1{ 2 s_m_m2io_version 3 ::: 4 2.0.0 5} 6 7f_m_ct { 8 s_m_title 9 s_m_entry_id 10 s_m_entry_name 11 i_sd_NSC 12 s_sd_CAS\_RN 13 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 14 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 15 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 16 b_sd_chiral_flag 17 i_sd_version 18 i_m_ct_enhanced_stereo_status 19 s_m_Source_Path 20 s_m_Source_File 21 i_m_Source_File_Index 22 s_m_subgroup_title 23 s_m_subgroupid 24 b_m_subgroup_collapsed 25 i_m_ct_format 26 ::: 27 48 28 1 29 NCI_aids_few.1 30 48 31 15716-70-8 32 "2.00E-04 M = 2.46E-05 3" 33 "2.00E-04 M > 2.00E-04 3" 34 CI 35 0 36 0 37 0 38 /Users/lorton/Desktop 39 NCI_aids_few.sdf 40 1 41 NCI_aids_few 42 NCI_aids_few 43 0 44 2 45 m_atom[19] { 46 # First column is atom index # 47 i_m_mmod_type 48 r_m_x_coord 49 r_m_y_coord 50 r_m_z_coord 51 i_m_residue_number 52 i_m_color 53 i_m_atomic_number 54 i_m_formal_charge 55 s_m_color_rgb 56 i_m_minimize_atom_index 57 ::: 58 1 5 1.397061 -2.611162 -1.314020 900 2 6 0 A0A0A0 1 59 2 6 0.617928 -3.334828 -0.196596 900 2 6 0 A0A0A0 2 60 3 2 2.732411 -2.034793 -0.841139 900 2 6 0 A0A0A0 3 61 4 20 2.839828 -0.686768 -0.673014 900 70 8 1 FF2F2F 4 62 5 5 3.944737 -2.883585 -0.484556 900 2 6 0 A0A0A0 5 63 6 85 3.741314 -0.025539 0.237863 900 4 29 0 1E1EE1 6 64 7 2 4.968398 -2.161871 0.387270 900 2 6 0 A0A0A0 7 65 8 20 2.794694 0.657596 1.112194 900 70 8 1 FF2F2F 8 66 9 20 4.695954 0.864963 -0.371680 900 70 8 1 FF2F2F 9 67 10 20 4.624730 -0.950167 0.948767 900 70 8 1 FF2F2F 10 68 11 5 6.368986 -2.710753 0.670636 900 2 6 0 A0A0A0 11 69 12 2 2.701594 2.011042 1.258879 900 2 6 0 A0A0A0 12 70 13 2 4.991026 2.116804 0.111189 900 2 6 0 A0A0A0 13 71 14 6 6.354735 -4.065574 1.405169 900 2 6 0 A0A0A0 14 72 15 5 1.361960 2.605791 1.694724 900 2 6 0 A0A0A0 15 73 16 5 3.932152 2.848878 0.932186 900 2 6 0 A0A0A0 16 74 17 5 6.379352 2.690720 -0.184727 900 2 6 0 A0A0A0 17 75 18 6 0.644094 3.380844 0.570671 900 2 6 0 A0A0A0 18 76 19 6 6.344370 4.108667 -0.787523 900 2 6 0 A0A0A0 19 77 ::: 78 } 79 m_bond[20] { 80 # First column is bond index # 81 i_m_from 82 i_m_to 83 i_m_order 84 ::: 85 1 1 2 1 86 2 1 3 1 87 3 3 4 2 88 4 3 5 1 89 5 4 6 1 90 6 5 7 1 91 7 6 8 1 92 8 6 9 1 93 9 6 10 1 94 10 7 11 1 95 11 7 10 2 96 12 8 12 2 97 13 9 13 2 98 14 11 14 1 99 15 12 15 1 100 16 12 16 1 101 17 13 17 1 102 18 13 16 1 103 19 15 18 1 104 20 17 19 1 105 ::: 106 } 107} 108 109f_m_ct { 110 s_m_title 111 s_m_entry_id 112 s_m_entry_name 113 i_sd_NSC 114 s_sd_CAS\_RN 115 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 116 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 117 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 118 b_sd_chiral_flag 119 i_sd_version 120 i_m_ct_enhanced_stereo_status 121 s_m_Source_Path 122 s_m_Source_File 123 i_m_Source_File_Index 124 s_m_subgroup_title 125 s_m_subgroupid 126 b_m_subgroup_collapsed 127 i_m_ct_format 128 ::: 129 78 130 2 131 NCI_aids_few.2 132 78 133 6290-84-2 134 "2.00E-04 M = 9.80E-05 3" 135 "2.00E-04 M > 2.00E-04 3" 136 CI 137 0 138 0 139 0 140 /Users/lorton/Desktop 141 NCI_aids_few.sdf 142 2 143 NCI_aids_few 144 NCI_aids_few 145 0 146 2 147 m_atom[39] { 148 # First column is atom index # 149 i_m_mmod_type 150 r_m_x_coord 151 r_m_y_coord 152 r_m_z_coord 153 i_m_residue_number 154 i_m_color 155 i_m_atomic_number 156 i_m_formal_charge 157 s_m_color_rgb 158 i_m_minimize_atom_index 159 ::: 160 1 7 8.438812 2.295776 1.023555 900 2 6 0 A0A0A0 1 161 2 7 8.854817 3.582115 1.014101 900 2 6 0 A0A0A0 2 162 3 2 7.067459 1.909279 0.723229 900 2 6 0 A0A0A0 3 163 4 2 10.243648 4.050441 1.197560 900 2 6 0 A0A0A0 4 164 5 20 6.808487 0.565331 0.434943 900 70 8 1 FF2F2F 5 165 6 5 5.897035 2.850468 0.385108 900 2 6 0 A0A0A0 6 166 7 7 10.519261 5.394152 0.917029 900 2 6 0 A0A0A0 7 167 8 7 11.294661 3.203504 1.584760 900 2 6 0 A0A0A0 8 168 9 85 6.103043 0.082552 -0.755210 900 4 29 0 1E1EE1 9 169 10 2 4.945470 2.267687 -0.674382 900 2 6 0 A0A0A0 10 170 11 7 11.818159 5.884021 1.008657 900 2 6 0 A0A0A0 11 171 12 7 12.595325 3.696163 1.673535 900 2 6 0 A0A0A0 12 172 13 20 7.094234 -0.740106 -1.356986 900 70 8 1 FF2F2F 13 173 14 20 5.383042 1.208872 -1.422489 900 70 8 1 FF2F2F 14 174 15 20 4.888064 -0.709142 -0.350326 900 70 8 1 FF2F2F 15 175 16 2 3.533652 2.628973 -0.808481 900 2 6 0 A0A0A0 16 176 17 7 12.850973 5.031939 1.382434 900 2 6 0 A0A0A0 17 177 18 2 7.195747 -2.066445 -1.046078 900 2 6 0 A0A0A0 18 178 19 2 4.643676 -2.009047 -0.778514 900 2 6 0 A0A0A0 19 179 20 7 2.588310 2.037064 0.040140 900 2 6 0 A0A0A0 20 180 21 7 3.135066 3.516710 -1.812168 900 2 6 0 A0A0A0 21 181 22 5 5.899853 -2.881932 -0.874003 900 2 6 0 A0A0A0 22 182 23 2 8.539514 -2.571386 -0.769829 900 2 6 0 A0A0A0 23 183 24 7 3.330718 -2.316366 -1.328243 900 2 6 0 A0A0A0 24 184 25 7 1.240863 2.335202 -0.124708 900 2 6 0 A0A0A0 25 185 26 7 1.783895 3.809245 -1.966759 900 2 6 0 A0A0A0 26 186 27 7 9.291517 -3.137439 -1.804954 900 2 6 0 A0A0A0 27 187 28 7 9.086884 -2.426145 0.512730 900 2 6 0 A0A0A0 28 188 29 7 2.412619 -3.105592 -0.733515 900 2 6 0 A0A0A0 29 189 30 7 0.845706 3.216957 -1.126603 900 2 6 0 