5281365 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 8 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 19 55 3 4 22 23 8 24 25 9 12 6 8 14 11 26 27 9 10 28 29 30 31 13 32 33 15 34 35 36 37 38 16 18 39 40 41 17 42 43 44 45 20 21 19 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 12 9 31 7 2 1 5 6 14 8 30 3 2 1 13 10 16 18 46 19 2 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 7.5659 -1.2182 -2.6776 -0.2074 -4.0208 -4.4509 1.6954 -3.1166 0.6358 3.0487 -4.0955 -0.1474 4.1144 -4.7183 -2.6277 3.8025 -2.0198 5.2815 6.3859 -0.5219 -2.7079 -0.9769 -1.1175 -2.8087 -3.3146 -3.9976 -5.5349 1.3882 1.7765 -2.6786 0.5784 2.9576 3.3567 -4.3862 -4.7081 -0.9866 0.7768 -0.213 -4.8291 -5.735 -4.1779 -2.002 4.6879 3.1573 3.2809 5.4635 6.5754 6.1895 -0.2546 -0.1012 -0.044 -2.3643 -3.7954 -2.4698 8.2801 0.3305 -3.0554 -2.6265 -1.9387 -0.5838 0.4258 -0.4575 -1.5599 -1.5204 -1.0658 1.8817 -1.3172 -0.0089 -0.4767 2.0889 1.0471 2.4561 0.0166 1.0156 2.6075 2.741 -3.8514 -3.5086 -2.3064 -3.5068 0.1707 0.3458 0.3248 0.0382 -1.6232 -2.0157 -1.6295 -1.7893 2.516 2.218 -0.6284 -0.7718 -2.0966 -1.4428 -0.0891 0.202 1.9129 1.419 0.6383 1.8906 -0.7703 1.476 1.8174 3.643 1.9583 2.3485 2.038 2.6664 3.7563 0.9894 -0.1024 0.1689 0.3753 0.326 -0.3773 -1.4202 -0.5423 -0.591 -0.6384 -0.1542 -1.0837 1.6983 0.027 0.9535 -0.8322 1.0529 0.3121 -0.6449 -0.5042 0.3601 1.6167 0.885 -0.8263 1.4142 0.2256 -2.3875 -1.5709 0.1563 -1.5184 -1.5864 -1.6068 0.7833 -0.9201 -1.9306 -0.2426 1.8397 1.9023 2.4659 1.4547 0.8237 1.6182 -1.7068 1.5746 1.8393 0.5897 -1.3753 -1.4796 0.2088 0.5953 1.1345 -0.5903 2.3829 1.5675 1.9515 -0.066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050965500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.7641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18410016562921569562 10454371 7 18340217375217066452 10498660 4 18339350852473961127 10730089 173 18408603669400257486 10759866 29 18041830706146410171 12596602 18 16950280728161342562 13402501 40 18343016726682014233 13403585 85 18336545023158736470 13583140 156 16732990820812188248 14123250 116 17914054201220373817 14251740 79 18342740719119518040 14251757 5 18335702809788823218 14251764 38 18197216945311770334 14251764 75 17837216974191892929 14765038 42 18128551392101421993 14931854 50 18339627959310806813 15183329 4 18409729522511365926 17492 54 18189033358039667437 18336668 15 17968098667547573300 20101258 96 17902516213951414379 20765182 40 18412254052473547066 21236236 1 18341617001530756508 23402539 116 18412822520874823062 23557571 272 18339929315200883390 23559900 14 18341043120933436080 445580 37 18261967323164255996 469060 322 17604450547638239081 59567204 34 18410294744275679036 6299153 45 18042395847509098578 7226269 152 18334856142927778706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 13.42 3.46 1.28 25.62 0.29 0.27 4.28 -2.78 -3.91 0.71 -0.97 0.35 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.534 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 56 160 88 43 68 67 55 176 7 111 130 13 69 59 178 82 45 159 132 81 25 84 47 154 10 179 108 92 148 94 145 102 127 161 18 97 150 101 118 8 115 156 28 100 75 171 131 65 77 48 141 98 37 128 140 62 51 170 168 107 153 20 57 104 165 113 175 49 151 167 44 158 126 149 38 162 177 125 80 33 137 135 95 17 138 70 30 112 66 60 5 96 164 157 85 16 169 64 76 143 117 174 155 23 15 93 42 26 24 114 91 31 52 50 86 129 172 139 72 166 173 61 152 73 41 103 109 1 71 22 180 99 78 146 58 87 163 46 123 34 110 27 11 74 122 21 83 36 89 144 32 14 6 106 9 3 116 142 39 147 105 29 63 119 79 40 136 120 90 53 133 121 134 2 124 12 19 35 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.14 11 0.14 12 0.14 13 -0.28 14 0.14 15 -0.29 16 0.14 17 -0.28 18 -0.29 19 0.42 2 0.14 20 0.14 21 0.14 3 0.14 30 0.15 31 0.15 4 -0.28 42 0.15 46 0.15 5 -0.28 55 0.4 6 0.14 7 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 14 hydrophobe 1 16 hydrophobe 3 17 20 21 hydrophobe 4 2 3 4 8 hydrophobe 4 5 6 11 15 hydrophobe 4 7 9 10 13 hydrophobe 21 0 0 0 3 3 0 0 1 1