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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 11 19 47 1 1 10 8 12 20 48 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 -0.0658 5.6114 -1.4662 3.8305 -1.2656 -3.2727 -5.4556 3.4274 -4.0405 4.3319 -3.3571 4.1944 -6.1663 3.2283 -5.5237 2.5348 -4.0684 3.3343 -3.2536 4.0557 -2.0108 -6.1928 4.9706 3.9214 -3.256 -3.4191 2.6419 3.2065 -1.3747 4.8511 -2.0762 3.9622 -2.2505 -4.2633 1.6486 2.3342 -2.2686 0.018 0.3329 1.0186 -4.2652 -3.2597 0.2053 5.0584 -0.8303 4.6843 -4.0031 5.3754 -7.2129 -6.1685 2.585 4.1843 -5.6198 -6.0507 2.4178 1.5334 -3.652 -2.2169 4.2556 4.7435 -1.4469 -5.7482 -6.241 -7.2185 5.6826 3.217 4.8977 4.0103 -3.9691 2.521 -1.45 -5.048 1.8787 3.0988 -0.4215 0.78 -5.0545 1.2858 -0.2681 -0.1471 5.7756 4.8845 4.1231 -1.5611 -0.3879 -0.0342 4.4965 5.7354 4.465 -4.0413 -3.0132 -2.1078 -3.9017 -3.4902 1.9223 3.7973 -0.279 2.8084 -0.6216 2.1782 -1.5039 0.6576 -1.3812 1.9636 -1.6722 0.6668 -2.0017 -0.0593 0.6936 2.8258 -1.8787 0.1147 -0.0601 4.1235 1.5117 -2.7908 2.5856 -1.4495 -2.6785 -1.4459 -3.1266 -2.1392 1.337 2.4524 3.4943 1.4566 2.1059 2.1411 3.2714 1.2338 3.2184 3.0436 -4.2124 -2.2704 -3.2274 -4.2926 -1.188 2.3657 -1.1047 -2.2807 2.4745 1.7535 -0.8063 -2.5137 0.0384 0.8726 1.2921 0.5005 3.9042 2.4498 -1.5499 0.9885 -0.6977 0.4039 0.4604 4.5869 4.0543 4.8191 -3.1544 -1.9954 0.6237 2.6108 4.3884 0.7542 4.0059 0.3545 3.9494 -4.3721 -5.0721 -4.1223 -2.8269 -1.2954 -2.8371 -2.6464 -3.9793 -2.5721 -4.0979 -4.1008 -5.3437 4.3928 0.2378 -1.2774 -1.9903 0.3451 -2.2165 -2.6441 1.6017 1.7963 1.9086 0.7968 0.8605 0.683 0.9428 2.9797 -0.4094 2.5753 -0.245 1.5327 2.0688 -0.5739 1.0135 2.8085 -0.2436 2.2224 0.822 -1.2054 -1.0099 1.3985 0.0627 -0.3608 -1.0515 0.4536 -0.1289 0.6071 -0.6598 -1.7618 -1.2794 -1.8203 -1.0661 -2.1682 -0.5585 -1.5095 0.9607 -2.5819 -3.0747 1.1588 2.8498 1.0868 0.7637 1.5735 3.707 3.4785 -1.0762 -0.8748 3.4662 2.1768 2.8978 2.3735 -0.5539 -1.3419 1.8834 3.2931 3.5426 2.5517 -0.8799 2.9229 2.7157 1.3833 -2.0706 2.0429 0.0365 1.3416 -0.0877 -2.0756 -0.7981 -2.7605 -0.7122 0.9736 0.4759 1.993 -3.1914 -3.0482 -2.5366 -3.6461 -3.7338 -2.707 2.2194 0.9211 0.9521 -2.6199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011EB800000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 187.4407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.102 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 17338695485600329623 10462674 296 18121779688890391206 10842077 115 18049684569375603624 11513181 2 18200317761439229822 12422481 6 18334587819816304993 13947930 73 17828744172300637778 14705955 166 17774454861929557049 14840074 17 18263082266329918939 14950920 106 18060142015877297297 15001296 14 18117004475072045089 150020 26 18263370196125718554 15406563 185 18056503830552995253 15406563 42 17409353418479252744 15484559 13 17033831315497430565 20764821 26 18189879955965093582 24941158 1 17489295435107785224 463206 1 17536586675126074033 50080093 196 18120361310216833434 508706 21 18187086143735890803 57816373 69 18202570553078831549 6823239 73 18114182982787214728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 901.48 13.41 6.42 2.93 2.98 1.55 -0.07 2.4 4.78 -2.51 -1.83 -0.12 -0.7 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1961.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 492.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 7 525 373 498 29 272 125 319 67 109 25 33 37 537 159 287 304 218 107 315 278 515 220 273 202 28 161 350 599 482 348 135 85 112 452 591 541 375 193 55 90 126 331 506 607 110 473 554 98 18 70 123 284 333 43 9 13 517 291 414 559 24 430 248 475 512 433 327 536 51 495 377 404 532 524 268 361 100 324 165 176 605 528 130 266 425 326 487 510 262 60 31 497 16 552 30 64 111 547 457 540 314 82 26 143 399 478 27 256 198 124 317 353 54 157 508 344 555 41 432 104 563 483 95 520 565 325 596 413 609 502 254 322 48 15 81 530 496 544 283 294 371 303 68 47 415 99 156 168 521 557 74 381 93 247 424 464 440 302 177 409 519 346 10 378 369 603 75 575 134 118 115 32 359 368 94 171 196 396 137 40 293 435 78 154 22 594 364 386 108 288 71 79 338 230 318 57 23 148 398 204 226 242 160 527 332 347 405 21 260 468 52 444 337 428 297 514 138 385 300 251 345 411 207 492 535 259 72 572 11 265 4 19 56 562 20 114 77 87 178 577 458 282 49 189 128 441 229 190 17 219 199 587 499 3 358 455 91 35 263 2 1 200 145 239 264 163 421 113 42 223 227 340 336 34 564 448 122 453 484 136 459 132 258 80 127 8 121 187 209 50 140 36 6 39 387 245 139 152 5 173 63 372 501 38 238 106 551 97 456 211 379 58 269 76 407 172 534 149 84 382 321 102 598 179 429 214 249 299 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 58 1 -0.36 10 0.41 11 -0.14 12 -0.14 13 0.27 14 0.27 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.14 2 -0.36 20 0.14 21 -0.15 22 0.27 23 -0.15 24 0.27 25 -0.14 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.08 43 0.28 44 0.28 45 0.28 46 0.28 5 -0.17 6 -0.53 61 0.15 65 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.81 9 0.41 90 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 8 cation 6 11 17 21 26 29 31 rings 6 12 18 23 28 30 32 rings 6 25 33 34 37 41 42 rings 6 27 35 36 38 39 40 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings 46 2 2 0 0 0 0 0 1 3