A0A0A0 30 190 31 7 10.590264 -3.566845 -1.551202 900 2 6 0 A0A0A0 31 191 32 7 10.388761 -2.853858 0.753110 900 2 6 0 A0A0A0 32 192 33 2 2.529688 -3.828901 0.537578 900 2 6 0 A0A0A0 33 193 34 7 11.133034 -3.415798 -0.279203 900 2 6 0 A0A0A0 34 194 35 7 1.625190 -3.530854 1.558911 900 2 6 0 A0A0A0 35 195 36 7 3.472455 -4.847185 0.706087 900 2 6 0 A0A0A0 36 196 37 7 1.681294 -4.229994 2.760140 900 2 6 0 A0A0A0 37 197 38 7 3.527217 -5.545717 1.909970 900 2 6 0 A0A0A0 38 198 39 7 2.633964 -5.231022 2.930448 900 2 6 0 A0A0A0 39 199 ::: 200 } 201 m_bond[44] { 202 # First column is bond index # 203 i_m_from 204 i_m_to 205 i_m_order 206 ::: 207 1 1 2 2 208 2 1 3 1 209 3 2 4 1 210 4 3 5 2 211 5 3 6 1 212 6 4 7 2 213 7 4 8 1 214 8 5 9 1 215 9 6 10 1 216 10 7 11 1 217 11 8 12 2 218 12 9 13 1 219 13 9 14 1 220 14 9 15 1 221 15 10 16 1 222 16 10 14 2 223 17 11 17 2 224 18 12 17 1 225 19 13 18 2 226 20 15 19 2 227 21 16 20 2 228 22 16 21 1 229 23 18 22 1 230 24 18 23 1 231 25 19 24 1 232 26 19 22 1 233 27 20 25 1 234 28 21 26 2 235 29 23 27 2 236 30 23 28 1 237 31 24 29 2 238 32 25 30 2 239 33 26 30 1 240 34 27 31 1 241 35 28 32 2 242 36 29 33 1 243 37 31 34 2 244 38 32 34 1 245 39 33 35 2 246 40 33 36 1 247 41 35 37 1 248 42 36 38 2 249 43 37 39 2 250 44 38 39 1 251 ::: 252 } 253} 254 255f_m_ct { 256 s_m_title 257 s_m_entry_id 258 s_m_entry_name 259 i_sd_NSC 260 s_sd_CAS\_RN 261 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 262 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 263 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 264 b_sd_chiral_flag 265 i_sd_version 266 i_m_ct_enhanced_stereo_status 267 s_m_Source_Path 268 s_m_Source_File 269 i_m_Source_File_Index 270 s_m_subgroup_title 271 s_m_subgroupid 272 b_m_subgroup_collapsed 273 i_m_ct_format 274 ::: 275 128 276 3 277 NCI_aids_few.3 278 128 279 5395-10-8 280 "2.00E-04 M = 4.60E-05 4" 281 "2.00E-04 M > 2.00E-04 4" 282 CI 283 0 284 0 285 0 286 /Users/lorton/Desktop 287 NCI_aids_few.sdf 288 3 289 NCI_aids_few 290 NCI_aids_few 291 0 292 2 293 m_atom[21] { 294 # First column is atom index # 295 i_m_mmod_type 296 r_m_x_coord 297 r_m_y_coord 298 r_m_z_coord 299 i_m_residue_number 300 i_m_color 301 i_m_atomic_number 302 s_m_color_rgb 303 i_m_minimize_atom_index 304 ::: 305 1 2 2.401204 2.227648 0.980465 900 2 6 A0A0A0 1 306 2 6 2.446433 3.692529 1.435576 900 2 6 A0A0A0 2 307 3 15 1.340054 1.646428 1.218008 900 70 8 FF2F2F 3 308 4 25 3.501558 1.622630 0.408346 900 43 7 5757FF 4 309 5 2 3.523531 0.209118 0.205345 900 2 6 A0A0A0 5 310 6 2 4.668672 2.370417 0.093538 900 2 6 A0A0A0 6 311 7 2 4.650865 -0.538500 0.607465 900 2 6 A0A0A0 7 312 8 7 2.437582 -0.457706 -0.379569 900 2 6 A0A0A0 8 313 9 2 5.924153 1.902412 0.515989 900 2 6 A0A0A0 9 314 10 7 4.615796 3.560555 -0.655848 900 2 6 A0A0A0 10 315 11 2 4.649089 -1.967591 0.480910 900 2 6 A0A0A0 11 316 12 49 6.090090 0.305152 1.250499 900 13 16 E1E11E 12 317 13 7 2.415298 -1.838181 -0.517777 900 2 6 A0A0A0 13 318 14 7 7.071541 2.668044 0.302659 900 2 6 A0A0A0 14 319 15 7 5.767828 4.313128 -0.885156 900 2 6 A0A0A0 15 320 16 2 3.508206 -2.616280 -0.086884 900 2 6 A0A0A0 16 321 17 7 5.746345 -2.785253 0.881633 900 2 6 A0A0A0 17 322 18 7 6.993653 3.876346 -0.387450 900 2 6 A0A0A0 18 323 19 7 3.493960 -4.028062 -0.218521 900 2 6 A0A0A0 19 324 20 7 5.705642 -4.168655 0.732335 900 2 6 A0A0A0 20 325 21 7 4.586610 -4.786312 0.189251 900 2 6 A0A0A0 21 326 ::: 327 } 328 m_bond[24] { 329 # First column is bond index # 330 i_m_from 331 i_m_to 332 i_m_order 333 ::: 334 1 1 2 1 335 2 1 3 2 336 3 1 4 1 337 4 4 5 1 338 5 4 6 1 339 6 5 7 2 340 7 5 8 1 341 8 6 9 2 342 9 6 10 1 343 10 7 11 1 344 11 7 12 1 345 12 8 13 2 346 13 9 14 1 347 14 9 12 1 348 15 10 15 2 349 16 11 16 2 350 17 11 17 1 351 18 13 16 1 352 19 14 18 2 353 20 15 18 1 354 21 16 19 1 355 22 17 20 2 356 23 19 21 2 357 24 20 21 1 358 ::: 359 } 360} 361 362f_m_ct { 363 s_m_title 364 s_m_entry_id 365 s_m_entry_name 366 i_sd_NSC 367 s_sd_CAS\_RN 368 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 369 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 370 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 371 b_sd_chiral_flag 372 i_sd_version 373 i_m_ct_enhanced_stereo_status 374 s_m_Source_Path 375 s_m_Source_File 376 i_m_Source_File_Index 377 s_m_subgroup_title 378 s_m_subgroupid 379 b_m_subgroup_collapsed 380 i_m_ct_format 381 ::: 382 163 383 4 384 NCI_aids_few.4 385 163 386 81-11-8 387 "6.75E-04 M > 6.75E-04 2" 388 "6.75E-04 M > 6.75E-04 2" 389 CI 390 0 391 0 392 0 393 /Users/lorton/Desktop 394 NCI_aids_few.sdf 395 4 396 NCI_aids_few 397 NCI_aids_few 398 0 399 2 400 m_atom[24] { 401 # First column is atom index # 402 i_m_mmod_type 403 r_m_x_coord 404 r_m_y_coord 405 r_m_z_coord 406 i_m_residue_number 407 i_m_color 408 i_m_atomic_number 409 s_m_color_rgb 410 i_m_minimize_atom_index 411 ::: 412 1 113 9.054949 1.932905 0.028594 900 13 16 E1E11E 1 413 2 15 9.344910 2.385341 -1.332801 900 70 8 FF2F2F 2 414 3 15 7.937164 2.463509 0.813306 900 70 8 FF2F2F 3 415 4 17 10.407490 2.134798 0.941842 900 70 8 FF2F2F 4 416 5 2 8.983908 0.129559 0.012728 900 2 6 A0A0A0 