25146 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 17 16 16 15 8 8 8 8 7 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 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 15 4 10 4 5 6 20 21 13 14 10 13 14 15 24 12 13 16 14 17 25 26 18 27 19 28 19 29 30 22 31 32 23 33 34 35 36 37 38 39 40 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 9 15 24 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 -1.6194 1.8465 2.5009 2.3735 1.3574 3.743 -0.9325 -1.0567 -0.6906 0.3207 -2.1987 -2.2367 -1.2026 -1.2656 -0.1735 -3.0058 -3.0838 -3.8727 -3.9115 1.5839 4.9678 0.4981 6.0582 0.5523 -0.4295 0.5931 -2.9756 -3.1129 -4.527 -4.595 2.5628 1.5634 4.8681 5.2244 0.6498 -0.4875 0.4842 7.0194 6.158 5.8133 -4.1946 -1.6317 0.0595 0.1402 1.3165 0.7117 -1.0088 -0.8169 -1.2277 -2.2513 0.2736 0.3319 -0.7259 -0.6294 -3.5331 1.0696 1.1892 1.9458 2.005 2.6669 0.0137 3.5318 0.7639 -2.4572 -3.3984 -4.3134 1.0249 1.2355 2.5923 2.6962 2.9892 2.7663 -0.996 -0.0584 4.5845 3.2208 3.4288 0.2517 1.7813 0.856 -0.2643 0.6539 -2.3588 -0.4021 0.1048 0.2851 2.2804 -2.3472 -0.0556 -0.1263 0.7433 -0.6421 1.128 -1.163 0.5407 1.5299 -1.3139 0.8709 -0.5372 -0.2641 0.1315 0.3399 0.8662 -1.1769 1.5956 0.4843 2.6122 -2.396 1.4502 -1.0235 0.1029 -1.3527 0.5398 -0.9291 0.0857 -0.0212 1.43 0.7684 0.4735 1.9296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000623A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.0009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17912381830796138313 104564 63 17765164868773535268 12633257 1 18052847975886484466 12788726 201 18049173455429716599 15238133 3 18115322089507398540 16945 1 17905892479115233675 18219364 16 18335428958495250457 20600515 1 18342465859099883120 20905425 154 17691978059230024349 21524375 3 18186523206841613499 23558518 356 18047756180482508677 3286 77 18042975461101833882 350125 39 18264492964864154747 474 4 18267581304322388163 70251023 43 17696177481016211430 7226269 152 18410853253438664008 81228 2 17686074081384050587 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 458.29 7.8 4 1.74 9.35 2.69 0.57 -5.23 -1.41 -1.72 -0.38 -0.27 0.1 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 900.201 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 280.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 31 32 21 13 5 26 8 12 10 34 23 18 27 39 9 28 33 24 37 22 25 16 29 14 30 19 4 2 40 15 7 38 35 11 36 3 41 20 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.29 10 0.53 11 0.09 12 0.09 13 0.54 14 0.54 15 0.29 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 0.28 21 0.28 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 4 1.47 5 -0.55 6 -0.55 7 -0.57 8 -0.57 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 7 acceptor 1 8 acceptor 5 9 11 12 13 14 rings 6 11 12 16 17 18 19 rings 23 1 0 1 0 0 0 0 1 1