
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8.
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3.
|
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2.
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5.
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1.
|
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|
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0.
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-
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-
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-4.
|
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|
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|
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|
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|
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6q4q/6q4q_input_conf_2.sdf
CHANGED
|
@@ -2,234 +2,234 @@
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| 2 |
RDKit 3D
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| 4 |
228237 0 0 0 0 0 0 0 0999 V2000
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-
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-
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-
|
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-6.
|
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-7.
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|
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|
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-8.
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-8.
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-9.
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1.
|
| 90 |
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0.
|
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-0.
|
| 93 |
-
-
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1.
|
| 97 |
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1.
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8.
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-9.
|
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0.
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11.
|
| 138 |
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8.
|
| 146 |
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6.
|
| 158 |
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3.
|
| 164 |
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1.
|
| 166 |
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-0.
|
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0.
|
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|
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|
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-
|
| 189 |
-
-
|
| 190 |
-
-
|
| 191 |
-
-
|
| 192 |
-
-8.
|
| 193 |
-
-10.
|
| 194 |
-
-
|
| 195 |
-
-12.
|
| 196 |
-
-
|
| 197 |
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|
| 198 |
-
-6.
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| 199 |
-
-
|
| 200 |
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-8.
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| 201 |
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-5.
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| 202 |
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-6.
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| 203 |
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-8.
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| 204 |
-
-
|
| 205 |
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-10.
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| 206 |
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| 207 |
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| 208 |
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| 209 |
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| 210 |
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|
| 211 |
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-1.
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| 212 |
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| 213 |
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|
| 214 |
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6.
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| 215 |
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| 216 |
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| 217 |
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| 218 |
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| 219 |
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| 220 |
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-4.
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| 221 |
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| 222 |
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| 223 |
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| 224 |
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| 225 |
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-3.
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 232 |
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| 233 |
1 2 1 0
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| 234 |
125 1 1 0
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| 235 |
2 3 1 0
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6q4q/6q4q_input_conf_3.sdf
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| 6 |
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|
| 7 |
-
7.
|
| 8 |
-
|
| 9 |
-
9.
|
| 10 |
-
|
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-
10.
|
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-
11.
|
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-
12.
|
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-
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-
|
| 16 |
-
|
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-
7.
|
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-
|
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-
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-
8.
|
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-
|
| 22 |
-
|
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-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
3.
|
| 27 |
-
3.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
6.
|
| 31 |
-
|
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-
7.
|
| 33 |
-
|
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-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
1.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
-1.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
|
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-
-
|
| 48 |
-
-
|
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-
-
|
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-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-5.
|
| 54 |
-
-5.
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-6.
|
| 59 |
-
-6.
|
| 60 |
-
-
|
| 61 |
-
-6.
|
| 62 |
-
-6.
|
| 63 |
-
-6.
|
| 64 |
-
-
|
| 65 |
-
-9.
|
| 66 |
-
-10.
|
| 67 |
-
|
| 68 |
-
-11.
|
| 69 |
-
-11.
|
| 70 |
-
-9.
|
| 71 |
-
-
|
| 72 |
-
-10.
|
| 73 |
-
-11.
|
| 74 |
-
-7.
|
| 75 |
-
-7.
|
| 76 |
-
-6.
|
| 77 |
-
-5.
|
| 78 |
-
-8.
|
| 79 |
-
-9.
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
8.
|
| 86 |
-
4.
|
| 87 |
-
7.
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
6.
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
-
-0.
|
| 94 |
-
0.
|
| 95 |
-
3.
|
| 96 |
-
1.
|
| 97 |
-
1.
|
| 98 |
-
2.
|
| 99 |
-
|
| 100 |
-
7.
|
| 101 |
-
10.
|
| 102 |
-
|
| 103 |
-
3.
|
| 104 |
-
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
9.
|
| 108 |
-
11.
|
| 109 |
-
11.
|
| 110 |
-
|
| 111 |
-
4.
|
| 112 |
-
-
|
| 113 |
-
-
|
| 114 |
-
-
|
| 115 |
-
-7.
|
| 116 |
-
-9.
|
| 117 |
-
-
|
| 118 |
-
-
|
| 119 |
-
-2.
|
| 120 |
-
-
|
| 121 |
-
-
|
| 122 |
-
-
|
| 123 |
-
-6.
|
| 124 |
-
-6.
|
| 125 |
-
-
|
| 126 |
-
-8.
|
| 127 |
-
-
|
| 128 |
-
|
| 129 |
-
|
| 130 |
-
|
| 131 |
-
|
| 132 |
-
|
| 133 |
-
10.