5 417 6 2 7.763414 -0.576131 -0.041570 900 2 6 A0A0A0 6 418 7 7 10.192798 -0.581024 0.030811 900 2 6 A0A0A0 7 419 8 7 6.466085 0.123317 -0.121984 900 2 6 A0A0A0 8 420 9 7 7.789392 -1.978245 -0.027592 900 2 6 A0A0A0 9 421 10 2 10.198873 -1.972210 0.035461 900 2 6 A0A0A0 10 422 11 7 5.318523 -0.277964 0.459098 900 2 6 A0A0A0 11 423 12 7 8.998095 -2.671739 0.013835 900 2 6 A0A0A0 12 424 13 30 11.404390 -2.663521 0.058452 900 43 7 5757FF 13 425 14 2 4.034683 0.444863 0.369490 900 2 6 A0A0A0 14 426 15 2 2.814494 -0.221608 0.130476 900 2 6 A0A0A0 15 427 16 7 4.035969 1.841505 0.494287 900 2 6 A0A0A0 16 428 17 113 2.745509 -2.015259 -0.077280 900 13 16 E1E11E 17 429 18 7 1.635791 0.529470 -0.004433 900 2 6 A0A0A0 18 430 19 7 2.854625 2.571345 0.379259 900 2 6 A0A0A0 19 431 20 15 3.440702 -2.654236 1.042324 900 70 8 FF2F2F 20 432 21 15 3.058433 -2.323888 -1.473411 900 70 8 FF2F2F 21 433 22 17 1.139823 -2.271346 0.166762 900 70 8 FF2F2F 22 434 23 2 1.656730 1.914916 0.123291 900 2 6 A0A0A0 23 435 24 30 0.481793 2.644549 -0.013572 900 43 7 5757FF 24 436 ::: 437 } 438 m_bond[25] { 439 # First column is bond index # 440 i_m_from 441 i_m_to 442 i_m_order 443 ::: 444 1 1 2 2 445 2 1 3 2 446 3 1 4 1 447 4 1 5 1 448 5 5 6 2 449 6 5 7 1 450 7 6 8 1 451 8 6 9 1 452 9 7 10 2 453 10 8 11 2 454 11 9 12 2 455 12 10 13 1 456 13 10 12 1 457 14 11 14 1 458 15 14 15 2 459 16 14 16 1 460 17 15 17 1 461 18 15 18 1 462 19 16 19 2 463 20 17 20 2 464 21 17 21 2 465 22 17 22 1 466 23 18 23 2 467 24 19 23 1 468 25 23 24 1 469 ::: 470 } 471} 472 473f_m_ct { 474 s_m_title 475 s_m_entry_id 476 s_m_entry_name 477 i_sd_NSC 478 s_sd_CAS\_RN 479 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 480 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 481 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 482 b_sd_chiral_flag 483 i_sd_version 484 i_m_ct_enhanced_stereo_status 485 s_m_Source_Path 486 s_m_Source_File 487 i_m_Source_File_Index 488 s_m_subgroup_title 489 s_m_subgroupid 490 b_m_subgroup_collapsed 491 i_m_ct_format 492 ::: 493 164 494 5 495 NCI_aids_few.5 496 164 497 5325-43-9 498 "2.00E-04 M > 2.00E-04 2" 499 "2.00E-04 M > 2.00E-04 2" 500 CI 501 0 502 0 503 0 504 /Users/lorton/Desktop 505 NCI_aids_few.sdf 506 5 507 NCI_aids_few 508 NCI_aids_few 509 0 510 2 511 m_atom[10] { 512 # First column is atom index # 513 i_m_mmod_type 514 r_m_x_coord 515 r_m_y_coord 516 r_m_z_coord 517 i_m_residue_number 518 i_m_color 519 i_m_atomic_number 520 s_m_color_rgb 521 i_m_minimize_atom_index 522 ::: 523 1 5 3.543923 0.410554 0.032840 900 2 6 A0A0A0 1 524 2 5 4.785291 -0.409522 0.493104 900 2 6 A0A0A0 2 525 3 113 1.991143 -0.635862 0.042422 900 13 16 E1E11E 3 526 4 113 6.339078 0.634799 0.472577 900 13 16 E1E11E 4 527 5 15 1.590749 -0.886414 1.425599 900 70 8 FF2F2F 5 528 6 15 2.134886 -1.707678 -0.941718 900 70 8 FF2F2F 6 529 7 17 0.964403 0.491642 -0.554895 900 70 8 FF2F2F 7 530 8 15 6.730623 0.885435 -0.913287 900 70 8 FF2F2F 8 531 9 15 6.204291 1.705722 1.458858 900 70 8 FF2F2F 9 532 10 17 7.368083 -0.493589 1.062477 900 70 8 FF2F2F 10 533 ::: 534 } 535 m_bond[9] { 536 # First column is bond index # 537 i_m_from 538 i_m_to 539 i_m_order 540 ::: 541 1 1 2 1 542 2 1 3 1 543 3 2 4 1 544 4 3 5 2 545 5 3 6 2 546 6 3 7 1 547 7 4 8 2 548 8 4 9 2 549 9 4 10 1 550 ::: 551 } 552} 553 554f_m_ct { 555 s_m_title 556 s_m_entry_id 557 s_m_entry_name 558 i_sd_NSC 559 s_sd_CAS\_RN 560 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 561 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 562 b_sd_chiral_flag 563 i_sd_version 564 i_m_ct_enhanced_stereo_status 565 s_m_Source_Path 566 s_m_Source_File 567 i_m_Source_File_Index 568 s_m_subgroup_title 569 s_m_subgroupid 570 b_m_subgroup_collapsed 571 i_m_ct_format 572 ::: 573 170 574 6 575 NCI_aids_few.6 576 170 577 999-99-9 578 "9.47E-04 M > 9.47E-04 1" 579 CI 580 0 581 0 582 0 583 /Users/lorton/Desktop 584 NCI_aids_few.sdf 585 6 586 NCI_aids_few 587 NCI_aids_few 588 0 589 2 590 m_atom[16] { 591 # First column is atom index # 592 i_m_mmod_type 593 r_m_x_coord 594 r_m_y_coord 595 r_m_z_coord 596 i_m_residue_number 597 i_m_color 598 i_m_atomic_number 599 s_m_color_rgb 600 i_m_minimize_atom_index 601 ::: 602 1 29 3.476603 -0.187641 0.188037 900 43 7 5757FF 1 603 2 107 4.343388 1.119601 -0.448496 900 15 15 8E236B 2 604 3 2 3.767092 -1.567513 0.178497 900 2 6 A0A0A0 3 605 4 16 4.951356 1.841149 0.877446 900 70 8 FF2F2F 4 606 5 16 3.171567 2.153619 -0.913131 900 70 8 FF2F2F 5 607 6 15 5.346880 0.828619 -1.504299 900 70 8 FF2F2F 6 608 7 7 2.787663 -2.448682 0.641324 900 2 6 A0A0A0 7 609 8 7 4.986819 -2.079486 -0.276702 900 2 6 A0A0A0 8 610 9 5 5.718839 3.025503 0.746346 900 2 6 A0A0A0 9 611 10 5 2.175187 2.615098 -0.016942 900 2 6 A0A0A0 10 612 11 2 3.016031 -3.823332 0.637647 900 2 6 A0A0A0 11 613 12 7 5.218682 -3.455970 -0.280060 900 2 6 A0A0A0 12 614 13 6 7.207737 2.673119 0.650601 900 2 6 A0A0A0 13 615 14 6 1.815836 4.046519 -0.418734 900 2 6 A0A0A0 14 616 15 57 1.793768 -4.900607 1.202592 900 9 17 006400 15 617 16 7 4.230258 -4.327904 0.176281 900 2 6 A0A0A0 16 618 ::: 619 } 620 m_bond[16] { 621 # First