44600140 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 16 9 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 27 28 28 28 29 29 29 4 5 6 13 26 10 11 8 9 20 22 51 10 12 30 11 31 32 33 34 35 36 37 38 39 14 15 16 17 19 40 23 24 25 41 20 28 29 42 25 45 43 44 22 26 27 46 47 26 48 27 49 50 52 53 54 55 56 57 58 2 2 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 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 6 10 12 30 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 56 57 58 -2.066 2.3011 -1.4636 -3.004 -0.8192 -1.7319 4.0258 -0.6339 -2.9099 -0.2996 -2.442 -1.0116 -2.9225 -2.269 -4.2918 -0.847 -2.9846 6.2101 -5.0074 5.448 1.8889 3.3507 0.0649 -0.391 -4.3539 1.4329 0.977 7.6974 6.0521 0.2623 -3.4172 -3.6265 0.1291 0.441 -3.2874 -2.0264 -1.2005 -0.1936 -1.9046 -4.8325 -2.4927 5.7777 5.8862 5.5971 -6.0737 3.5095 3.7911 -0.2733 -1.088 -4.9114 3.6176 1.3169 8.1921 8.2081 7.8284 5.0062 6.6136 6.4252 -0.5628 2.7434 -3.7463 -1.2174 -0.0248 -1.5998 0.2726 -2.6055 -2.125 -3.1927 -2.7337 -3.6914 0.7282 1.5971 0.867 1.483 2.6046 -0.6603 1.8746 0.1897 1.2635 1.1432 2.1795 0.6768 2.7434 2.0699 0.5669 -0.7973 -0.0464 -2.0873 -2.8804 -1.3352 -2.4341 -3.9939 -3.203 -1.9785 -3.2675 -4.4124 -4.2478 0.2068 3.2914 -1.6693 1.196 -0.2489 1.9825 0.7674 2.1488 2.8143 0.1422 3.5276 -0.6614 -0.0642 0.1798 -1.4273 -1.2576 -0.039 -0.6252 0.9833 -1.5157 -0.8488 1.6181 -2.3988 -2.0101 -0.201 0.2679 -0.3721 0.5438 1.0011 1.857 -1.3785 -0.6718 0.202 -0.899 0.462 0.849 -0.4722 -0.2522 0.559 0.9615 1.2317 -0.3311 1.5049 0.6219 -0.0812 1.7545 -0.1361 -1.8658 -0.7337 -0.0652 0.7766 1.6658 0.9057 2.3701 2.5329 -2.3694 -1.484 -1.0784 -1.5703 1.5339 -0.4895 0.5802 1.5539 -0.4281 2.2511 1.2067 -1.1466 2.1439 1.1257 0.303 2.5714 -0.1217 -0.872 0.8487 -2.1892 -2.6075 -1.8929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A88B4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.9962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 14346088499343095018 107951 10 18336829697585714007 11036077 3 18336828593905440281 11315181 36 17275101726642688256 12156800 1 16591447377601527363 12166972 35 12606818346568875952 12643181 29 18410012101463314354 12788726 201 18058165017003763448 13135754 10 17895767321200592003 133893 2 17907561551136578093 14251740 79 18201998815569490688 14251757 5 18334857204054122684 14840074 17 17676774176039876188 15361156 5 18273495698150012668 18603816 31 17774425106833155198 19319366 153 17458341880493620858 23419403 2 17195504785662357439 23559900 14 17703211997586415000 3383291 50 18272644675469683959 340366 18 18186809097029328748 3411729 13 17910959041966380937 4015057 19 17417229035786248240 404807 14 14974085362578071996 4058900 60 17971470698380690169 4073 2 18340762733163538064 445580 44 11240003368959076858 463206 1 18335701586561849234 484985 159 18333732450508045955 5265222 85 18272371997034128524 58260988 521 18188789287996376545 70251023 43 17332792251026842847 9709674 26 18057592360371427000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.81 12.07 4.18 1.82 27.66 3.55 0.28 -2.78 3.02 -4.26 -0.9 -0.35 0.9 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.3 Conformer RMSD 7 2010.01.21 1 Diverse Conformer ID List 6 2012.02.08 1 33 32 73 74 124 122 67 72 106 89 128 59 50 113 13 88 91 5 58 101 16 9 123 120 105 12 2 92 80 60 4 117 18 22 17 63 54 46 57 95 104 96 118 103 51 21 93 98 23 108 85 71 78 25 42 109 76 31 56 6 100 111 102 82 114 49 38 126 3 7 39 68 30 24 19 34 8 55 107 40 90 97 75 41 47 45 84 116 52 70 62 35 110 26 87 94 79 66 125 119 53 44 121 127 36 20 77 37 69 65 48 112 43 14 10 81 99 27 83 29 86 11 61 28 115 64 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.45 10 0.28 11 0.28 13 -0.01 15 -0.15 17 -0.15 19 -0.15 2 -0.19 20 0.27 21 -0.14 22 0.41 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 3 -0.56 4 -0.65 40 0.15 41 0.15 45 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.36 52 0.15 6 -0.85 7 -0.9 8 0.36 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 18 28 29 hydrophobe 6 13 14 15 17 19 25 rings 6 16 21 23 24 26 27 rings 6 3 6 8 9 10 11 rings 29 1 1 0 0 0 0 0 1 1