|
| 134 |
-
|
| 135 |
-
|
| 136 |
-
|
| 137 |
-
10.
|
| 138 |
-
10.
|
| 139 |
-
|
| 140 |
-
|
| 141 |
-
|
| 142 |
-
|
| 143 |
-
|
| 144 |
-
|
| 145 |
-
|
| 146 |
-
|
| 147 |
-
|
| 148 |
-
|
| 149 |
-
|
| 150 |
-
|
| 151 |
-
|
| 152 |
-
9.
|
| 153 |
-
|
| 154 |
-
|
| 155 |
-
|
| 156 |
-
|
| 157 |
-
4.
|
| 158 |
-
6.
|
| 159 |
-
|
| 160 |
-
|
| 161 |
-
|
| 162 |
-
|
| 163 |
-
|
| 164 |
-
1.
|
| 165 |
-
1.
|
| 166 |
-
-
|
| 167 |
-
-
|
| 168 |
-
|
| 169 |
-
-0.
|
| 170 |
-
0.
|
| 171 |
-
-
|
| 172 |
-
-
|
| 173 |
-
-
|
| 174 |
-
-
|
| 175 |
-
-3.
|
| 176 |
-
-
|
| 177 |
-
-3.
|
| 178 |
-
-
|
| 179 |
-
-
|
| 180 |
-
-
|
| 181 |
-
-
|
| 182 |
-
-
|
| 183 |
-
-
|
| 184 |
-
-7.
|
| 185 |
-
-6.
|
| 186 |
-
-
|
| 187 |
-
-5.
|
| 188 |
-
-
|
| 189 |
-
-
|
| 190 |
-
-
|
| 191 |
-
-
|
| 192 |
-
|
| 193 |
-
-12.
|
| 194 |
-
-8.
|
| 195 |
-
-
|
| 196 |
-
-10.
|
| 197 |
-
-12.
|
| 198 |
-
-
|
| 199 |
-
-7.
|
| 200 |
-
-5.
|
| 201 |
-
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|
| 202 |
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|
| 203 |
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-11.
|
| 204 |
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|
| 205 |
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|
| 206 |
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|
| 207 |
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|
| 208 |
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|
| 209 |
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5.
|
| 210 |
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|
| 211 |
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-
|
| 212 |
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0.
|
| 213 |
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2.
|
| 214 |
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|
| 215 |
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2.
|
| 216 |
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| 217 |
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| 218 |
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11.
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| 219 |
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|
| 220 |
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|
| 221 |
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| 222 |
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|
| 223 |
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|
| 224 |
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|
| 225 |
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|
| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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6q4q/6q4q_input_conf_4.sdf
CHANGED
|
@@ -2,234 +2,234 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
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| 4 |
228237 0 0 0 0 0 0 0 0999 V2000
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7.
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5.
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7.
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6.
|
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2.
|
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-
1.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
-1.
|
| 42 |
-
-3.
|
| 43 |
-
-
|
| 44 |
-
-1.
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
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| 48 |
-
-
|
| 49 |
-
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-
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-
-3.
|
| 52 |
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-4.
|
| 53 |
-
-
|
| 54 |
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|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
-6.
|
| 58 |
-
-6.
|
| 59 |
-
-6.
|
| 60 |
-
-5.
|
| 61 |
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-
|
| 62 |
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-6.
|
| 63 |
-
-
|
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-
-
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-
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-
-
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-
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-
|
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-
-9.
|
| 72 |
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|
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| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
|
| 79 |
-
-9.
|
| 80 |
-
-8.
|
| 81 |
-
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| 82 |
-
-
|
| 83 |
-
|
| 84 |
-
-
|
| 85 |
-
8.
|
| 86 |
-
|
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-
8.
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
-
|
| 94 |
-
0.
|
| 95 |
-
3.
|
| 96 |
-
|
| 97 |
-
|
| 98 |
-
|
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| 101 |
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-
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-
-
|
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-
-6.
|
| 107 |
-
|
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-
|
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-
|
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-
8.
|
| 111 |
-
4.
|
| 112 |
-
-3.
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1.
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0.
|
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-
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-2.
|
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-
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|
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10.
|
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10.
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-
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7.
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8.
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10.
|
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7.
|
| 144 |
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7.
|
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8.
|
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10.
|
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10.
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10.
|
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-
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4.
|
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5.
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3.
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| 160 |
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|
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|
| 163 |
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| 164 |
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2.
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| 165 |
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1.
|
| 166 |
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|
| 167 |
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-
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| 168 |
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|
| 169 |
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-0.
