69345609 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 22 23 23 24 10 14 10 13 28 14 37 38 19 23 20 24 8 9 10 25 14 26 27 11 12 16 29 17 30 15 18 19 31 21 32 21 33 22 34 20 22 35 36 24 39 40 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 7 8 9 10 25 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 -1.0353 -2.1224 0.001 -4.0203 4.5852 5.3787 -2.4027 -3.3689 -3.0051 -1.0763 -3.8778 -2.6849 1.3688 -3.0766 2.327 -4.4305 -3.2377 1.765 3.6796 4.0814 -4.1105 3.1159 5.8777 6.2688 -2.2031 -3.3714 -4.3948 -0.1966 -4.1331 -2.0071 2.0157 -5.1066 -2.9885 1.0925 -4.5401 3.4141 -4.805 -3.9557 6.5855 7.3061 -0.9986 -3.1663 -0.2052 -3.9038 0.6937 -0.0621 -0.4891 -1.6082 0.8967 -0.5955 1.1513 1.9129 -0.1697 -2.9518 0.2453 2.4223 3.1839 -0.5471 0.2897 -0.0932 3.4386 -0.5063 0.7174 0.3449 -0.6286 -1.7557 -1.3506 0.0961 0.3889 1.7291 0.5418 2.6223 3.9752 -0.8791 4.4284 -0.8044 -3.7049 -4.8475 1.0465 0.3603 -1.5929 1.2883 0.3578 0.2239 1.4987 -1.0544 0.3332 -0.1006 0.1616 -0.4337 -0.8961 1.0619 -0.0024 0.5467 0.9207 -1.0537 0.9045 -1.2768 0.5907 -0.7022 -0.1533 -1.6172 1.1269 -0.1316 1.4049 -1.1875 0.1976 1.3093 -1.6256 1.891 1.9214 -1.8799 1.6053 -2.0548 -0.2766 -2.6205 -0.3884 0.5908 1.877 -0.4412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422214900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18272368655275285321 105312 117 18337670806927642493 10912923 1 17676486185829632316 11056379 131 18337396036157756915 11545043 162 18343588456139425770 11796584 16 18338803304516570926 12107183 9 17972869273002822730 12616971 3 16660366970186098988 12788726 201 18044106863025839131 12930653 34 18411420609168876422 13583140 156 18130786772007045454 14068700 675 18042965578815122311 14178342 30 18334298668915644358 14468879 13 17988640757753651047 15463212 79 18187925024232469953 17844677 252 18337957904338192752 17980427 26 17834946478722243471 19489759 90 18410852170225463174 200 152 16009300015515118366 20645477 70 16630250208439951278 21033648 29 17632284688452778368 21033650 10 18117303444015093710 21065201 7 18412549808053304598 21304303 282 18263346037694405695 2132832 1 18042688493014978485 21401589 2 18270971124773272809 21426921 1 18408887369154456427 21792961 116 17846509119467926396 22182313 1 17775018885555333702 22956985 138 16968011727723527059 23557571 272 18342462551267618557 268830 7 14476963432510779418 341906 21 18411133615496417192 376196 1 17841995477595426157 4073 2 18411702076309493682 4409770 3 18335415795201196895 469060 322 18189075186710378377 497634 4 17895471539571585294 508706 21 18271802393622867616 5104073 3 18131075909601220426 531348 171 17917987231242506134 57634706 229 18056780757529065993 59755656 520 18262232219087292159 6677587 24 15800394791277299439 77188 2 17832710445897154699 90127 26 18131632309665626664 9849439 229 18050284761402060833 9981440 41 18130218264445181327 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.25 13.26 3.55 1.37 17.15 1.61 0.16 -5.08 -0.33 -9.17 -0.99 0.7 -0.03 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 92 135 107 103 34 79 138 48 117 99 4 130 144 85 68 115 69 89 21 2 145 53 18 61 19 54 7 87 56 12 81 142 127 52 80 100 125 51 77 26 148 36 23 147 93 124 17 84 109 134 123 30 33 35 62 5 45 102 94 126 106 133 146 27 120 74 108 91 65 110 31 136 112 29 67 38 63 132 32 40 97 9 119 41 76 55 49 46 101 121 90 143 64 16 86 73 37 50 131 149 58 42 88 116 104 113 137 96 66 140 20 13 22 28 71 59 122 3 128 70 60 57 47 8 6 118 25 105 95 98 114 139 72 78 14 83 75 15 44 141 43 82 150 39 10 11 24 129 151 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.12 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.57 20 0.31 21 -0.15 22 -0.15 23 0.16 24 0.16 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 4 -0.8 40 0.15 5 -0.62 6 -0.62 7 0.2 8 0.06 9 -0.14 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 13 15 18 19 20 22 rings 6 5 6 19 20 23 24 rings 6 9 11 12 16 17 21 rings 24 1 0 1 0 0 0 0 1 27