5280497 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 57 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 9 9 10 15 49 25 57 25 7 8 26 10 11 27 9 28 29 30 12 31 13 32 33 14 34 16 35 15 36 17 37 18 38 19 39 40 21 41 42 20 43 44 22 45 46 23 47 48 24 50 51 25 52 53 54 55 56 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 6 1 8 7 26 2 1 7 6 10 11 27 1 1 9 1 2 8 30 1 1 10 2 7 12 31 1 1 15 3 17 14 37 2 1 12 10 34 14 36 15 2 1 13 11 35 16 18 38 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 57 -4.5013 -3.3819 0.8933 3.0939 0.8578 -3.6451 -2.1945 -4.4488 -4.5422 -2.2028 -1.4094 -1.0053 -1.3449 -0.1523 1.0512 -0.4495 2.3613 0.6739 2.6151 3.8816 0.6274 4.1762 1.7825 5.4354 1.8284 -3.8062 -1.7329 -5.4002 -3.8973 -5.4803 -2.2707 -1.8611 -0.3963 -0.8371 -2.1189 -0.3245 1.1376 -0.53 3.1969 2.3515 1.6144 0.7171 2.6922 1.7687 3.7819 4.7366 -0.3242 0.64 0.0897 3.3289 4.297 1.7048 2.7276 6.3065 5.3321 5.6286 3.124 0.162 1.6471 4.569 -1.1943 -0.8649 -0.8476 -0.3373 -0.5876 0.8175 1.2115 -0.7867 1.7379 -2.2652 2.6304 3.1586 -3.137 2.9295 -2.7493 1.457 1.2333 -3.4527 -0.2414 -3.0769 -0.4069 -1.6059 -1.8519 -0.7867 -1.122 -0.6658 1.3507 1.6622 -0.3375 -0.3693 1.3733 -2.6645 3.0075 2.7156 -4.1843 3.3276 3.5202 -3.0156 -1.6683 0.8891 1.0398 1.7696 1.6775 -3.2143 -4.5395 4.7153 -0.6962 -0.7801 -3.6404 -3.3499 0.0118 0.0952 -1.4679 -0.2458 1.1196 -0.4603 -0.8498 -2.4659 -2.2661 0.4619 0.3753 -0.8346 -0.2066 0.2413 1.6057 -0.4784 1.8616 0.0451 -0.6838 1.3734 0.0822 0.4564 0.4179 1.2508 -0.9071 1.5279 -1.8401 2.3656 -2.192 0.8633 -0.5149 -0.9087 -1.774 -0.3815 1.2403 2.5016 1.5752 -1.4889 2.5148 1.0505 -1.6831 1.6525 -0.508 1.0082 0.9558 0.3019 -0.5159 0.975 2.2027 0.7258 -1.3995 -0.7568 -1.378 2.0538 0.581 -2.776 -1.3561 1.8515 3.3328 2.5525 -2.7141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12539773 59 16109278874132496418 12633257 1 18334009527622263984 13402501 40 18341336596206676422 13773456 73 17603877732066070843 17921350 177 18119823640587894660 17974551 9 17459469047130900978 20600515 1 17967254182761912852 20642791 35 17761770672547684833 22113638 7 18264193859331654272 23559900 14 18337128803181453956 238918 7 18200017461905281266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 8.32 4.89 2.21 0.1 1.22 0.64 1.33 -3.7 -2.37 1.51 -2.29 -1.86 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 121 28 61 125 87 153 90 78 155 116 95 33 10 68 42 106 50 34 127 79 96 70 35 9 150 18 103 161 66 109 53 130 149 14 29 51 52 110 132 105 120 65 93 38 80 113 99 135 162 85 4 124 27 12 141 6 25 32 2 71 112 159 108 160 15 77 144 133 151 24 73 139 7 136 117 57 62 142 63 114 22 26 81 55 107 94 41 140 100 21 123 17 83 45 84 138 98 157 11 75 134 143 156 91 47 58 46 8 129 30 88 43 5 118 148 40 44 82 146 3 152 147 64 19 54 86 20 48 89 56 69 31 115 16 74 145 59 137 36 163 37 67 102 128 13 119 92 23 39 104 101 49 72 131 126 158 154 122 97 76 60 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.52 10 0.42 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.14 2 -0.54 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.15 36 0.15 38 0.15 4 -0.65 49 0.4 5 -0.57 57 0.5 6 0.26 9 0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 18 21 23 hydrophobe 4 17 19 20 22 hydrophobe 7 1 2 6 7 8 9 10 rings 25 5 5 0 2 2 0 0 1 1