2930528 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 29 29 29 16 41 16 21 22 21 28 29 28 10 15 37 9 10 11 30 12 13 31 16 32 14 33 34 15 17 14 35 36 18 19 38 20 39 20 21 40 23 24 25 28 26 42 27 43 27 44 45 46 47 48 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 8 9 10 11 30 3 1 9 8 12 13 31 3 1 10 7 8 16 32 3 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 -6.8248 -6.3234 2.5352 2.0506 4.6512 3.092 -3.704 -4.4674 -3.0045 -4.5767 -5.0263 -1.9945 -3.0997 -4.1988 -2.3884 -5.9788 -0.6464 -1.4334 0.2926 -0.1027 1.6809 3.8899 4.6232 4.4401 5.9738 5.7907 6.5575 4.0337 4.1584 -5.0263 -2.7471 -4.2916 -4.8969 -6.0879 -2.3543 -4.4474 -3.9122 -0.3373 -1.7214 0.5983 -7.7511 3.8441 6.6021 6.2454 7.6099 4.2773 4.7457 3.1087 -1.1959 0.8141 0.8633 0.5603 -2.5717 -1.7108 0.5314 -0.71 -0.8972 -0.5253 0.4407 -0.1234 -0.4008 0.3314 0.5614 -0.2021 -0.093 1.3181 0.6434 1.3564 0.6739 0.9033 -0.2626 2.1285 -0.2012 2.19 1.0252 -1.5531 -3.8944 -1.617 -1.9628 -1.4531 1.4271 0.286 -0.5971 0.8068 0.9888 -0.6478 1.8768 1.9583 -1.0023 3.0357 -1.088 3.145 1.0739 -4.1558 -4.5909 -3.9654 0.8575 1.8084 0.6358 -1.6249 -0.0653 1.3931 1.2848 -0.6939 -1.1651 0.8169 -1.5542 -0.3392 -2.5829 -2.7906 0.8285 1.2238 -0.737 1.5262 -0.0168 1.1094 -0.4481 0.2952 0.2783 -0.0144 -0.0651 -0.3578 -0.3831 0.6065 0.1738 -0.9756 -1.1379 1.3304 -1.0971 -1.7703 -3.341 -3.7281 2.1655 -1.6207 2.4144 1.6816 1.1155 0.0061 -0.0808 -0.6044 -0.6473 1.2294 -0.4303 -0.1263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CB76000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14836400341597278607 11089746 13 10952056640778700907 11135926 11 18411412934742287366 12107183 9 17694511347305859576 12236239 1 18201723976312074752 12422481 6 17631457757045969831 12616971 3 18131628976127491702 12633257 1 16415476056297668267 12730499 353 18040151830054496250 12788726 201 17417823806919510408 13533116 47 18413110541719147114 13782708 43 17023190439764060939 14294032 229 13335555910501416247 14840074 17 18273213105763815423 15183329 4 17703784825890458429 15250474 111 18131340900256117494 15419008 47 17167858707510989253 15537594 2 18060137652195357034 17349148 13 17489581285775390908 17844677 252 16660363683819030893 17857418 61 17917700293304491830 18222031 100 16773501265869934948 18681886 176 16271923878864399392 20511986 3 17989196066828708352 20554085 129 15123227655782923939 20645477 70 18259980449533615090 21033648 29 17677315238429097948 21315763 178 17989483030994649784 21421861 104 18059862710075062870 21623969 137 18113618993150676602 220451 1 18131350825450180486 22061861 79 18114176415428258494 2303208 19 17603586296543190275 23522609 53 17702124618645417688 23559900 14 18268140028228781704 34797466 226 16805615780097950550 4073 2 18266184009637531442 4098825 35 18260824878685082301 4340502 62 18187646942527920666 46194498 28 17095530625153704734 5283173 99 16733252474551712716 59755656 520 18340208587159927871 7226269 152 16559038186130738233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 17.51 2.26 1.86 0.17 2.14 0.93 0.72 -1.37 5.03 -0.46 -3.65 -0.13 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1231.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 781 634 46 658 507 783 542 307 136 389 154 811 144 408 113 742 544 610 110 418 291 186 923 178 52 214 832 224 815 912 102 242 657 456 227 3 490 746 275 934 743 393 120 821 61 534 296 471 93 619 196 491 138 112 281 873 949 388 38 258 298 7 638 477 617 502 732 439 84 299 367 566 167 645 417 688 762 277 434 217 244 151 322 692 170 939 134 116 482 828 487 169 289 452 174 932 465 245 219 96 42 11 127 763 30 441 5 181 123 197 237 247 73 9 380 18 708 694 577 533 192 361 463 158 573 768 305 526 233 403 15 80 401 816 179 448 753 749 628 702 621 603 671 517 49 173 248 582 427 770 316 10 351 798 741 20 440 442 423 751 272 6 410 681 226 565 503 13 459 675 268 698 67 2 273 370 53 740 263 238 464 733 32 92 806 738 656 747 91 581 63 286 796 176 265 812 314 17 60 4 241 791 295 209 140 21 347 124 447 331 715 77 34 223 71 99 148 454 25 499 163 222 135 16 145 387 232 578 545 819 301 164 65 14 104 346 27 336 51 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.65 10 0.43 11 0.14 12 -0.14 13 -0.29 14 -0.29 15 0.1 16 0.66 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.63 22 0.08 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.23 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.87 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 1 2 16 anion 5 8 9 11 13 14 rings 6 12 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 7 8 9 10 12 15 rings 29 3 0 3 0 0 0 0 1 2