24818575 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 9 8 8 8 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 24 24 24 26 26 27 27 28 29 30 21 25 28 47 29 48 8 10 12 7 18 25 43 9 14 11 15 13 31 32 12 18 33 19 20 16 34 17 35 17 36 37 38 21 39 22 40 23 23 41 42 25 26 27 29 44 28 45 30 30 46 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 6 -1 7 18 11 38 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 -4.3626 3.2423 6.9106 8.3157 -2.8508 1.3466 2.6523 -3.0402 -1.794 -3.8846 -0.8518 -1.5317 -4.7374 -4.2074 -1.7059 -4.0956 -2.8651 0.5594 -4.1439 -6.1197 -4.9326 -6.9084 -6.3148 4.9632 3.5435 5.9852 5.2741 6.6069 7.318 7.6289 -3.4075 -4.4856 -1.189 -5.1696 -0.7553 -4.983 -2.8033 0.9756 -3.0706 -6.596 -7.9846 -6.9285 2.9188 5.7498 4.4983 8.6677 6.0851 7.9214 3.4912 1.8418 -1.2765 1.4952 -0.3777 -0.0293 -0.1866 -1.6185 -2.0593 0.4418 -1.0403 -0.0198 1.1595 -2.3767 -3.3181 -3.622 -4.0875 -1.0267 2.0106 0.9725 2.6751 1.6367 2.4881 0.5653 0.8091 1.1519 -0.2503 -0.4794 0.9226 0.1071 1.1793 -0.2084 0.9283 -2.0267 -3.6968 -4.2366 -5.0592 -1.9146 2.1777 0.3129 1.4912 3.0052 -1.0593 1.7851 -0.6961 -0.0717 -1.5997 2.0262 2.0936 -1.0907 2.3573 -1.2659 -1.0951 -0.4668 -0.1436 -0.5296 -0.079 -1.6901 -0.3938 -1.0178 -0.6736 -0.3839 0.548 0.241 0.7005 -0.1324 0.2585 -0.6663 1.1977 0.2731 1.2049 -0.1331 -0.4974 -0.8795 0.955 1.2966 -0.5379 0.5501 -2.3473 -2.3372 -1.412 -0.7409 0.9124 0.3691 1.1831 0.3775 0.2635 -1.3866 0.279 1.9365 0.2996 -1.7316 1.5712 0.8162 2.7573 -1.979 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB38F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967535657738701445 10319926 262 18339068406460231770 10411042 1 17833834146982091919 10595046 47 17824260625912495694 10816530 145 18260828207116321533 11315181 36 18041275585955357654 12107183 9 18260825982254099020 12522641 68 18131065988474589599 12988421 55 18336825269964782789 13540713 5 17678754550878602511 15021287 119 16950565492882782589 15183329 4 18335134298301042732 15352257 5 13407070358722257352 1577012 14 18186515527977931158 16993089 31 14635146759983799082 17844677 252 18191309479978732812 18603816 31 13840556211550692121 21033648 29 17703210906890821298 21130935 74 18335413604741703898 21424621 283 18271529676363392145 21756936 100 18273211981226071669 220451 1 17894345593147926854 23081809 10 17894624894839628174 23522609 53 17895778273799895548 23559900 14 17825375543002503846 23569943 247 16806984607998728594 3663271 9 18187640349832275058 397830 11 12180135327823207110 4073 2 18410298021288337686 437795 51 16081368493537758178 445580 204 18059857234065691097 44802255 64 16773794805615477029 497634 4 17823126985820757062 5104073 3 18261946457854610896 5937810 71 18261966258029035404 59755656 520 18334009489073234959 6299153 45 18260824861125171226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.56 23.31 3.97 1.43 41.56 2.79 -0.44 -13.67 -3.77 -9.16 -1.66 0.43 -0.57 -3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 65 103 113 69 108 5 45 82 104 95 56 105 71 81 96 39 57 93 111 94 91 14 114 110 72 118 83 115 61 99 79 27 86 90 74 117 112 102 47 25 26 121 36 97 30 80 76 84 87 116 119 28 34 122 48 58 73 66 67 120 43 68 98 88 41 63 78 107 54 46 89 32 40 64 92 17 51 42 23 31 49 38 22 44 70 53 101 20 50 18 109 24 59 4 21 29 35 62 52 100 55 60 6 19 37 8 12 2 16 13 3 106 33 75 9 15 10 77 7 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 0.4 11 -0.09 12 -0.3 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 0.09 25 0.54 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.53 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 5 0.05 6 -0.51 7 -0.37 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 acceptor 1 7 donor 5 5 8 9 11 12 rings 6 13 19 20 21 22 23 rings 6 24 26 27 28 29 30 rings 6 8 9 14 15 16 17 rings 30 0 0 0 1 0 1 0 1 10