60160151 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 17 16 9 8 8 8 8 7 7 7 7 7 6 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 1 1 1 1 1 2 2 2 2 3 6 6 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 30 30 31 31 32 32 33 33 34 34 35 4 5 8 15 29 19 28 19 13 17 14 16 18 12 22 27 12 21 14 19 36 37 38 16 39 40 41 42 20 43 44 21 45 46 23 24 22 47 25 48 26 49 29 52 29 53 30 50 51 54 55 56 31 32 33 57 34 58 35 59 35 60 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 8 14 19 36 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 49 50 51 52 53 54 55 56 57 58 59 60 1.7152 -2.7763 -4.6282 -3.0272 -3.8627 -0.8594 -2.945 -2.0257 0.4994 4.2151 3.48 4.328 -0.9712 -0.175 -1.4771 -0.3002 -1.8398 1.8052 -1.7294 -2.584 2.8391 3.2942 -3.8964 -1.9621 -4.5867 -2.6524 5.0097 -1.4542 -3.9647 4.1849 3.5583 4.0483 2.7955 3.2856 2.6592 -0.2664 -0.7763 0.5734 -1.1532 -1.9509 0.332 -0.6326 -0.7745 -2.1838 1.7293 2.2052 3.0537 -4.3932 -0.9389 5.6427 5.6851 -5.6085 -2.1679 -0.6557 -1.9715 -2.1444 3.6569 4.5295 2.3118 3.1872 -5.281 2.519 -4.4586 3.5633 2.0474 1.2604 1.094 1.1766 2.8732 0.8841 2.6658 1.6528 1.3359 2.6384 3.0565 3.7454 -0.0563 3.5031 1.2148 -1.2312 2.5148 1.382 -1.4857 -2.067 -2.5762 -3.1575 -0.3086 1.1543 -3.4121 -1.5553 -2.161 -2.1022 -3.3137 -3.2549 -3.8607 0.4964 3.5026 2.5533 2.2008 3.7653 4.1014 4.6452 -0.294 0.1057 4.3412 3.923 0.9164 -0.8429 -1.8842 -0.423 -0.1399 -2.7747 -3.809 1.2035 0.1955 1.9864 -1.7432 -1.6392 -3.7742 -3.6695 -0.7735 -1.2252 0.8435 -0.2512 -2.0651 2.8904 1.9109 -0.4807 -0.7601 0.1802 1.1357 1.2756 0.5568 0.5284 -2.3157 -1.6393 -1.293 -0.5245 1.8415 -0.7231 -0.0626 -0.6894 -1.1213 0.2045 -0.5922 0.7335 0.0326 4.1877 0.3351 -0.1699 0.9192 -1.4457 0.7327 -1.6325 -0.5433 0.515 0.8381 1.3286 -2.9163 -3.0056 -2.4637 -1.1053 -1.4083 -2.322 0.1809 -1.4577 -1.6347 -1.8427 0.5211 0.9212 -0.8148 -0.9019 1.4548 4.9328 4.2895 4.3567 1.9177 -2.3031 1.5903 -2.6325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F89700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17907319671120594894 12422481 6 18267886002651498473 13122387 1 17979353054454047886 13383661 66 17982474855696418950 1361 2 17761768469023694481 14068700 686 18339072826034748972 14725015 67 18262788696536106754 17627616 140 15310694061279011462 17809404 112 18125140651281609066 17909252 39 17901380414023400961 20764821 26 18262239898557350150 20775438 99 17978751732824824991 20775530 9 18341610455789653062 3027735 51 18339361975869506579 354706 35 17977933597822398886 4394409 98 16888889234426391230 4403749 210 18121468450423984624 463206 1 18266455404663536628 469060 322 18261681492220664816 50150288 127 16844190990007067579 5309563 4 18264488575381548958 6608658 132 12425568849750372597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.35 9.55 7.32 2.39 5.09 4.82 -2.3 5.8 1.17 -0.91 1.64 -1.83 -1.57 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1404.167 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 53 16 95 80 47 96 27 29 12 14 32 11 67 24 56 69 13 82 43 79 74 86 70 58 111 108 46 64 77 72 26 63 103 40 35 104 19 22 106 107 87 85 68 44 23 94 89 15 6 54 93 36 41 92 45 49 62 105 34 65 102 91 4 31 73 112 5 110 83 57 20 90 98 2 61 21 37 75 60 17 48 81 30 10 8 84 76 42 100 71 18 52 101 50 88 55 97 78 7 9 59 25 109 38 28 51 33 3 66 99 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 0.31 11 -0.23 12 -0.42 13 0.42 14 0.27 15 0.11 16 0.27 17 0.5 18 0.45 19 0.66 2 1.33 20 -0.14 21 0.05 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.4 28 0.28 29 0.19 3 -0.19 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 7 -0.57 8 -0.85 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 5 10 11 12 21 22 rings 6 20 23 24 25 26 29 rings 6 30 31 32 33 34 35 rings 7 2 8 9 13 14 15 16 rings 35 1 0 1 0 0 0 0 1 1