441422 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 16 19 12 22 16 21 13 38 14 39 15 40 17 41 18 42 20 43 22 44 23 45 13 21 24 18 25 15 16 26 17 27 28 19 29 20 30 23 31 22 32 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 21 24 1 1 13 4 18 12 25 2 1 14 5 16 15 26 2 1 15 6 17 14 27 2 1 16 1 3 14 28 1 1 17 7 15 19 29 1 1 18 8 13 20 30 1 1 19 1 17 23 31 1 1 20 9 22 18 32 2 1 22 2 10 20 35 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 2.1817 -2.3576 0.3189 -2.5172 2.0122 4.7369 5.7671 -5.2206 -5.9223 -3.9774 2.9988 -1.9315 -2.9077 2.4881 3.9722 1.66 4.4559 -4.333 3.5173 -4.7096 -0.5227 -3.6228 3.9133 -1.8781 -2.8815 2.3438 4.1737 1.6473 4.521 -4.4584 3.5234 -4.9046 -0.5295 -0.1572 -3.556 3.8679 4.9197 -2.5302 2.1369 4.4029 5.7176 -4.947 -5.7709 -4.3683 2.1082 -0.833 1.0353 0.5711 -2.5577 2.7591 2.3573 -0.2158 -1.9074 0.8185 2.7145 -3.4159 -0.2244 -1.3234 1.5761 1.3896 0.3932 0.0001 -0.9811 -1.084 0.4427 -0.4864 1.4416 -2.4701 -0.1479 -1.4619 1.7197 1.5659 0.3686 -0.051 -1.117 -1.1043 0.4792 -0.5164 -1.4451 1.5656 -2.5311 -2.7463 -2.4424 2.6531 3.2357 -0.1838 -2.8011 0.7858 2.5799 -3.1579 0.1909 -0.2823 0.1388 0.4091 -0.4559 0.5906 -0.2302 -0.3813 0.4889 -0.3051 -0.2745 0.2396 -0.1869 0.1856 -0.1302 -0.3162 0.2851 0.247 -0.2498 -0.1632 -0.2836 0.2342 0.2491 1.3343 -1.2747 1.2631 -1.1939 -1.4144 1.3789 1.3283 -1.3481 -1.2417 -1.38 0.0996 1.3213 1.3416 -0.0781 1.3746 -1.4145 0.3399 -1.2009 -0.112 1.4489 -1.1843 0.0189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BC4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.2525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18413106190827377665 10616163 171 18339926042430671871 11405975 8 18341051822320477849 12107183 9 17908145369454675041 12236239 1 17988925591399860124 12596602 18 17418094359968538050 12788726 201 17345761780654823913 13167823 11 18413105056771668151 13533116 47 18343300345068925779 13583140 156 17988356086978354561 14341114 176 18410862078783898545 14790565 3 18047759479862320612 14866123 147 17044580042343992138 15196674 1 18410855468728652385 15250474 111 18271230703569365159 15256400 18 18409449146381365421 15442244 35 18338800005073832464 17492 89 18411419505562793199 17834072 33 18411981373025511814 17844677 252 18411989052458847977 17857418 61 18410007736800608383 1813 80 16877664551998882772 200 152 18131070476081942435 20645477 56 18334013878587736293 20645477 70 18202006516925913286 21065198 57 18410012139031005173 21065199 12 18409449202073288113 21267235 1 18410582807024898110 21421861 104 17751351782246534618 21859007 373 17605538960902217861 23402539 116 18412539934197518701 23559900 14 18411978078690578976 239999 70 18202290195558554454 3004659 81 18188494550029357982 33824 294 18410009966526945042 3421961 26 18339077082642497954 3545911 37 18410857659188632952 4073 2 18187652443669104570 4214541 1 18410575089338055717 5104073 3 18410013225979615235 542803 24 17489593371987350577 543358 83 18339083688080451762 58051976 100 18410857680805855543 59755656 215 18409169904930015222 77779 3 18410292505900885193 8272917 22 18412829075464265598 9709674 26 18408609183885675059 9981440 41 17469045917615533465 9995097 60 18411698764129968772 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 13.44 3.06 0.65 4.14 0.66 0.01 -0.33 0.56 -1.42 -0.07 -0.01 -0.02 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 124 123 113 48 28 103 98 83 120 115 18 114 90 91 74 56 3 102 39 42 46 58 109 11 30 117 75 105 5 121 31 19 88 71 55 22 54 122 106 44 101 60 112 38 34 108 25 40 57 80 4 27 81 77 2 118 13 52 67 97 47 53 32 23 82 100 104 72 89 51 59 125 94 26 79 110 21 41 107 7 76 86 12 61 16 20 64 63 96 17 49 9 36 45 99 92 37 35 10 15 95 85 73 62 24 33 43 70 87 116 84 69 8 66 29 78 50 119 65 111 93 14 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 19 rings 6 2 12 13 18 20 22 rings 23 10 10 0 0 0 0 0 1 1