25245486 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 15 8 8 8 8 8 8 7 7 7 7 7 7 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 2 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 23 4 5 6 7 16 17 15 32 18 37 38 17 19 20 14 30 31 20 21 19 23 22 23 22 35 36 15 16 24 17 25 18 26 27 28 29 21 33 22 34 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 9 15 16 24 3 1 15 3 17 14 25 2 1 16 2 14 18 26 1 1 17 2 8 15 27 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 4.9002 0.9947 0.0455 3.701 4.2548 5.9227 5.5083 -1.3109 1.9361 -2.1446 -3.3379 -5.2713 -5.1048 1.2255 -0.0777 1.9899 -0.2919 3.0737 -2.6496 -1.0561 -3.1482 -4.5136 -4.6457 0.9993 -0.899 2.4185 -0.6599 2.6343 3.8188 2.7831 1.3613 -0.8051 -0.0659 -5.2827 -4.5417 -6.0991 4.7802 6.7916 -1.4517 0.3958 3.4143 -0.4033 -2.4952 -0.5896 -2.0701 0.0504 3.0331 -1.6705 0.8653 -0.4857 -2.3593 1.8895 2.2342 1.1558 1.031 0.2245 0.0291 -0.9896 -1.0446 -1.291 0.5275 1.1891 2.4009 1.8553 1.3125 -0.5504 0.782 2.722 3.4905 3.5497 -1.2033 1.1518 -2.9618 -2.5177 -3.2758 -0.9788 -0.3888 -0.7922 -0.4884 -0.6754 0.6646 0.5204 -1.6137 -0.082 1.5555 1.064 -1.1438 -0.5173 0.962 1.0114 0.3057 -0.0831 -0.6196 0.4309 -0.3523 0.7722 0.3679 0.2657 -1.1638 1.826 1.0108 -0.8132 -1.6128 1.0673 1.0058 2.0284 2.2616 -0.9399 1.1507 -1.7812 1.5468 0.8711 0.9419 0.7563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181372E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.7234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.481 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 18187640284753852178 12363563 72 18272380745692164790 12403259 118 11599712965857056386 12403259 226 18263360451382967885 12516196 113 18272649048146713642 12596602 18 15267053749161862110 12633257 1 15554443020160669698 12760667 363 18269556040259853422 12788726 201 18192428576615297682 13134695 92 17917144013356881121 13533116 47 18200316661979888195 13544592 145 18334851744860220665 13544653 18 18201720626775511140 13631057 29 18338522924845808090 13955234 65 18125162894400705664 14790565 3 17257087065555145021 14866123 147 18051978022008452601 17349148 13 17060344049757270519 17492 89 18124591152960569447 17804303 29 18114178683508431869 1813 80 17632591439465396332 18222031 100 17489593359487538396 193927 3 18342746187055873806 20374829 77 18260825994933246554 20403669 9 18341333301787672302 20645477 70 18342175613298040748 20832881 197 18411418388828332155 21065201 7 17895745305509163089 21250096 35 18412261705831299474 21279426 13 18337665317938423421 21682296 61 18342181081229901511 2215653 11 18408876331025196079 23175994 123 18411982459742123077 23559900 14 18261386792960613021 2838139 119 9151168719399359474 3004659 81 17894912919551859262 3027735 51 18125726677661989674 314173 85 18202286866626213396 314194 84 18131064952859631558 3421961 26 18341612672098389808 437815 12 18272089379110391612 465052 167 18201445791623295526 59682541 35 18272077324282041018 59755656 215 18114452380547562399 59755656 520 17693381040409928756 8863177 126 18191312769729256379 9709674 26 18045499970212359187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.08 12.08 2.96 1.17 4.43 1.45 -0.03 -10.2 -1.9 1.71 0.69 0.15 0.03 2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 97 90 46 58 121 51 20 84 116 53 112 22 47 67 109 75 70 23 36 74 104 11 103 38 117 37 8 110 61 119 99 6 86 69 92 63 48 33 52 62 60 108 27 2 10 95 40 30 113 56 59 64 29 100 4 71 17 87 118 122 50 26 9 25 76 55 32 35 68 15 101 80 3 82 123 98 72 57 78 96 114 102 19 43 93 7 54 12 66 85 16 42 120 13 5 83 28 73 31 106 81 24 45 105 79 88 77 14 21 91 111 41 89 115 65 18 94 107 34 39 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.51 10 -0.57 11 -0.57 12 -0.62 13 -0.9 14 0.27 15 0.28 16 0.28 17 0.54 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.47 3 -0.68 30 0.36 31 0.36 32 0.4 33 0.15 34 0.15 35 0.4 36 0.4 37 0.5 38 0.5 4 -0.55 5 -0.77 6 -0.77 7 -0.7 8 0.05 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 3 11 12 23 cation 3 12 13 22 cation 3 8 10 20 cation 4 1 5 6 7 anion 5 2 14 15 16 17 rings 5 8 10 19 20 21 rings 6 11 12 19 21 22 23 rings 23 4 2 2 0 0 0 0 1 3