44176382 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 13 13 15 15 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 30 30 30 31 31 32 32 33 34 6 8 9 10 8 11 12 14 23 24 21 41 22 42 25 27 45 31 53 30 33 32 34 33 34 24 26 27 27 29 29 46 47 22 23 35 24 36 25 37 38 39 40 28 43 29 44 31 32 48 49 50 51 52 54 55 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 21 4 22 23 35 1 1 22 5 24 21 36 2 1 23 3 21 25 37 1 1 24 3 18 22 38 1 1 30 13 31 32 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 -2.452 -3.3114 0.7495 2.1165 4.0869 -1.472 4.3119 -3.5118 -3.3393 -1.7519 -2.4015 -4.7719 -1.0271 -2.7731 -1.1095 0.881 -2.6681 2.3857 3.6442 2.9551 1.8103 2.7469 0.465 2.1639 -0.2438 1.4858 3.4934 1.6134 2.7865 -1.2614 -2.1288 -1.9512 0.0776 -1.5986 1.8495 2.7031 -0.2045 2.5695 0.3505 -0.4589 1.4683 4.6081 0.6415 0.9124 -3.9202 2.3067 3.7414 -0.3136 -3.0703 -1.6183 -2.8978 -2.1479 -5.1883 0.1477 -0.8598 -2.8475 -0.1302 -0.9509 -2.6132 -2.2407 -2.3363 0.937 -1.6428 -4.0125 -3.2648 0.5455 0.5295 3.7664 -0.027 2.5199 3.3988 1.8329 -0.12 1.3733 1.816 -2.9385 -2.2089 -2.3119 -0.8062 -3.0005 -0.3113 0.7444 0.2841 1.1814 2.359 1.9336 2.0783 4.1306 2.3326 -4.0267 -2.6669 -2.2559 -0.2068 -2.9942 -4.0431 -3.071 -1.6822 -0.9645 0.1421 -4.5632 1.6877 2.4374 1.805 2.4949 2.1458 2.63 1.0063 0.4736 5.2291 2.7124 1.0188 1.7503 -1.1702 -3.2578 -1.4093 -0.1636 -0.428 1.2167 0.3312 2.2795 0.5959 1.5303 -0.4167 3.1474 -2.8922 0.8419 -4.4603 0.2779 1.697 3.8735 -1.9021 -0.9627 -1.5616 -0.963 -0.403 1.3159 0.4729 2.5001 2.6646 -0.5036 0.6757 -1.8322 0.285 -4.1483 -1.7989 0.0328 -2.4274 -1.7869 0.5139 -0.6607 -3.8199 -0.8079 1.1601 3.3119 0.8983 4.6433 4.03 -0.5053 0.6844 1.6215 -1.8878 -1.9488 0.6438 0.2793 -4.8707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A213FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.288 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18059309737436152264 11513181 2 17340427207992771790 13383668 90 13532078624583623680 13402501 40 18270695163848624819 14279260 333 16255906910145669830 19319366 153 16828695310670155596 20578428 11 15942365167190669233 20600515 1 17677913385580766737 20764821 26 18049161073154598481 21795232 40 13598411044279042489 238 59 17840559549405188252 35225 105 17751067025350384639 3524813 1 18124902074042897515 469060 322 17840837949148229263 4742675 86 17844504781788181902 550186 83 17314534577169678529 581034 39 16907496768315427928 6287921 2 17841454800988974115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.42 6.59 5.36 4.25 0.87 0.48 2.54 0.64 -1.98 -2.02 1.1 -1.24 -1.98 5.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 67 30 57 2 82 72 41 94 70 91 79 87 48 63 13 77 31 58 85 68 21 96 97 60 35 25 88 81 86 66 69 36 84 54 76 15 64 28 71 42 99 90 38 5 55 92 23 59 62 43 3 52 44 18 11 34 93 65 74 53 47 19 40 16 17 10 29 98 78 6 37 61 75 73 46 22 51 27 83 20 39 49 56 80 4 33 45 95 89 9 26 8 14 32 7 24 50 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.51 10 -0.7 11 -0.55 12 -0.77 13 -0.43 14 -0.7 15 -0.43 16 -0.57 17 -0.57 18 -0.47 19 -0.66 2 1.51 20 -0.85 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 -0.04 27 0.84 28 -0.14 29 0.49 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.66 34 0.66 4 -0.68 41 0.4 42 0.4 43 0.15 44 0.15 45 0.5 46 0.4 47 0.4 5 -0.68 53 0.5 54 0.06 55 0.06 6 -0.55 7 -0.57 8 -0.54 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 acceptor 1 12 acceptor 1 14 acceptor 1 16 acceptor 1 17 acceptor 1 19 donor 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 5 3 21 22 23 24 rings 6 18 19 26 27 28 29 rings 34 5 5 0 0 0 0 0 1 3