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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.9516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11475781 23 17022892420852771109 12156800 1 15617154924940852096 12166972 35 17823985533273277426 12522641 24 17917437592131090321 13402501 40 18337963393253876912 13533116 47 18131358526606675873 1361 2 18060145357308514838 13617811 41 18041284356806512637 14931854 50 18264508225584532540 15328829 1 17489296547515104869 15351334 14 18115570657093040823 17492 89 18050010987064133694 1813 80 17917429761962460571 19026451 147 18341332180938319346 19319366 153 18186519895317138995 20775438 99 18341602750524242543 22121540 332 17750493145137738653 22149856 69 17896624855109032529 23559900 14 17458356195087101683 345986 75 17632301124881651017 394071 54 18130515214151934905 4093350 32 17560816437053023131 437795 51 18338524135324640819 513532 50 17846500331564003208 5265222 85 17902521719988724128 59755656 215 18409162251493888081 6669772 16 18339920540524246505 70251023 43 17985847946996237414 86090 222 18335991968330021784 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 673.08 17.61 4.26 2.24 37.64 0.22 -0.83 0.19 -5.36 -9.04 1.58 1.14 0.17 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1334.354 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 618 603 223 162 20 627 686 718 520 462 186 570 459 215 50 668 333 556 525 457 282 616 594 386 709 275 698 53 248 677 60 410 103 679 726 544 606 490 743 188 454 75 98 377 588 399 546 451 114 654 425 180 692 674 51 673 173 601 19 403 513 597 653 359 246 750 736 509 395 68 131 127 479 258 213 744 159 272 569 40 710 455 320 111 41 337 523 554 540 125 187 324 64 107 226 621 496 35 106 476 550 453 436 737 24 368 644 82 42 34 482 245 619 136 379 593 17 148 438 341 392 206 23 549 366 415 266 748 269 487 624 285 342 318 305 558 449 9 118 230 228 699 670 527 120 573 264 177 571 296 67 417 199 73 473 283 439 393 88 146 4 142 196 351 87 746 108 319 303 81 298 420 27 390 690 362 12 531 723 478 412 116 426 38 176 371 356 10 231 647 293 301 44 385 401 47 62 370 151 360 63 470 511 503 13 655 299 122 207 70 376 428 701 446 72 255 30 155 404 696 380 208 367 418 2 491 287 464 137 394 119 205 553 174 212 534 21 135 94 144 398 474 592 193 147 129 657 22 339 48 211 747 78 331 143 567 250 90 577 340 18 724 532 39 397 626 254 387 294 279 365 495 260 154 265 375 327 720 8 178 6 517 300 158 91 181 191 247 16 156 3 95 54 252 431 352 210 307 494 5 244 61 437 15 209 33 302 623 55 97 112 651 52 235 445 166 126 432 80 388 65 667 171 471 225 99 233 344 613 738 202 336 184 405 121 419 289 7 58 26 150 28 25 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 0.06 11 0.28 13 0.45 14 0.28 2 -0.29 21 0.06 22 0.14 23 0.66 24 -0.29 25 0.42 26 0.14 27 -0.29 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.43 34 0.23 4 -0.68 5 -0.57 57 0.4 6 -0.43 60 0.4 61 0.15 65 0.15 69 0.15 7 -0.57 70 0.15 8 -0.57 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 9 16 17 hydrophobe 5 1 8 31 32 33 rings 34 5 2 3 2 2 0 0 1 4