column is bond index # 622 i_m_from 623 i_m_to 624 i_m_order 625 ::: 626 1 1 2 1 627 2 1 3 1 628 3 2 4 1 629 4 2 5 1 630 5 2 6 2 631 6 3 7 2 632 7 3 8 1 633 8 4 9 1 634 9 5 10 1 635 10 7 11 1 636 11 8 12 2 637 12 9 13 1 638 13 10 14 1 639 14 11 15 1 640 15 11 16 2 641 16 12 16 1 642 ::: 643 } 644} 645 646f_m_ct { 647 s_m_title 648 s_m_entry_id 649 s_m_entry_name 650 i_sd_NSC 651 s_sd_CAS\_RN 652 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 653 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 654 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 655 b_sd_chiral_flag 656 i_sd_version 657 i_m_ct_enhanced_stereo_status 658 s_m_Source_Path 659 s_m_Source_File 660 i_m_Source_File_Index 661 s_m_subgroup_title 662 s_m_subgroupid 663 b_m_subgroup_collapsed 664 i_m_ct_format 665 ::: 666 180 667 7 668 NCI_aids_few.7 669 180 670 69-72-7 671 "6.46E-04 M = 5.80E-04 2 6721.81E-03 M = 6.90E-04 2" 673 "6.46E-04 M > 6.46E-04 2 6741.81E-03 M > 1.81E-03 2" 675 CI 676 0 677 0 678 0 679 /Users/lorton/Desktop 680 NCI_aids_few.sdf 681 7 682 NCI_aids_few 683 NCI_aids_few 684 0 685 2 686 m_atom[10] { 687 # First column is atom index # 688 i_m_mmod_type 689 r_m_x_coord 690 r_m_y_coord 691 r_m_z_coord 692 i_m_residue_number 693 i_m_color 694 i_m_atomic_number 695 s_m_color_rgb 696 i_m_minimize_atom_index 697 ::: 698 1 2 3.835075 1.936913 0.290592 900 2 6 A0A0A0 1 699 2 15 4.887108 2.564856 0.221759 900 70 8 FF2F2F 2 700 3 17 2.626551 2.534493 0.397777 900 70 8 FF2F2F 3 701 4 2 3.791585 0.427206 0.283864 900 2 6 A0A0A0 4 702 5 2 2.593124 -0.310062 0.240634 900 2 6 A0A0A0 5 703 6 7 5.006099 -0.279379 0.313351 900 2 6 A0A0A0 6 704 7 17 1.364378 0.291669 0.204824 900 70 8 FF2F2F 7 705 8 7 2.616428 -1.703129 0.235985 900 2 6 A0A0A0 8 706 9 7 5.024050 -1.672858 0.305848 900 2 6 A0A0A0 9 707 10 7 3.829828 -2.386631 0.268648 900 2 6 A0A0A0 10 708 ::: 709 } 710 m_bond[10] { 711 # First column is bond index # 712 i_m_from 713 i_m_to 714 i_m_order 715 ::: 716 1 1 2 2 717 2 1 3 1 718 3 1 4 1 719 4 4 5 2 720 5 4 6 1 721 6 5 7 1 722 7 5 8 1 723 8 6 9 2 724 9 8 10 2 725 10 9 10 1 726 ::: 727 } 728} 729 730f_m_ct { 731 s_m_title 732 s_m_entry_id 733 s_m_entry_name 734 i_sd_NSC 735 s_sd_CAS\_RN 736 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 737 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 738 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 739 b_sd_chiral_flag 740 i_sd_version 741 i_m_ct_enhanced_stereo_status 742 s_m_Source_Path 743 s_m_Source_File 744 i_m_Source_File_Index 745 s_m_subgroup_title 746 s_m_subgroupid 747 b_m_subgroup_collapsed 748 i_m_ct_format 749 ::: 750 186 751 8 752 NCI_aids_few.8 753 186 754 518-75-2 755 "1.44E-04 M = 2.49E-05 2" 756 "1.44E-04 M > 1.44E-04 2" 757 CI 758 0 759 0 760 0 761 /Users/lorton/Desktop 762 NCI_aids_few.sdf 763 8 764 NCI_aids_few 765 NCI_aids_few 766 0 767 2 768 m_atom[18] { 769 # First column is atom index # 770 i_m_mmod_type 771 r_m_x_coord 772 r_m_y_coord 773 r_m_z_coord 774 i_m_residue_number 775 i_m_color 776 i_m_atomic_number 777 s_m_color_rgb 778 i_m_minimize_atom_index 779 ::: 780 1 6 3.973180 -2.794869 -0.617295 900 2 6 A0A0A0 1 781 2 2 4.175638 -1.307798 -0.283493 900 2 6 A0A0A0 2 782 3 2 5.391944 -0.735300 -0.078818 900 2 6 A0A0A0 3 783 4 2 2.889610 -0.555621 -0.138541 900 2 6 A0A0A0 4 784 5 2 5.470547 0.675442 0.281343 900 2 6 A0A0A0 5 785 6 4 6.718267 -1.510104 -0.159361 900 2 6 A0A0A0 6 786 7 15 1.810767 -1.129756 -0.311250 900 70 8 FF2F2F 7 787 8 2 3.008089 0.883188 0.258543 900 2 6 A0A0A0 8 788 9 2 4.239443 1.441124 0.473230 900 2 6 A0A0A0 9 789 10 7 6.690043 1.241109 0.436536 900 2 6 A0A0A0 10 790 11 6 7.000324 -2.192465 1.199514 900 2 6 A0A0A0 11 791 12 4 7.833650 -0.519526 -0.609059 900 2 6 A0A0A0 12 792 13 2 1.775109 1.662983 0.353237 900 2 6 A0A0A0 13 793 14 17 4.376837 2.743221 0.848397 900 70 8 FF2F2F 14 794 15 16 7.896867 0.662614 0.197603 900 70 8 FF2F2F 15 795 16 6 9.238819 -1.135236 -0.658005 900 2 6 A0A0A0 16 796 17 15 0.743005 1.465393 -0.271921 900 70 8 FF2F2F 17 797 18 17 1.820686 2.702952 1.220169 900 70 8 FF2F2F 18 798 ::: 799 } 800 m_bond[19] { 801 # First column is bond index # 802 i_m_from 803 i_m_to 804 i_m_order 805 ::: 806 1 1 2 1 807 2 2 3 2 808 3 2 4 1 809 4 3 5 1 810 5 3 6 1 811 6 4 7 2 812 7 4 8 1 813 8 5 9 1 814 9 5 10 2 815 10 6 11 1 816 11 6 12 1 817 12 8 13 1 818 13 8 9 2 819 14 9 14 1 820 15 10 15 1 821 16 12 16 1 822 17 12 15 1 823 18 13 17 2 824 19 13 18 1 825 ::: 826 } 827} 828 829f_m_ct { 830 s_m_title 831 s_m_entry_id 832 s_m_entry_name 833 i_sd_NSC 834 s_sd_CAS\_RN 835 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 836 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 837 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 838 b_sd_chiral_flag 839 i_sd_version 840 i_m_ct_enhanced_stereo_status 841 s_m_Source_Path 842 s_m_Source_File 843 i_m_Source_File_Index 844 s_m_subgroup_title 845 s_m_subgroupid 846 b_m_subgroup_collapsed 847 i_m_ct_format 848 ::: 849 192 850 9 851 NCI_aids_few.9 852 192 853 2217-55-2 854 "2.00E-04 M = 3.38E-06 2" 855 "2.00E-04 M > 2.00E-04 2" 856 CI 857 0 858 0 859 0 860 /Users/lorton/Desktop 861 NCI_aids_few.sdf 862 9 863 NCI_aids_few 864 NCI_aids_few 865 0 866 2 867 m_atom[26] { 868 # First column is atom index # 869 i_m_mmod_type 870 r_m_x_coord 871 r_m_y_coord 872 r_m_z_coord 873 i_m_residue_number 874 i_m_color 875 i_m_atomic_number 876 i_m_formal_charge 877 s_m_color_rgb 878 i_m_minimize_atom_index 879 ::: 880 1 49 7.232642 0.036720 -0.684117 900 13 16 0 E1E11E 1 881 2 49 6.282206 -0.056837 1.115676 900 13 16 0 E1E11E 2 882 3 2 8.797925 -0.673544 -0.277693 900 2 6 0 A0A0A0 3 883 4 2 4.722655 0.663310 0.703880 900 2 6 0 A0A0A0 4 884 5 2 9.931196 0.115320 -0.005755 900 2 6 0 A0A0A0 5 885 6 7 8.903985 -2.063283 -0.311906 900 2 6 0 A0A0A0 6 886 7 2 3.585819 -0.118465 0.426720 900 2 6 0 A0A0A0 7 887 8 7 4.626603 2.053926 0.733081 900 2 6 0 A0A0A0 8 888 9 31 9.876625 1.591836 0.045112 900 43 7 1 5757FF 9 889 10 7 11.158488 -0.523734 0.223333 900 2 6 0 A0A0A0 10 890 11 7 10.126509 -2.684732 -0.067553 900 2 6 0 A0A0A0 11 891 12 31 3.629115 -1.595606 0.384743 900 43 7 1 5757FF 12 892 13 7 2.365492 0.528764 0.183464 900 2 6 0 A0A0A0 13 893 14 7 3.410839 2.683222 0.476034 900 2 6 0 A0A0A0 14 894 15 15 10.771799 2.208011 -0.524326 900 70 8 0 FF2F2F 15 895 16 18 8.983254 2.130260 0.691289 900 70 8 -1 FF2F2F 16 896 17 2 11.273031 -1.922838 0.199811 900 2 6 0 A0A0A0 17 897 18 15 2.726224 -2.200708 0.952982 900 70 8 0 FF2F2F 18 898 19 18 4.521702 -2.144902 -0.253259 900 70 8 -1 FF2F2F 19 899 20 2 2.261460 1.928843 0.198928 900 2 6 0 A0A0A0 20 900 21 31 12.578781 -2.580821 0.450222 900 43 7 1 5757FF 21 901 22 31 0.963516 2.595371 -0.070022 900 43 7 1 5757FF 22 902 23 15 12.619258 -3.807357 0.457093 900 70 8 0 FF2F2F 23 903 24 18 13.560024 -1.869824 0.641224 900 70 8 -1 FF2F2F 24 904 25 15 0.918046 3.820519 -0.017982 900 70 8 0 FF2F2F 25 905 26 18 -0.006078 1.892170 -0.334917 900 70 8 -1 FF2F2F 26 906 ::: 907 } 908 m_bond[27] { 909 # First column is bond index # 910 i_m_from 911 i_m_to 912 i_m_order 913 ::: 914 1 1 2 1 915 2 1 3 1 916 3 2 4 1 917 4 3 5 2 918 5 3 6 1 919 6 4 7 2 920 7 4 8 1 921 8 5 9 1 922 9 5 10 1 923 10 6 11 2 924 11 7 12 1 925 12 7 13 1 926 13 8 14 2 927 14 9 15 2 928 15 9 16 1 929 16 10 17 2 930 17 11 17 1 931 18 12 18 2 932 19 12 19 1 933 20 13 20 2 934 21 14 20 1 935 22 17 21 1 936 23 20 22 1 937 24 21 23 2 938 25 21 24 1 939 26 22 25 2 940 27 22 26 1 941 ::: 942 } 943} 944 945f_m_ct { 946 s_m_title 947 s_m_entry_id 948 s_m_entry_name 949 i_sd_NSC 950 s_sd_CAS\_RN 951 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 952 b_sd_chiral_flag 953 i_sd_version 954 i_m_ct_enhanced_stereo_status 955 s_m_Source_Path 956 s_m_Source_File 957 i_m_Source_File_Index 958 s_m_subgroup_title 959 s_m_subgroupid 960 b_m_subgroup_collapsed 961 i_m_ct_format 962 ::: 963 203 964 10 965 NCI_aids_few.10 966 203 967 1155-00-6 968 CI 969 0 970 0 971 0 972 /Users/lorton/Desktop 973 NCI_aids_few.sdf 974 10 975 NCI_aids_few 976 NCI_aids_few 977 0 978 2 979 m_atom[20] { 980 # First column is atom index # 981 i_m_mmod_type 982 r_m_x_coord 983 r_m_y_coord 984 r_m_z_coord 985 i_m_residue_number 986 i_m_color 987 i_m_atomic_number 988 i_m_formal_charge 989 s_m_color_rgb 990 i_m_minimize_atom_index 991 ::: 992 1 49 5.523137 -0.072631 1.113362 900 13 16 0 E1E11E 1 993 2 49 4.523348 -0.012920 -0.660487 900 13 16 0 E1E11E 2 994 3 2 7.082302 -0.717248 0.592970 900 2 6 0 A0A0A0 3 995 4 2 2.980780 0.682404 -0.154665 900 2 6 0 A0A0A0 4 996 5 2 8.200503 0.112591 0.377787 900 2 6 0 A0A0A0 5 997 6 7 7.199473 -2.102523 0.463073 900 2 6 0 A0A0A0 6 998 7 2 1.846920 -0.115944 0.094165 900 2 6 0 A0A0A0 7 999 8 7 2.890156 2.073861 -0.085743 900 2 6 0 A0A0A0 8 1000 9 31 8.130773 1.584095 0.504731 900 43 7 1 5757FF 9 1001 10 7 9.423525 -0.482437 0.030723 900 2 6 0 A0A0A0 10 1002 11 7 8.418029 -2.676625 0.105141 900 2 6 0 A0A0A0 11 1003 12 31 1.888527 -1.592856 0.033477 900 43 7 1 5757FF 12 1004 13 7 0.633581 0.517677 0.406022 900 2 6 0 A0A0A0 13 1005 14 7 1.680762 2.687121 0.237773 900 2 6 0 A0A0A0 14 1006 15 15 9.018236 2.136036 1.148106 900 70 8 0 FF2F2F 15 1007 16 18 7.236384 2.189092 -0.079287 900 70 8 -1 FF2F2F 16 1008 17 7 9.532002 -1.866330 -0.108888 900 2 6 0 A0A0A0 17 1009 18 15 0.982447 -2.157191 -0.572760 900 70 8 0 FF2F2F 18 1010 19 18 2.778692 -2.188285 0.632605 900 70 8 -1 FF2F2F 19 1011 20 7 0.551077 1.908438 0.480170 900 2 6 0 A0A0A0 20 1012 ::: 1013 } 1014 m_bond[21] { 1015 # First column is bond index # 1016 i_m_from 1017 i_m_to 1018 i_m_order 1019 ::: 1020 1 1 2 1 1021 2 1 3 1 1022 3 2 4 1 1023 4 3 5 2 1024 5 3 6 1 1025 6 4 7 2 1026 7 4 8 1 1027 8 5 9 1 1028 9 5 10 1 1029 10 6 11 2 1030 11 7 12 1 1031 12 7 13 1 1032 13 8 14 2 1033 14 9 15 2 1034 15 9 16 1 1035 16 10 17 2 1036 17 11 17 1 1037 18 12 18 2 1038 19 12 19 1 1039 20 13 20 2 1040 21 14 20 1 1041 ::: 1042 } 1043} 1044 1045f_m_ct { 1046 s_m_title 1047 s_m_entry_id 1048 s_m_entry_name 1049 i_sd_NSC 1050 s_sd_CAS\_RN 1051 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1052 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1053 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1054 b_sd_chiral_flag 1055 i_sd_version 1056 