3151537 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 8 8 8 8 8 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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 30 30 30 31 31 31 32 32 32 13 19 16 17 29 30 29 8 14 35 9 15 36 16 37 17 38 11 12 13 33 14 16 15 17 18 21 22 20 34 20 23 39 40 41 42 43 44 45 24 25 27 46 28 47 27 28 29 48 49 31 32 50 51 52 53 54 55 56 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 0.4536 1.8068 4.2951 -6.2231 -6.772 2.5416 6.249 2.0831 6.1097 2.7644 2.6169 4.1524 1.7046 2.8267 5.0951 2.1179 4.8198 1.8204 -0.3086 0.485 3.2795 5.0183 -1.7259 -2.6045 -2.2378 -4.4869 -3.9817 -3.615 -5.9228 -7.4214 -7.3387 -7.6019 2.5171 2.7115 2.3695 7.1495 1.8092 6.8622 0.1586 4.2199 3.4452 2.5308 5.2255 4.0346 5.7573 -2.2424 -1.5911 -4.6475 -3.9801 -8.2752 -8.1964 -7.326 -6.4226 -8.5207 -7.6419 -6.7525 -0.4806 0.5832 -0.7874 0.7005 -1.5038 3.5612 -1.0959 2.8779 -1.2007 0.0911 1.4157 -0.4158 -0.9265 2.6884 -0.6035 1.5264 -0.8157 -2.1719 -1.5207 -2.5848 3.1992 -0.3266 -1.2927 -2.2957 -0.0664 -0.8493 -2.0745 0.1547 -0.6192 1.1916 0.9835 2.6584 0.2848 -2.7583 4.5469 -1.0575 3.3519 -1.538 -3.5445 3.7494 2.3925 3.8756 -1.238 0.0374 0.4303 -3.2608 0.7399 -2.8663 1.1148 0.6348 1.4402 -0.0755 1.4272 3.066 2.7813 3.254 -0.29 2.2106 1.8153 0.2814 -0.0907 0.7307 -0.9569 1.807 0.3865 -0.6201 0.0955 -0.5647 -0.1848 -0.285 -1.5053 1.5032 0.715 0.2776 0.1389 0.4994 -1.606 -2.9642 0.1237 0.5446 -0.3114 0.0953 0.5303 -0.3255 0.0806 -0.3289 -1.8335 0.0314 -1.6733 0.445 0.594 -1.4125 2.657 0.9716 0.8745 -1.4992 -2.3253 -2.0309 -3.5346 -3.2717 -3.2467 0.89 -0.6491 0.8643 -0.6811 0.0765 -2.3381 -2.1075 -2.2396 -0.4008 1.1191 -0.3209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003016B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 69.212 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240489070946601781 10763959 59 18411138026438035421 11089746 13 18343297072678418639 11421498 54 14851874830034855068 11456790 92 18187363173489983547 11720765 8 18130517387864588844 12166972 35 17988927781849200874 12596602 18 15285365011668434821 12664476 115 18335422353658299889 12741549 16 17203040787347243034 13150687 139 10950906668651648194 13782708 43 18198632214477868555 13944108 23 18264492780476265541 15064981 194 18343031004318922457 15183329 4 18411144610221979915 15198563 99 18128557985346116100 15238133 3 18333730226115607722 15297060 5 14418141724771971176 15439362 3 18046068422541665444 18335252 114 18341043026385795743 21033648 29 18261105339495317697 21223535 225 18200304400228663837 21279426 13 18341896316318317433 21623969 137 8574712408107632377 221357 26 18272374156795724636 22224240 67 11169920515316754846 23559900 14 18341891892322927435 23576562 1 18270120265375093550 24893992 56 18408603652758647139 249057 3 17917711314069702759 2747138 104 17825399728918513547 2838139 119 18342451539994747517 3004659 81 18410575101890635504 340366 18 17775009041664767590 3411729 13 18196367251206112544 350125 39 18334856099978073397 4144715 1 18189060957257191435 4340502 62 12757153502172239578 504579 68 18201143409499850447 5104073 3 18040714822688780067 54076057 255 17822019717719200420 57724786 102 18042401494425728540 6081469 158 17704076167045169430 6086070 43 18341610430157220315 633830 44 18338227301318565703 6371009 1 18342453708462953233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.27 18.95 3.3 1.65 32.32 2.46 0.42 4.46 5.91 -0.5 -0.6 -2.52 0.65 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 78 87 88 55 110 9 117 75 79 82 103 118 51 16 28 129 91 43 63 20 124 71 15 130 80 68 89 134 95 101 122 65 121 7 34 66 17 38 125 4 45 67 48 72 104 52 133 109 97 99 83 61 94 64 119 77 21 49 98 131 60 30 107 41 113 135 116 10 47 96 74 128 32 23 14 123 112 115 62 58 46 126 85 81 127 37 92 44 39 25 102 132 6 33 86 56 105 69 93 24 27 40 42 19 5 73 54 90 36 108 59 76 57 12 35 18 84 111 22 50 70 120 31 26 3 29 114 106 11 13 100 8 53 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 34 0.15 35 0.4 36 0.4 37 0.37 38 0.37 39 0.15 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 30 31 32 hydrophobe 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 32 0 0 0 0 0 0 0 1 15