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| 170 |
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| 171 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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-
|
| 177 |
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|
| 178 |
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| 179 |
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| 180 |
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-4.
|
| 181 |
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| 182 |
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-5.
|
| 183 |
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| 184 |
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| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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-6.
|
| 189 |
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-
|
| 190 |
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|
| 191 |
-
-
|
| 192 |
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-8.
|
| 193 |
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| 194 |
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| 195 |
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| 196 |
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6q4q/6q4q_input_conf_6.sdf
CHANGED
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RDKit 3D
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| 4 |
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0.
|
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6q4q/6q4q_input_conf_7.sdf
CHANGED
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@@ -2,234 +2,234 @@
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 5 |
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|
| 6 |
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7.
|
| 7 |
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8.
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| 8 |
-
|
| 9 |
-
8.
|
| 10 |
-
|
| 11 |
-
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| 12 |
-
|
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-
7.
|
| 18 |
-
6.
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
9.
|
| 22 |
-
|
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-
10.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
3.
|
| 27 |
-
3.
|
| 28 |
-
|
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-
6.
|
| 30 |
-
6.
|
| 31 |
-
7.
|
| 32 |
-
8.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
2.
|
| 37 |
-
1.
|
| 38 |
-
0.
|
| 39 |
-
1.
|
| 40 |
-
-0.
|
| 41 |
-
-1.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-2.
|
| 48 |
-
-
|
| 49 |
-
-2.
|
| 50 |
-
-
|
| 51 |
-
-3.
|
| 52 |
-
-
|
| 53 |
-
-5.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-6.
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-5.
|
| 61 |
-
-6.
|
| 62 |
-
-6.
|
| 63 |
-
-5.
|
| 64 |
-
-
|
| 65 |
-
-
|
| 66 |
-
-9.
|
| 67 |
-
-9.
|
| 68 |
-
-10.
|
| 69 |
-
-10.
|
| 70 |
-
-9.
|
| 71 |
-
-11.
|
| 72 |
-
-10.
|
| 73 |
-
-11.
|
| 74 |
-
-6.
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-
|
| 80 |
-
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
|
| 84 |
-
-
|
| 85 |
-
|
| 86 |
-
4.
|
| 87 |
-
8.
|
| 88 |
-
5.
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
0.
|
| 92 |
-
-0.
|
| 93 |
-
-
|
| 94 |
-
0.
|
| 95 |
-
|
| 96 |
-
1.
|
| 97 |
-
1.
|
| 98 |
-
2.
|
| 99 |
-
|
| 100 |
-
7.
|
| 101 |
-
11.
|
| 102 |
-
|
| 103 |
-
3.
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
9.
|
| 108 |
-
|
| 109 |
-
11.
|
| 110 |
-
8.
|
| 111 |
-
|
| 112 |
-
-3.
|
| 113 |
-
-
|
| 114 |
-
-6.
|
| 115 |
-
-8.
|
| 116 |
-
-
|
| 117 |
-
-
|
| 118 |
-
-
|
| 119 |
-
-
|
| 120 |
-
-
|
| 121 |
-
-4.
|
| 122 |
-
-5.
|
| 123 |
-
-
|
| 124 |
-
-7.
|
| 125 |
-
-7.
|
| 126 |
-
-
|
| 127 |
-
-
|
| 128 |
-
0.
|
| 129 |
-
|
| 130 |
-
|
| 131 |
-
6.
|
| 132 |
-
|
| 133 |
-
|
| 134 |
-
|
| 135 |
-
|
| 136 |
-
9.
|
| 137 |
-
|
| 138 |
-
|
| 139 |
-
|
| 140 |
-
|
| 141 |
-
13.
|
| 142 |
-
13.
|
| 143 |
-
|
| 144 |
-
|
| 145 |
-
|
| 146 |
-
|
| 147 |
-
|
| 148 |
-
9.
|
| 149 |
-
|
| 150 |
-
10.
|
| 151 |
-
|
| 152 |
-
|
| 153 |
-
|
| 154 |
-
|
| 155 |
-
|
| 156 |
-
|
| 157 |
-
|
| 158 |
-
6.
|
| 159 |
-
|
| 160 |
-
8.
|
| 161 |
-
|
| 162 |
-
|
| 163 |
-
2.
|
| 164 |
-
0.
|
| 165 |
-
1.
|
| 166 |
-
-
|
| 167 |
-
-
|
| 168 |
-
-0.
|
| 169 |
-
-
|
| 170 |
-
-
|
| 171 |
-
-1.
|
| 172 |
-
-
|
| 173 |
-
-2.