i_m_ct_enhanced_stereo_status 1057 s_m_Source_Path 1058 s_m_Source_File 1059 i_m_Source_File_Index 1060 s_m_subgroup_title 1061 s_m_subgroupid 1062 b_m_subgroup_collapsed 1063 i_m_ct_format 1064 ::: 1065 210 1066 11 1067 NCI_aids_few.11 1068 210 1069 5325-75-7 1070 "1.33E-03 M > 1.33E-03 2" 1071 "1.33E-03 M > 1.33E-03 2" 1072 CI 1073 0 1074 0 1075 0 1076 /Users/lorton/Desktop 1077 NCI_aids_few.sdf 1078 11 1079 NCI_aids_few 1080 NCI_aids_few 1081 0 1082 2 1083 m_atom[13] { 1084 # First column is atom index # 1085 i_m_mmod_type 1086 r_m_x_coord 1087 r_m_y_coord 1088 r_m_z_coord 1089 i_m_residue_number 1090 i_m_color 1091 i_m_atomic_number 1092 s_m_color_rgb 1093 i_m_minimize_atom_index 1094 ::: 1095 1 3 5.396713 -0.204173 -0.593467 900 2 6 A0A0A0 1 1096 2 5 6.419310 0.752981 0.089638 900 2 6 A0A0A0 2 1097 3 5 4.658970 -1.126544 0.428413 900 2 6 A0A0A0 3 1098 4 6 6.129723 -1.107698 -1.613584 900 2 6 A0A0A0 4 1099 5 6 4.385328 0.652993 -1.388152 900 2 6 A0A0A0 5 1100 6 5 7.479282 0.080592 1.001817 900 2 6 A0A0A0 6 1101 7 5 3.872759 -0.451925 1.590203 900 2 6 A0A0A0 7 1102 8 2 8.489726 1.071284 1.566640 900 2 6 A0A0A0 8 1103 9 2 2.453475 -0.011764 1.242645 900 2 6 A0A0A0 9 1104 10 15 8.430020 1.543954 2.691768 900 70 8 FF2F2F 10 1105 11 17 9.465701 1.371528 0.682935 900 70 8 FF2F2F 11 1106 12 15 2.079991 1.151809 1.231237 900 70 8 FF2F2F 12 1107 13 17 1.639199 -1.053697 0.966281 900 70 8 FF2F2F 13 1108 ::: 1109 } 1110 m_bond[12] { 1111 # First column is bond index # 1112 i_m_from 1113 i_m_to 1114 i_m_order 1115 ::: 1116 1 1 2 1 1117 2 1 3 1 1118 3 1 4 1 1119 4 1 5 1 1120 5 2 6 1 1121 6 3 7 1 1122 7 6 8 1 1123 8 7 9 1 1124 9 8 10 2 1125 10 8 11 1 1126 11 9 12 2 1127 12 9 13 1 1128 ::: 1129 } 1130} 1131 1132f_m_ct { 1133 s_m_title 1134 s_m_entry_id 1135 s_m_entry_name 1136 i_sd_NSC 1137 s_sd_CAS\_RN 1138 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1139 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1140 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1141 b_sd_chiral_flag 1142 i_sd_version 1143 i_m_ct_enhanced_stereo_status 1144 s_m_Source_Path 1145 s_m_Source_File 1146 i_m_Source_File_Index 1147 s_m_subgroup_title 1148 s_m_subgroupid 1149 b_m_subgroup_collapsed 1150 i_m_ct_format 1151 ::: 1152 211 1153 12 1154 NCI_aids_few.12 1155 211 1156 5325-76-8 1157 "2.00E-04 M > 2.00E-04 8 11582.00E-03 M = 1.12E-03 2" 1159 "2.00E-04 M > 7.42E-05 8 11602.00E-03 M = 6.35E-05 2" 1161 CM 1162 0 1163 0 1164 0 1165 /Users/lorton/Desktop 1166 NCI_aids_few.sdf 1167 12 1168 NCI_aids_few 1169 NCI_aids_few 1170 0 1171 2 1172 m_atom[22] { 1173 # First column is atom index # 1174 i_m_mmod_type 1175 r_m_x_coord 1176 r_m_y_coord 1177 r_m_z_coord 1178 i_m_residue_number 1179 i_m_color 1180 i_m_atomic_number 1181 s_m_color_rgb 1182 i_m_minimize_atom_index 1183 ::: 1184 1 49 4.088980 0.418525 0.979014 900 13 16 E1E11E 1 1185 2 49 4.348251 -0.450422 -0.850698 900 13 16 E1E11E 2 1186 3 2 4.362569 2.129808 0.631986 900 2 6 A0A0A0 3 1187 4 2 4.052986 -2.153631 -0.502769 900 2 6 A0A0A0 4 1188 5 7 5.517686 2.533064 -0.039307 900 2 6 A0A0A0 5 1189 6 7 3.408745 3.065087 1.027204 900 2 6 A0A0A0 6 1190 7 7 5.077007 -2.938145 0.023331 900 2 6 A0A0A0 7 1191 8 7 2.826478 -2.720622 -0.840905 900 2 6 A0A0A0 8 1192 9 7 5.711004 3.881882 -0.328859 900 2 6 A0A0A0 9 1193 10 7 3.603283 4.414392 0.739208 900 2 6 A0A0A0 10 1194 11 7 4.868680 -4.300884 0.222782 900 2 6 A0A0A0 11 1195 12 7 2.621931 -4.084209 -0.650199 900 2 6 A0A0A0 12 1196 13 2 4.751738 4.823272 0.052093 900 2 6 A0A0A0 13 1197 14 2 3.641227 -4.880225 -0.114697 900 2 6 A0A0A0 14 1198 15 5 4.963497 6.300679 -0.265210 900 2 6 A0A0A0 15 1199 16 5 3.457033 -6.389444 0.037024 900 2 6 A0A0A0 16 1200 17 2 5.775090 7.006511 0.815175 900 2 6 A0A0A0 17 1201 18 2 2.253743 -6.787206 0.889535 900 2 6 A0A0A0 18 1202 19 15 5.281456 7.640858 1.737689 900 70 8 FF2F2F 19 1203 20 17 7.108340 6.848397 0.647804 900 70 8 FF2F2F 20 1204 21 15 2.298440 -6.965639 2.098241 900 70 8 FF2F2F 21 1205 22 17 1.123151 -6.931403 0.161314 900 70 8 FF2F2F 22 1206 ::: 1207 } 1208 m_bond[23] { 1209 # First column is bond index # 1210 i_m_from 1211 i_m_to 1212 i_m_order 1213 ::: 1214 1 1 2 1 1215 2 1 3 1 1216 3 2 4 1 1217 4 3 5 2 1218 5 3 6 1 1219 6 4 7 2 1220 7 4 8 1 1221 8 5 9 1 1222 9 6 10 2 1223 10 7 11 1 1224 11 8 12 2 1225 12 9 13 2 1226 13 10 13 1 1227 14 11 14 2 1228 15 12 14 1 1229 16 13 15 1 1230 17 14 16 1 1231 18 15 17 1 1232 19 16 18 1 1233 20 17 19 2 1234 21 17 20 1 1235 22 18 21 2 1236 23 18 22 1 1237 ::: 1238 } 1239} 1240 1241f_m_ct { 1242 s_m_title 1243 s_m_entry_id 1244 s_m_entry_name 1245 i_sd_NSC 1246 s_sd_CAS\_RN 1247 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1248 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1249 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1250 b_sd_chiral_flag 1251 i_sd_version 1252 i_m_ct_enhanced_stereo_status 1253 s_m_Source_Path 1254 s_m_Source_File 1255 i_m_Source_File_Index 1256 s_m_subgroup_title 1257 s_m_subgroupid 1258 b_m_subgroup_collapsed 1259 i_m_ct_format 1260 ::: 1261 213 1262 13 1263 NCI_aids_few.13 1264 213 1265 119-80-2 1266 "2.00E-04 