|
| 174 |
-
-
|
| 175 |
-
-3.
|
| 176 |
-
-
|
| 177 |
-
-
|
| 178 |
-
-5.
|
| 179 |
-
-
|
| 180 |
-
-
|
| 181 |
-
-
|
| 182 |
-
-
|
| 183 |
-
-
|
| 184 |
-
-
|
| 185 |
-
-
|
| 186 |
-
-
|
| 187 |
-
-
|
| 188 |
-
-
|
| 189 |
-
-7.
|
| 190 |
-
-
|
| 191 |
-
-
|
| 192 |
-
-8.
|
| 193 |
-
-
|
| 194 |
-
-
|
| 195 |
-
-
|
| 196 |
-
-10.
|
| 197 |
-
-12.
|
| 198 |
-
-
|
| 199 |
-
-7.
|
| 200 |
-
-
|
| 201 |
-
-
|
| 202 |
-
-
|
| 203 |
-
|
| 204 |
-
|
| 205 |
-
|
| 206 |
-
8.
|
| 207 |
-
|
| 208 |
-
|
| 209 |
-
5.
|
| 210 |
-
|
| 211 |
-
-1.
|
| 212 |
-
0.
|
| 213 |
-
2.
|
| 214 |
-
|
| 215 |
-
3.
|
| 216 |
-
9.
|
| 217 |
-
|
| 218 |
-
12.
|
| 219 |
-
|
| 220 |
-
-
|
| 221 |
-
-
|
| 222 |
-
-9.
|
| 223 |
-
-8.
|
| 224 |
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-
|
| 225 |
-
-1.
|
| 226 |
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-
|
| 227 |
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|
| 228 |
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-
|
| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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6q4q/6q4q_input_conf_9.sdf
CHANGED
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@@ -2,234 +2,234 @@
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| 2 |
RDKit 3D
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| 4 |
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7.
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|
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1.
|
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0.
|
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1.
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-0.
|
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|
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-7.
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|
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6.
|
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-
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-0.
|
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0.
|
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1.
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8.
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3.
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4.
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7.
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8.
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7.
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| 34 |
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| 42 |
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CHANGED
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| 23 |
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6qfe/6qfe_input_conf_2.sdf
CHANGED
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| 3 |
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| 4 |
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| 10 |
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|
| 11 |
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-
|
| 12 |
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| 13 |
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|
| 14 |
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-
|
| 15 |
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|
| 16 |
-
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| 17 |
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-
|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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1.
|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
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-
|
| 31 |
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-
|
| 32 |
-
-
|
| 33 |
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-
|
| 34 |
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|
| 35 |
-
|
| 36 |
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|
| 37 |
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6.
|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
-
-
|
| 42 |
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-
|
| 43 |
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|
| 44 |
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|
| 45 |
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-4.
|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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| 55 |
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| 56 |
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| 57 |
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6qfe/6qfe_input_conf_3.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
53 56 0 0 0 0 0 0 0 0999 V2000
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| 6 |
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| 7 |
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5.
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| 8 |
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|
| 9 |
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6.
|
| 10 |
-
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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-
|
| 15 |
-
-
|
| 16 |
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-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
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-
|
| 20 |
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|
| 21 |
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-0.
|
| 22 |
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0.
|
| 23 |
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|
| 24 |
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|
| 25 |
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4.
|
| 26 |
-
2.
|
| 27 |
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6.
|
| 28 |
-
8.
|
| 29 |
-
7.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
4.
|
| 36 |
-
8.
|
| 37 |
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5.
|
| 38 |
-
-1.
|
| 39 |
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-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
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-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
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|
| 46 |
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-
|
| 47 |
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-2.
|
| 48 |
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-0.
|
| 49 |
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0.
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| 50 |
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| 51 |
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1.
|
| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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6qfe/6qfe_input_conf_4.sdf
CHANGED
|
@@ -2,59 +2,59 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
-
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|
| 13 |
-
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|
| 14 |
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|
| 15 |
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|
| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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| 23 |
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|
| 24 |
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3.
|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
-
|
| 29 |
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|
| 30 |
-
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|
| 31 |
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-
|
| 32 |
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|
| 33 |
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-
|
| 34 |
-
-
|
| 35 |
-
5.
|
| 36 |
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|
| 37 |
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|
| 38 |
-
-1.