M > 2.00E-04 4" 1267 "2.00E-04 M > 2.00E-04 4" 1268 CI 1269 0 1270 0 1271 0 1272 /Users/lorton/Desktop 1273 NCI_aids_few.sdf 1274 13 1275 NCI_aids_few 1276 NCI_aids_few 1277 0 1278 2 1279 m_atom[20] { 1280 # First column is atom index # 1281 i_m_mmod_type 1282 r_m_x_coord 1283 r_m_y_coord 1284 r_m_z_coord 1285 i_m_residue_number 1286 i_m_color 1287 i_m_atomic_number 1288 s_m_color_rgb 1289 i_m_minimize_atom_index 1290 ::: 1291 1 49 5.506763 -0.050063 1.000264 900 13 16 E1E11E 1 1292 2 49 4.523285 -0.045353 -0.785645 900 13 16 E1E11E 2 1293 3 2 7.098541 -0.680034 0.534650 900 2 6 A0A0A0 3 1294 4 2 2.956979 0.641189 -0.313384 900 2 6 A0A0A0 4 1295 5 2 8.202491 0.151483 0.243391 900 2 6 A0A0A0 5 1296 6 7 7.246202 -2.068260 0.499080 900 2 6 A0A0A0 6 1297 7 2 1.808113 -0.147580 -0.081242 900 2 6 A0A0A0 7 1298 8 7 2.869692 2.033149 -0.241801 900 2 6 A0A0A0 8 1299 9 2 8.122703 1.654269 0.262155 900 2 6 A0A0A0 9 1300 10 7 9.419290 -0.445593 -0.121288 900 2 6 A0A0A0 10 1301 11 7 8.465084 -2.646176 0.151599 900 2 6 A0A0A0 11 1302 12 2 1.814385 -1.649993 -0.171909 900 2 6 A0A0A0 12 1303 13 7 0.596537 0.495690 0.218783 900 2 6 A0A0A0 13 1304 14 7 1.663479 2.655740 0.073847 900 2 6 A0A0A0 14 1305 15 15 8.537762 2.356007 -0.652977 900 70 8 FF2F2F 15 1306 16 17 7.639461 2.195525 1.402531 900 70 8 FF2F2F 16 1307 17 7 9.550676 -1.833293 -0.162699 900 2 6 A0A0A0 17 1308 18 15 0.975153 -2.281820 -0.803668 900 70 8 FF2F2F 18 1309 19 17 2.759221 -2.274015 0.565531 900 70 8 FF2F2F 19 1310 20 7 0.526130 1.885781 0.301874 900 2 6 A0A0A0 20 1311 ::: 1312 } 1313 m_bond[21] { 1314 # First column is bond index # 1315 i_m_from 1316 i_m_to 1317 i_m_order 1318 ::: 1319 1 1 2 1 1320 2 1 3 1 1321 3 2 4 1 1322 4 3 5 2 1323 5 3 6 1 1324 6 4 7 2 1325 7 4 8 1 1326 8 5 9 1 1327 9 5 10 1 1328 10 6 11 2 1329 11 7 12 1 1330 12 7 13 1 1331 13 8 14 2 1332 14 9 15 2 1333 15 9 16 1 1334 16 10 17 2 1335 17 11 17 1 1336 18 12 18 2 1337 19 12 19 1 1338 20 13 20 2 1339 21 14 20 1 1340 ::: 1341 } 1342} 1343 1344f_m_ct { 1345 s_m_title 1346 s_m_entry_id 1347 s_m_entry_name 1348 i_sd_NSC 1349 s_sd_CAS\_RN 1350 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1351 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1352 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1353 b_sd_chiral_flag 1354 i_sd_version 1355 i_m_ct_enhanced_stereo_status 1356 s_m_Source_Path 1357 s_m_Source_File 1358 i_m_Source_File_Index 1359 s_m_subgroup_title 1360 s_m_subgroupid 1361 b_m_subgroup_collapsed 1362 i_m_ct_format 1363 ::: 1364 220 1365 14 1366 NCI_aids_few.14 1367 220 1368 5325-83-7 1369 "2.00E-04 M > 2.00E-04 4" 1370 "2.00E-04 M > 2.00E-04 4" 1371 CI 1372 0 1373 0 1374 0 1375 /Users/lorton/Desktop 1376 NCI_aids_few.sdf 1377 14 1378 NCI_aids_few 1379 NCI_aids_few 1380 0 1381 2 1382 m_atom[42] { 1383 # First column is atom index # 1384 i_m_mmod_type 1385 r_m_x_coord 1386 r_m_y_coord 1387 r_m_z_coord 1388 i_m_residue_number 1389 i_m_color 1390 i_m_atomic_number 1391 s_m_color_rgb 1392 i_m_minimize_atom_index 1393 ::: 1394 1 49 6.654529 0.214010 -2.525432 900 13 16 E1E11E 1 1395 2 49 5.298804 -0.658340 -1.257599 900 13 16 E1E11E 2 1396 3 2 6.892839 1.801584 -1.794354 900 2 6 A0A0A0 3 1397 4 2 6.123964 -2.039633 -0.509935 900 2 6 A0A0A0 4 1398 5 7 8.183695 2.265700 -1.548347 900 2 6 A0A0A0 5 1399 6 7 5.785759 2.587691 -1.484566 900 2 6 A0A0A0 6 1400 7 7 7.500570 -2.250597 -0.635812 900 2 6 A0A0A0 7 1401 8 7 5.333423 -2.971784 0.157962 900 2 6 A0A0A0 8 1402 9 7 8.368372 3.536116 -1.003561 900 2 6 A0A0A0 9 1403 10 7 5.968439 3.853883 -0.941653 900 2 6 A0A0A0 10 1404 11 7 8.073516 -3.415595 -0.131639 900 2 6 A0A0A0 11 1405 12 7 5.904065 -4.133920 0.666928 900 2 6 A0A0A0 12 1406 13 2 7.262902 4.342110 -0.717594 900 2 6 A0A0A0 13 1407 14 2 7.266940 -4.374984 0.492489 900 2 6 A0A0A0 14 1408 15 29 7.511796 5.618442 -0.184448 900 43 7 5757FF 15 1409 16 29 7.734562 -5.615664 0.942501 900 43 7 5757FF 16 1410 17 2 6.755828 6.724688 -0.322229 900 2 6 A0A0A0 17 1411 18 2 8.727201 -6.368051 0.436736 900 2 6 A0A0A0 18 1412 19 5 7.226130 7.984711 0.409631 900 2 6 A0A0A0 19 1413 20 15 5.724798 6.782252 -0.986727 900 70 8 FF2F2F 20 1414 21 5 8.730389 -7.839620 0.871755 900 2 6 A0A0A0 21 1415 22 15 9.572773 -5.972229 -0.360059 900 70 8 FF2F2F 22 1416 23 5 8.676579 8.439896 0.103306 900 2 6 A0A0A0 23 1417 24 5 7.413710 -8.596098 0.539930 900 2 6 A0A0A0 24 1418 25 5 9.690390 8.073789 1.209064 900 2 6 A0A0A0 25 1419 26 5 6.319729 -8.483704 1.626667 900 2 6 A0A0A0 26 1420 27 5 11.115070 8.615261 0.968525 900 2 6 A0A0A0 27 1421 28 5 4.903736 -8.841815 1.137455 900 2 6 A0A0A0 28 1422 29 5 11.194907 10.154417 0.927978 900 2 6 A0A0A0 29 1423 30 5 4.736024 -10.311468 0.712784 900 2 6 A0A0A0 30 1424 31 5 12.632881 10.693325 0.841946 900 2 6 A0A0A0 31 1425 32 5 3.263199 -10.690106 0.476251 900 2 6 A0A0A0 32 1426 33 5 12.668513 12.222428 0.661054 900 2 6 A0A0A0 33 1427 34 5 3.076690 -12.178941 0.135414 900 2 6 A0A0A0 34 1428 35 5 14.094158 12.789169 0.542024 900 2 6 A0A0A0 35 1429 36 5 1.597076 -12.601610 0.097557 900 2 6 A0A0A0 36 1430 37 5 14.099246 14.304231 0.267237 900 2 6 A0A0A0 37 1431 38 5 1.420212 -14.111593 -0.140850 900 2 6 A0A0A0 38 1432 39 5 15.516792 14.884383 0.129455 900 2 6 A0A0A0 39 1433 40 5 -0.048988 -14.560432 -0.068909 900 2 6 A0A0A0 40 1434 41 6 15.511927 16.387160 -0.184041 900 2 6 A0A0A0 41 1435 42 6 -0.214178 -16.075239 -0.253952 900 2 6 A0A0A0 42 1436 ::: 1437 } 1438 m_bond[43] { 1439 # First column is bond index # 1440 i_m_from 1441 i_m_to 1442 i_m_order 1443 ::: 1444 1 1 2 1 1445 2 1 3 1 1446 3 2 4 1 1447 4 3 5 2 1448 5 3 6 1 1449 6 4 7 2 1450 7 4 8 1 1451 8 5 9 1 1452 9 6 10 2 1453 10 7 11 1 1454 11 8 12 2 1455 12 9 13 2 1456 13 10 13 1 1457 14 11 14 2 1458 15 12 14 1 1459 16 13 15 1 1460 17 14 16 1 1461 18 15 17 1 1462 19 16 18 1 1463 20 17 19 1 1464 21 17 20 2 1465 22 18 21 1 1466 23 18 22 2 1467 24 19 23 1 1468 25 21 24 1 1469 26 23 25 1 1470 27 24 26 1 1471 28 25 27 1 1472 29 26 28 1 1473 30 27 29 1 1474 31 28 30 1 1475 32 29 31 1 1476 33 30 32 1 1477 34 31 33 1 1478 35 32 34 1 1479 36 33 35 1 1480 37 34 36 1 1481 38 35 37 1 1482 39 36 38 1 1483 40 37 39 1 1484 41 38 40 1 1485 42 39 41 1 1486 43 40 42 1 1487 ::: 1488 } 1489} 1490 1491f_m_ct { 1492 s_m_title 1493 s_m_entry_id 1494 s_m_entry_name 1495 i_sd_NSC 1496 s_sd_CAS\_RN 1497 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1498 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1499 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1500 b_sd_chiral_flag 1501 i_sd_version 1502 i_m_ct_enhanced_stereo_status 1503 s_m_Source_Path 1504 s_m_Source_File 1505 i_m_Source_File_Index 1506 s_m_subgroup_title 1507 s_m_subgroupid 1508 b_m_subgroup_collapsed 1509 i_m_ct_format 1510 ::: 1511 229 1512 15 1513 NCI_aids_few.15 1514 229 1515 5325-88-2 1516 "2.00E-04 M > 2.00E-04 2" 1517 "2.00E-04 M > 2.00E-04 2" 1518 CI 1519 0 1520 0 1521 0 1522 /Users/lorton/Desktop 1523 NCI_aids_few.sdf 1524 15 1525 NCI_aids_few 1526 NCI_aids_few 1527 0 1528 2 1529 m_atom[12] { 1530 # First column is atom index # 1531 i_m_mmod_type 1532 r_m_x_coord 1533 r_m_y_coord 1534 r_m_z_coord 1535 i_m_residue_number 1536 i_m_color 1537 i_m_atomic_number 1538 s_m_color_rgb 1539 i_m_minimize_atom_index 1540 ::: 1541 1 49 2.392297 -3.132226 0.029908 900 13 16 E1E11E 1 1542 2 2 2.434080 -1.361567 0.132930 900 2 6 A0A0A0 2 1543 3 2 3.716439 -0.718308 0.113383 900 2 6 A0A0A0 3 1544 4 7 1.252639 -0.637502 0.225903 900 2 6 A0A0A0 4 1545 5 2 3.747967 0.717760 0.190016 900 2 6 A0A0A0 5 1546 6 7 4.956788 -1.421715 0.021965 900 2 6 A0A0A0 6 1547 7 7 1.291771 0.746255 0.304254 900 2 6 A0A0A0 7 1548 8 2 5.030262 1.361167 0.164481 900 2 6 A0A0A0 8 1549 9 7 2.508008 1.421248 0.286348 900 2 6 A0A0A0 9 1550 10 7 6.172940 -0.746778 0.006169 900 2 6 A0A0A0 10 1551 11 49 5.071150 3.132566 0.248323 900 13 16 E1E11E 11 1552 12 7 6.211845 0.637360 0.075059 900 2 6 A0A0A0 12 1553 ::: 1554 } 1555 m_bond[13] { 1556 # First column is bond index # 1557 i_m_from 1558 i_m_to 1559 i_m_order 1560 ::: 1561 1 1 2 1 1562 2 2 3 2 1563 3 2 4 1 1564 4 3 5 1 1565 5 3 6 1 1566 6 4 7 2 1567 7 5 8 1 1568 8 5 9 2 1569 9 6 10 2 1570 10 7 9 1 1571 11 8 11 1 1572 12 8 12 2 1573 13 10 12 1 1574 ::: 1575 } 1576} 1577 1578f_m_ct { 1579 s_m_title 1580 s_m_entry_id 1581 s_m_entry_name 1582 i_sd_NSC 1583 s_sd_CAS\_RN 1584 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50 1585 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50 1586 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion 1587 b_sd_chiral_flag 1588 i_sd_version 1589 i_m_ct_enhanced_stereo_status 1590 s_m_Source_Path 1591 s_m_Source_File 1592 i_m_Source_File_Index 1593 s_m_subgroup_title 1594 s_m_subgroupid 1595 b_m_subgroup_collapsed 1596 i_m_ct_format 1597 ::: 1598 256 1599 16 1600 NCI_aids_few.16 1601 256 1602 5326-06-7 1603 "2.00E-04 M > 2.00E-04 4" 1604 "2.00E-04 M > 2.00E-04 4" 1605 CI 1606 0 1607 0 1608 0 1609 /Users/lorton/Desktop 1610 NCI_aids_few.sdf 1611 16 1612 NCI_aids_few 1613 NCI_aids_few 1614 0 1615 2 1616 m_atom[12] { 1617 # First column is atom index # 1618 i_m_mmod_type 1619 r_m_x_coord 1620 r_m_y_coord 1621 r_m_z_coord 1622 i_m_residue_number 1623 i_m_color 1624 i_m_atomic_number 1625 s_m_color_rgb 1626 i_m_minimize_atom_index 1627 ::: 1628 1 107 2.653614 0.577339 0.732038 900 15 15 8E236B 1 1629 2 16 3.665963 1.249582 -0.347791 900 70 8 FF2F2F 2 1630 3 30 1.196169 1.013914 0.068217 900 43 7 5757FF 3 1631 4 15 2.816956 1.046857 2.127154 900 70 8 FF2F2F 4 1632 5 2 2.827099 -1.197808 0.418566 900 2 6 A0A0A0 5 1633 6 5 4.680276 2.145958 0.077194 900 2 6 A0A0A0 6 1634 7 7 1.728449 -2.036691 0.613491 900 2 6 A0A0A0 7 1635 8 7 4.049412 -1.721393 -0.008373 900 2 6 A0A0A0 8 1636 9 6 4.100548 3.563706 0.158999 900 2 6 A0A0A0 9 1637 10 7 1.847300 -3.402444 0.370741 900 2 6 A0A0A0 10 1638 11 7 4.167597 -3.089061 -0.250533 900 2 6 A0A0A0 11 1639 12 7 3.065959 -3.922977 -0.061543 900 2 6 A0A0A0 12 1640 ::: 1641 } 1642 m_bond[12] { 1643 # First column is bond index # 1644 i_m_from 1645 i_m_to 1646 i_m_order 1647 ::: 1648 1 1 2 1 1649 2 1 3 1 1650 3 1 4 2 1651 4 1 5 1 1652 5 2 6 1 1653 6 5 7 2 1654 7 5 8 1 1655 8 6 9 1 1656 9 7 10 1 1657 10 8 11 2 1658 11 10 12 2 1659 12 11 12 1 1660 ::: 1661 } 1662} 1663 1664