|
| 39 |
-
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|
| 40 |
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|
| 41 |
-
-
|
| 42 |
-
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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|
| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 41 |
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6qfe/6qfe_input_conf_6.sdf
CHANGED
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 30 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
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| 38 |
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| 42 |
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6qfe/6qfe_input_conf_7.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 11 |
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| 12 |
-
-
|
| 13 |
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|
| 14 |
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|
| 15 |
-
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|
| 16 |
-
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|
| 17 |
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-
|
| 18 |
-
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|
| 19 |
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-
|
| 20 |
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|
| 21 |
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|
| 22 |
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0.
|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
-
|
| 27 |
-
|
| 28 |
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|
| 29 |
-
5.
|
| 30 |
-
-
|
| 31 |
-
-3.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
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|
| 35 |
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|
| 36 |
-
|
| 37 |
-
|
| 38 |
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-
|
| 39 |
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|
| 40 |
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|
| 41 |
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-
|
| 42 |
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| 43 |
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-
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| 44 |
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| 45 |
-
-
|
| 46 |
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-
|
| 47 |
-
-
|
| 48 |
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|
| 49 |
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|
| 50 |
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2.
|
| 51 |
-
2.
|
| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 17 |
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| 18 |
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| 22 |
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6qge/6qge_input_conf_0.sdf
CHANGED
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| 4 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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|
| 20 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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-
|
| 29 |
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-
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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-3.
|
| 37 |
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-
|
| 38 |
-
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| 39 |
-
0.
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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6qge/6qge_input_conf_1.sdf
CHANGED
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@@ -2,71 +2,71 @@
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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8.
|
| 11 |
-
9.
|
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|
| 13 |
-
-7.
|
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-6.
|
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-
-6.
|
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-
-7.
|
| 17 |
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-8.
|
| 18 |
-
-8.
|
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-5.
|
| 20 |
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-4.
|
| 21 |
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|
| 22 |
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|
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|
| 24 |
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|
| 25 |
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|
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|
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-
-9.
|
| 28 |
-
-4.
|
| 29 |
-
-3.
|
| 30 |
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-3.
|
| 31 |
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4.
|
| 32 |
-
|
| 33 |
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6.
|
| 34 |
-
-
|
| 35 |
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-
|
| 36 |
-
-
|
| 37 |
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-1.
|
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|
| 39 |
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0.
|
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-
6.
|
| 41 |
-
|
| 42 |
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7.
|
| 43 |
-
10.
|
| 44 |
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|
| 45 |
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|
| 46 |
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| 47 |
-
|
| 48 |
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| 49 |
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| 50 |
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8.
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| 51 |
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|
| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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6qge/6qge_input_conf_3.sdf
CHANGED
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| 10 |
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|
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6qge/6qge_input_conf_4.sdf
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6qge/6qge_input_conf_5.sdf
CHANGED
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|
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|
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|
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|
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|
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| 34 |
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|
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| 41 |
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| 35 |
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| 41 |
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| 43 |
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| 29 |
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| 30 |
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| 31 |
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6qge/6qge_input_conf_8.sdf
CHANGED
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| 2 |
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| 4 |
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| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-2.
|
| 23 |
-
-1.
|
| 24 |
-
-
|
| 25 |
-
|
| 26 |
-
5.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
-0.
|
| 35 |
-
-
|
| 36 |
-
-1.
|
| 37 |
-
-1.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
6.
|
| 41 |
-
9.
|
| 42 |
-
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|
| 43 |
-
|
| 44 |
-
-
|
| 45 |
-
-0.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
3.
|
| 49 |
-
3.
|
| 50 |
-
|
| 51 |
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|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
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-
|
| 55 |
-
|
| 56 |
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|
| 57 |
-
-1.
|
| 58 |
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-
|
| 59 |
-
-2.
|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 68 |
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6qge/6qge_input_conf_9.sdf
CHANGED
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RDKit 3D
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|
| 10 |
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|
| 11 |
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9.
|
| 12 |
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|
| 13 |
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-
|
| 14 |
-
-
|
| 15 |
-
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|
| 16 |
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-
|
| 17 |
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|
| 18 |
-
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|
| 19 |
-
-5.
|
| 20 |
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|
| 21 |
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|
| 22 |
-
-2.
|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
-
5.
|
| 27 |
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|
| 28 |
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-
|
| 29 |
-
-3.
|
| 30 |
-
-3.
|
| 31 |
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4.
|
| 32 |
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4.
|
| 33 |
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5.
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
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|
| 39 |
-
|
| 40 |
-
6.
|
| 41 |
-
9.
|
| 42 |
-
|
| 43 |
-
10.
|
| 44 |
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-
|
| 45 |
-
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|
| 46 |
-
|
| 47 |
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|
| 48 |
-
2.
|
| 49 |
-
2.
|
| 50 |
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| 51 |
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9.
|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 60 |
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